LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 273.15 -14160 0 -14018.806 3192.353 47241.7 1000 282.48835 -14011.865 0 -13865.844 57.090958 47879.78 Loop time of 21.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.722 timesteps/s 59.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.111 | 21.111 | 21.111 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050065 | 0.050065 | 0.050065 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22422 | 0.22422 | 0.22422 | 0.0 | 1.05 Other | | 0.0182 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 492764 ave 492764 max 492764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492764 Ave neighs/atom = 123.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 282.48835 -14011.865 0 -13865.844 57.090958 47879.78 2000 271.19593 -14019.915 0 -13879.731 -802.99109 47875.235 Loop time of 22.6237 on 1 procs for 1000 steps with 4000 atoms Performance: 3.819 ns/day, 6.284 hours/ns, 44.201 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.343 | 22.343 | 22.343 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.27 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.2008 | 0.2008 | 0.2008 | 0.0 | 0.89 Other | | 0.01806 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514426 ave 514426 max 514426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514426 Ave neighs/atom = 128.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 271.19593 -14019.915 0 -13879.731 -802.99109 47875.235 3000 270.62313 -14009.347 0 -13869.458 286.33157 47877.729 Loop time of 19.88 on 1 procs for 1000 steps with 4000 atoms Performance: 4.346 ns/day, 5.522 hours/ns, 50.302 timesteps/s 68.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.851 | 21.851 | 21.851 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050402 | 0.050402 | 0.050402 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25544 | 0.25544 | 0.25544 | 0.0 | 1.15 Other | | 0.04322 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514104 ave 514104 max 514104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514104 Ave neighs/atom = 128.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 312.88095 -13987.271 0 -13825.539 627.26039 47967.846 4000 306.17026 -13995.367 0 -13837.104 -702.42446 47979.107 Loop time of 19.4483 on 1 procs for 1000 steps with 4000 atoms Performance: 4.443 ns/day, 5.402 hours/ns, 51.418 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.179 | 19.179 | 19.179 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046775 | 0.046775 | 0.046775 | 0.0 | 0.24 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17601 | 0.17601 | 0.17601 | 0.0 | 0.91 Other | | 0.04646 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514007 ave 514007 max 514007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514007 Ave neighs/atom = 128.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 306.17026 -13995.367 0 -13837.104 -702.42446 47979.107 5000 308.26307 -13989.532 0 -13830.187 109.23552 47975.031 Loop time of 20.795 on 1 procs for 1000 steps with 4000 atoms Performance: 4.155 ns/day, 5.776 hours/ns, 48.088 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.579 | 20.579 | 20.579 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046173 | 0.046173 | 0.046173 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.73 Other | | 0.01793 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513497 ave 513497 max 513497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513497 Ave neighs/atom = 128.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 317.193678330805, Press = -702.986150409565 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 308.26307 -13989.532 0 -13830.187 109.23552 47975.031 6000 314.55061 -13994.838 0 -13832.244 1277.0421 47912.68 Loop time of 20.4926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.216 ns/day, 5.692 hours/ns, 48.798 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.207 | 20.207 | 20.207 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065024 | 0.065024 | 0.065024 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20279 | 0.20279 | 0.20279 | 0.0 | 0.99 Other | | 0.01745 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513642 ave 513642 max 513642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513642 Ave neighs/atom = 128.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823170896202, Press = -10.7375580572993 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 314.55061 -13994.838 0 -13832.244 1277.0421 47912.68 7000 314.23606 -13994.794 0 -13832.362 -1758.1389 48021.882 Loop time of 22.629 on 1 procs for 1000 steps with 4000 atoms Performance: 3.818 ns/day, 6.286 hours/ns, 44.191 timesteps/s 59.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.343 | 22.343 | 22.343 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054253 | 0.054253 | 0.054253 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2141 | 0.2141 | 0.2141 | 0.0 | 0.95 Other | | 0.01767 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514275 ave 514275 max 514275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514275 Ave neighs/atom = 128.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.280511112015, Press = 0.911146842236143 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 314.23606 -13994.794 0 -13832.362 -1758.1389 48021.882 8000 310.97603 -13992.019 0 -13831.272 -1058.761 48007.057 Loop time of 19.6026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.408 ns/day, 5.445 hours/ns, 51.014 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.276 | 19.276 | 19.276 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074618 | 0.074618 | 0.074618 | 0.0 | 0.38 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.22214 | 0.22214 | 0.22214 | 0.0 | 1.13 Other | | 0.02964 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513076 ave 513076 max 513076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513076 Ave neighs/atom = 128.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908025750581, Press = -32.4551615925315 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 310.97603 -13992.019 0 -13831.272 -1058.761 48007.057 9000 309.97885 -13998.517 0 -13838.285 483.06273 47927.83 Loop time of 20.0973 on 1 procs for 1000 steps with 4000 atoms Performance: 4.299 ns/day, 5.583 hours/ns, 49.758 timesteps/s 71.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.866 | 19.866 | 19.866 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056066 | 0.056066 | 0.056066 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.78 Other | | 0.01856 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513411 ave 513411 max 513411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513411 Ave neighs/atom = 128.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.718117833491, Press = -9.48878177392385 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 309.97885 -13998.517 0 -13838.285 483.06273 47927.83 10000 311.7415 -13997.255 0 -13836.113 358.45974 47937.253 Loop time of 22.6152 on 1 procs for 1000 steps with 4000 atoms Performance: 3.820 ns/day, 6.282 hours/ns, 44.218 timesteps/s 61.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.283 | 22.283 | 22.283 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035486 | 0.035486 | 0.035486 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26549 | 0.26549 | 0.26549 | 0.0 | 1.17 Other | | 0.03095 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514244 ave 514244 max 514244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514244 Ave neighs/atom = 128.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.637692841638, Press = -6.4401513960427 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 311.7415 -13997.255 0 -13836.113 358.45974 47937.253 11000 312.1951 -13995.17 0 -13833.793 168.0975 47952.087 Loop time of 22.0923 on 1 procs for 1000 steps with 4000 atoms Performance: 3.911 ns/day, 6.137 hours/ns, 45.265 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.785 | 21.785 | 21.785 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06935 | 0.06935 | 0.06935 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19119 | 0.19119 | 0.19119 | 0.0 | 0.87 Other | | 0.04624 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513459 ave 513459 max 513459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513459 Ave neighs/atom = 128.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866639636172, Press = -7.6527682330075 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 312.1951 -13995.17 0 -13833.793 168.0975 47952.087 12000 317.30785 -13992.637 0 -13828.617 313.06094 47960.311 Loop time of 18.5142 on 1 procs for 1000 steps with 4000 atoms Performance: 4.667 ns/day, 5.143 hours/ns, 54.013 timesteps/s 71.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.324 | 18.324 | 18.324 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034304 | 0.034304 | 0.034304 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13794 | 0.13794 | 0.13794 | 0.0 | 0.75 Other | | 0.01759 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513547 ave 513547 max 513547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513547 Ave neighs/atom = 128.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.076911170491, Press = -5.39211059397161 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 317.30785 -13992.637 0 -13828.617 313.06094 47960.311 13000 311.45277 -13995.154 0 -13834.16 660.0906 47932.519 Loop time of 19.0582 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.294 hours/ns, 52.471 timesteps/s 68.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.815 | 18.815 | 18.815 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045153 | 0.045153 | 0.045153 | 0.0 | 0.24 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.18085 | 0.18085 | 0.18085 | 0.0 | 0.95 Other | | 0.01729 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513757 ave 513757 max 513757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513757 Ave neighs/atom = 128.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.192591647625, Press = -0.824224566988602 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 311.45277 -13995.154 0 -13834.16 660.0906 47932.519 14000 317.47989 -13993.378 0 -13829.269 -1960.487 48035.036 Loop time of 19.2404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.491 ns/day, 5.345 hours/ns, 51.974 timesteps/s 69.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.002 | 19.002 | 19.002 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046542 | 0.046542 | 0.046542 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15319 | 0.15319 | 0.15319 | 0.0 | 0.80 Other | | 0.03834 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514372 ave 514372 max 514372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514372 Ave neighs/atom = 128.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.274836445591, Press = -6.59224592865266 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 317.47989 -13993.378 0 -13829.269 -1960.487 48035.036 15000 311.89726 -13993.865 0 -13832.642 1739.6184 47901.615 Loop time of 18.532 on 1 procs for 1000 steps with 4000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.961 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.344 | 18.344 | 18.344 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033791 | 0.033791 | 0.033791 | 0.0 | 0.18 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.13632 | 0.13632 | 0.13632 | 0.0 | 0.74 Other | | 0.01742 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513310 ave 513310 max 513310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513310 Ave neighs/atom = 128.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.299789234432, Press = -5.93987517495633 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 311.89726 -13993.865 0 -13832.642 1739.6184 47901.615 16000 314.18844 -13992.172 0 -13829.765 349.27626 47957.234 Loop time of 20.3547 on 1 procs for 1000 steps with 4000 atoms Performance: 4.245 ns/day, 5.654 hours/ns, 49.129 timesteps/s 66.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.111 | 20.111 | 20.111 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07424 | 0.07424 | 0.07424 | 0.0 | 0.36 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.15139 | 0.15139 | 0.15139 | 0.0 | 0.74 Other | | 0.01783 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514783 ave 514783 max 514783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514783 Ave neighs/atom = 128.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386700895945, Press = 1.16380159965529 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 314.18844 -13992.172 0 -13829.765 349.27626 47957.234 17000 314.67653 -13994.894 0 -13832.234 -712.13742 47983.065 Loop time of 20.6121 on 1 procs for 1000 steps with 4000 atoormance: 4.420 ns/day, 5.430 hours/ns, 51.159 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.31 | 19.31 | 19.31 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034132 | 0.034132 | 0.034132 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.81 Other | | 0.04396 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514233 ave 514233 max 514233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514233 Ave neighs/atom = 128.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850585432693, Press = -0.900947508312527 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 250.00075 -14028.649 0 -13899.42 -1478.6713 47856.289 18000 255.34009 -14028.613 0 -13896.625 -2749.509 47904.077 Loop time of 20.6972 on 1 procs for 1000 steps with 4000 atoms Performance: 4.174 ns/day, 5.749 hours/ns, 48.316 timesteps/s 65.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.422 | 20.422 | 20.422 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034448 | 0.034448 | 0.034448 | 0.0 | 0.17 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.2233 | 0.2233 | 0.2233 | 0.0 | 1.08 Other | | 0.01787 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513579 ave 513579 max 513579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513579 Ave neighs/atom = 128.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890028111641, Press = 0.0143303734322939 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 255.34009 -14028.613 0 -13896.625 -2749.509 47904.077 19000 249.10917 -14025.019 0 -13896.252 -1091.5941 47855.42 Loop time of 20.2359 on 1 procs for 1000 steps with 4000 atoms Performance: 4.270 ns/day, 5.621 hours/ns, 49.417 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.865 | 19.865 | 19.865 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10306 | 0.10306 | 0.10306 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23771 | 0.23771 | 0.23771 | 0.0 | 1.17 Other | | 0.02965 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513106 ave 513106 max 513106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513106 Ave neighs/atom = 128.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007701900662, Press = 2.00424933517497 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 249.10917 -14025.019 0 -13896.252 -1091.5941 47855.42 20000 250.39192 -14024.53 0 -13895.099 -242.99933 47828.061 Loop time of 20.5237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.701 hours/ns, 48.724 timesteps/s 64.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.322 | 20.322 | 20.322 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033843 | 0.033843 | 0.033843 | 0.0 | 0.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.73 Other | | 0.01752 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513758 ave 513758 max 513758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513758 Ave neighs/atom = 128.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.017578051271, Press = 0.587324938923642 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 250.39192 -14024.53 0 -13895.099 -242.99933 47828.061 21000 249.62758 -14030.397 0 -13901.362 -290.34307 47808.653 Loop time of 19.7295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.480 hours/ns, 50.686 timesteps/s 67.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.5 | 19.5 | 19.5 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034597 | 0.034597 | 0.034597 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16992 | 0.16992 | 0.16992 | 0.0 | 0.86 Other | | 0.02535 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514261 ave 514261 max 514261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514261 Ave neighs/atom = 128.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94644983831, Press = 0.90492722783801 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 249.62758 -14030.397 0 -13901.362 -290.34307 47808.653 22000 251.88965 -14025.176 0 -13894.971 -950.49035 47851.171 Loop time of 20.2125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.275 ns/day, 5.615 hours/ns, 49.474 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.926 | 19.926 | 19.926 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066854 | 0.066854 | 0.066854 | 0.0 | 0.33 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.20163 | 0.20163 | 0.20163 | 0.0 | 1.00 Other | | 0.01768 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5142191 ave 514271 max 514271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514271 Ave neighs/atom = 128.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.122355655111, Press = 2.8243121159126 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 271.45477 -14014.947 0 -13874.629 760.59561 47838.327 23000 276.43565 -14017.364 0 -13874.472 2231.5359 47781.39 Loop time of 19.7387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.662 timesteps/s 66.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.443 | 19.443 | 19.443 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06633 | 0.06633 | 0.06633 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20442 | 0.20442 | 0.20442 | 0.0 | 1.04 Other | | 0.02478 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514505 ave 514505 max 514505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514505 Ave neighs/atom = 128.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.212466289922, Press = -2.73316655389984 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 276.43565 -14017.364 0 -13874.472 2231.5359 47781.39 24000 269.37686 -14016.016 0 -13876.772 -1857.1175 47925.022 Loop time of 18.5284 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.971 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.277 | 18.277 | 18.277 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035438 | 0.035438 | 0.035438 | 0.0 | 0.19 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1971 | 0.1971 | 0.1971 | 0.0 | 1.06 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 515229 ave 515229 max 515229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515229 Ave neighs/atom = 128.807 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.243522317846, Press = -0.66744743201895 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 269.37686 -14016.016 0 -13876.772 -1857.1175 47925.022 25000 282.22517 -14014.607 0 -13868.722 -577.23933 47889.252 Loop time of 19.6516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.397 ns/day, 5.459 hours/ns, 50.886 timesteps/s 70.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.317 | 19.317 | 19.317 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048074 | 0.048074 | 0.048074 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.24238 | 0.24238 | 0.24238 | 0.0 | 1.23 Other | | 0.04402 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513229 ave 513229 max 513229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513229 Ave neighs/atom = 128.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.259981447212, Press = 2.43587990536409 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 282.22517 -14014.607 0 -13868.722 -577.23933 47889.252 26000 271.75196 -14015.569 0 -13875.097 251.52019 47852.94 Loop time of 16.0354 on 1 procs for 1000 steps with 4000 atoms Performance: 5.388 ns/day, 4.454 hours/ns, 62.362 timesteps/s 82.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.814 | 15.814 | 15.814 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034395 | 0.034395 | 0.034395 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.97 Other | | 0.03059 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513841 ave 513841 max 513841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513841 Ave neighs/atom = 128.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.337338507506, Press = 1.29709383134884 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 271.75196 -14015.569 0 -13875.097 251.52019 47852.94 27000 278.78727 -14015.541 0 -13871.433 514.15767 47845.94 Loop time of 14.9692 on 1 procs for 1000 steps with 4000 atoms Performance: 5.772 ns/day, 4.158 hours/ns, 66.804 timesteps/s 84.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.767 | 14.767 | 14.767 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049211 | 0.049211 | 0.049211 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13387 | 0.13387 | 0.13387 | 0.0 | 0.89 Other | | 0.0187 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514479 ave 514479 max 514479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514479 Ave neighs/atom = 128.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.367763846968, Press = 1.62794857116751 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 278.78727 -14015.541 0 -13871.433 514.15767 47845.94 28000 273.56068 -14017.308 0 -13875.901 674.71778 47833.274 Loop time of 15.7252 on 1 procs for 1000 steps with 4000 atoms Performance: 5.494 ns/day, 4.368 hours/ns, 63.592 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timiMPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.209 | 14.209 | 14.209 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034682 | 0.034682 | 0.034682 | 0.0 | 0.24 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.13659 | 0.13659 | 0.13659 | 0.0 | 0.95 Other | | 0.0171 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513925 ave 513925 max 513925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513925 Ave neighs/atom = 128.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.308032016199, Press = -2.82786190459775 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 311.82318 -13993.574 0 -13832.389 -1390.4263 48010.519 29000 320.67653 -13994.817 0 -13829.056 1936.7197 47893.77 Loop time of 17.3001 on 1 procs for 1000 steps with 4000 atoms Performance: 4.994 ns/day, 4.806 hours/ns, 57.803 timesteps/s 78.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.053 | 17.053 | 17.053 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035087 | 0.035087 | 0.035087 | 0.0 | 0.20 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.18065 | 0.18065 | 0.18065 | 0.0 | 1.04 Other | | 0.031 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513246 ave 513246 max 513246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513246 Ave neighs/atom = 128.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.331785232134, Press = -3.86387318292804 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 320.67653 -13994.817 0 -13829.056 1936.7197 47893.77 30000 312.94429 -13995.25 0 -13833.485 406.00221 47942.293 Loop time of 16.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 5.211 ns/day, 4.605 hours/ns, 60.316 timesteps/s 88.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.357 | 16.357 | 16.357 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037207 | 0.037207 | 0.037207 | 0.0 | 0.22 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1662 | 0.1662 | 0.1662 | 0.0 | 1.00 Other | | 0.01872 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514365 ave 514365 max 514365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514365 Ave neighs/atom = 128.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.347761533486, Press = 0.872214017960109 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 312.94429 -13995.25 0 -13833.485 406.00221 47942.293 31000 319.53578 -13991.482 0 -13826.31 -1323.2646 48021.228 Loop time of 15.6347 on 1 procs for 1000 steps with 4000 atoms Performance: 5.526 ns/day, 4.343 hours/ns, 63.960 timesteps/s 91.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.431 | 15.431 | 15.431 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036343 | 0.036343 | 0.036343 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.96 Other | | 0.01849 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514205 ave 514205 max 514205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514205 Ave neighs/atom = 128.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424839562173, Press = -2.05066585899521 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 319.53578 -13991.482 0 -13826.31 -1323.2646 48021.228 32000 307.1581 -13993.156 0 -13834.383 1852.6713 47898.121 Loop time of 14.4578 on 1 procs for 1000 steps with 4000 atoms Performance: 5.976 ns/day, 4.016 hours/ns, 69.167 timesteps/s 96.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.274 | 14.274 | 14.274 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035465 | 0.035465 | 0.035465 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13069 | 0.13069 | 0.13069 | 0.0 | 0.90 Other | | 0.01791 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513201 ave 513201 max 513201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513201 Ave neighs/atom = 128.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421488689006, Press = -1.45572011711611 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 307.1581 -13993.156 0 -13834.383 1852.6713 47898.121 33000 315.95551 -13993.375 0 -13830.054 -178.7301 47971.969 Loop time of 15.0328 on 1 procs for 1000 steps with 4000 atoms Performance: 5.747 ns/day, 4.176 hours/ns, 66.521 timesteps/s 92.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.851 | 14.851 | 14.851 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035327 | 0.035327 | 0.035327 | 0.0 | 0.23 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12874 | 0.12874 | 0.12874 | 0.0 | 0.86 Other | | 0.01791 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514755 ave 514755 max 514755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514755 Ave neighs/atom = 128.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379741905022, Press = -0.0416924744793819 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 315.95551 -13993.375 0 -13830.054 -178.7301 47971.969 34000 310.22358 -13995.73 0 -13835.372 -254.22613 47961.261 Loop time of 13.9688 on 1 procs for 1000 steps with 4000 atoms Performance: 6.185 ns/day, 3.880 hours/ns, 71.588 timesteps/s 99.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.784 | 13.784 | 13.784 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.94 Other | | 0.01798 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513518 ave 513518 max 513518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513518 Ave neighs/atom = 128.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.305306784475, Press = -1.56324026944987 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 310.22358 -13995.73 0 -13835.372 -254.22613 47961.261 35000 314.82916 -13992.909 0 -13830.17 239.83014 47956.237 Loop time of 16.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 5.311 ns/day, 4.519 hours/ns, 61.474 timesteps/s 85.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.045 | 16.045 | 16.045 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047119 | 0.047119 | 0.047119 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.15632 | 0.15632 | 0.15632 | 0.0 | 0.96 Other | | 0.01819 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513709 ave 513709 max 513709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513709 Ave neighs/atom = 128.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.230966175876, Press = -0.887851588071407 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 314.82916 -13992.909 0 -13830.17 239.83014 47956.237 36000 306.00455 -13993.546 0 -13835.369 -904.73937 47993.808 Loop time of 13.8719 on 1 procs for 1000 steps with 4000 atoms Performance: 6.228 ns/day, 3.853 hours/ns, 72.088 timesteps/s 92.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.701 | 13.701 | 13.701 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032973 | 0.032973 | 0.032973 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12006 | 0.12006 | 0.12006 | 0.0 | 0.87 Other | | 0.01745 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514071 ave 514071 max 514071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514071 Ave neighs/atom = 128.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.214860071409, Press = -0.672004658371174 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 306.00455 -13993.546 0 -13835.369 -904.73937 47993.808 37000 323.61213 -13992.784 0 -13825.506 -681.93496 47995.735 Loop time of 15.8411 on 1 procs for 1000 steps with 4000 atoms Performance: 5.454 ns/day, 4.400 hours/ns, 63.127 timesteps/s 86.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.661 | 15.661 | 15.661 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034472 | 0.034472 | 0.034472 | 0.0 | 0.22 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.81 Other | | 0.01785 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513264 ave 513264 max 513264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513264 Ave neighs/atom = 128.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.253336742972, Press = -4.00884062322672 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 323.61213 -13992.784 0 -13825.506 -681.93496 47995.735 38000 308.0102 -13991.505 0 -13832.291 2778.6874 47871.616 Loop time of 14.4264 on 1 procs for 1000 steps with 4000 atoms Performance: 5.989 ns/day, 4.007 hours/ns, 69.317 timesteps/s 88.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.244 | 14.244 | 14.244 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032476 | 0.032476 | 0.032476 | 0.0 | 0.23 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13292 | 0.13292 | 0.13292 | 0.0 | 0.92 Other | | 0.01731 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513724 ave 513724 max 513724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513724 Ave neighs/atom = 128.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275851500348, Press = -0.249894913869445 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 308.0102 -13991.505 0 -13832.291 2778.6874 47871.616 39000 306.3635 -13995.841 0 -13837.478 -422.64209 47965.807 Loop time of 13.3925 on 1 procs for 1000 steps with 4000 atoms Performance: 6.451 ns/day, 3.720 hours/ns, 74.669 timesteps/s 94.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.226 | 13.226 | 13.226 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032613 | 0.032613 | 0.032613 | 0.0 | 0.24 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.87 Other | | 0.01702 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514972 ave 514972 max 514972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514972 Ave neighs/atom = 128.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.270846664066, Press = -0.674929302287683 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 306.3635 -13995.841 0 -13837.478 -422.64209 47965.807 40000 311.70488 -13991.603 0 -13830.479 198.33884 47961.441 Loop time of 13.3956 on 1 procs for 1000 steps with 4000 atoms Performance: 6.450 ns/day, 3.721 hours/ns, 74.652 timesteps/s 93.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032195 | 0.032195 | 0.032195 | 0.0 | 0.24 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11874 | 0.11874 | 0.11874 | 0.0 | 0.89 Other | | 0.01713 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513328 ave 513328 max 513328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513328 Ave neighs/atom = 128.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.201314574537, Press = -1.61194291633927 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 311.70488 -13991.603 0 -13830.479 198.33884 47961.441 41000 307.6884 -13996.509 0 -13837.462 346.8917 47936.699 Loop time of 12.6089 on 1 procs for 1000 steps with 4000 atoms Performance: 6.852 ns/day, 3.502 hours/ns, 79.309 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.442 | 12.442 | 12.442 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033461 | 0.033461 | 0.033461 | 0.0 | 0.27 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11579 | 0.11579 | 0.11579 | 0.0 | 0.92 Other | | 0.01732 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514131 ave 514131 max 514131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514131 Ave neighs/atom = 128.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.170488308554, Press = -0.375432371533192 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 307.6884 -13996.509 0 -13837.462 346.8917 47936.699 42000 316.91352 -13992.369 0 -13828.553 -877.50894 48001.453 Loop time of 12.6483 on 1 procs for 1000 steps with 4000 atoms Performance: 6.831 ns/day, 3.513 hours/ns, 79.062 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.482 | 12.482 | 12.482 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032604 | 0.032604 | 0.032604 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1167 | 0.1167 | 0.1167 | 0.0 | 0.92 Other | | 0.01725 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514183 ave 514183 max 514183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514183 Ave neighs/atom = 128.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.159005443795, Press = -1.45293548511415 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 316.91352 -13992.369 0 -13828.553 -877.50894 48001.453 43000 310.90887 -13995.373 0 -13834.66 1022.479 47920.643 Loop time of 12.7171 on 1 procs for 1000 steps with 4000 atoms Performance: 6.794 ns/day, 3.533 hours/ns, 78.634 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.55 | 12.55 | 12.55 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032793 | 0.032793 | 0.032793 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11718 | 0.11718 | 0.11718 | 0.0 | 0.92 Other | | 0.01737 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513307 ave 513307 max 513307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513307 Ave neighs/atom = 128.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.156512877992, Press = -1.13090818793951 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 310.90887 -13995.373 0 -13834.66 1022.479 47920.643 44000 319.29545 -13998.013 0 -13832.965 -239.15675 47958.474 Loop time of 12.482 on 1 procs for 1000 steps with 4000 atoms Performance: 6.922 ns/day, 3.467 hours/ns, 80.115 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.315 | 12.315 | 12.315 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032547 | 0.032547 | 0.032547 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11716 | 0.11716 | 0.11716 | 0.0 | 0.94 Other | | 0.01768 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514400 ave 514400 max 514400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514400 Ave neighs/atom = 128.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.134057737326, Press = -0.698329061385529 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 319.29545 -13998.013 0 -13832.965 -239.15675 47958.474 45000 312.91704 -13994.592 0 -13832.841 -775.53598 47988.284 Loop time of 12.2452 on 1 procs for 1000 steps with 4000 atoms Performance: 7.056 ns/day, 3.401 hours/ns, 81.665 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.079 | 12.079 | 12.079 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032389 | 0.032389 | 0.032389 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11629 | 0.11629 | 0.11629 | 0.0 | 0.95 Other | | 0.01726 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514003 ave 514003 max 514003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514003 Ave neighs/atom = 128.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.083565119382, Press = -0.427623972362844 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 312.91704 -13994.592 0 -13832.841 -775.53598 47988.284 46000 306.57351 -13993.301 0 -13834.83 616.47129 47940.111 Loop time of 12.2066 on 1 procs for 1000 steps with 4000 atoms Performance: 7.078 ns/day, 3.391 hours/ns, 81.923 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.042 | 12.042 | 12.042 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031893 | 0.031893 | 0.031893 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.11582 | 0.11582 | 0.11582 | 0.0 | 0.95 Other | | 0.01703 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513063 ave 513063 max 513063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513063 Ave neighs/atom = 128.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.059401763579, Press = -1.1894062331701 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 306.57351 -13993.301 0 -13834.83 616.47129 47940.111 47000 314.83312 -13993.904 0 -13831.163 447.62839 47948.462 Loop time of 12.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 7.054 ns/day, 3.402 hours/ns, 81.644 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.082 | 12.082 | 12.082 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032322 | 0.032322 | 0.032322 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11643 | 0.11643 | 0.11643 | 0.0 | 0.95 Other | | 0.01728 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513959 ave 513959 max 513959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513959 Ave neighs/atom = 128.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.023502412303, Press = -0.715144049377308 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 314.83312 -13993.904 0 -13831.163 447.62839 47948.462 48000 308.66368 -13997.569 0 -13838.017 -627.53077 47969.027 Loop time of 12.261 on 1 procs for 1000 steps with 4000 atoms Performance: 7.047 ns/day, 3.406 hours/ns, 81.559 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.095 | 12.095 | 12.095 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032429 | 0.032429 | 0.032429 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11657 | 0.11657 | 0.11657 | 0.0 | 0.95 Other | | 0.01739 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513806 ave 513806 max 513806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513806 Ave neighs/atom = 128.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.002562792914, Press = -0.46039172557997 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 308.66368 -13997.569 0 -13838.017 -627.53077 47969.027 49000 308.96984 -13991.984 0 -13832.274 -745.56949 47992.641 Loop time of 12.2705 on 1 procs for 1000 steps with 4000 atoms Performance: 7.041 ns/day, 3.408 hours/ns, 81.496 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.104 | 12.104 | 12.104 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032272 | 0.032272 | 0.032272 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11623 | 0.11623 | 0.11623 | 0.0 | 0.95 Other | | 0.01757 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513477 ave 513477 max 513477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513477 Ave neighs/atom = 128.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946826972381, Press = -1.52711766922163 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 308.96984 -13991.984 0 -13832.274 -745.56949 47992.641 50000 310.58405 -13992.224 0 -13831.679 1592.1605 47911.843 Loop time of 12.2492 on 1 procs for 1000 steps with 4000 atoms Performance: 7.054 ns/day, 3.403 hours/ns, 81.638 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.083 | 12.083 | 12.083 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032253 | 0.032253 | 0.032253 | 0.0 | 0.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11638 | 0.11638 | 0.11638 | 0.0 | 0.95 Other | | 0.01752 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 513474 ave 513474 max 513474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513474 Ave neighs/atom = 128.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.967236081372, Press = -0.81534317591113 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.415 | 5.415 | 5.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 310.58405 -13992.224 0 -13831.679 1592.1605 47911.843 51000 312.45485 -13994.691 0 -13833.179 -1085.5589 47996.671 Loop time of 12.2256 on 1 procs for 1000 steps with 4000 atoms Performance: 7.067 ns/day, 3.396 hours/ns, 81.796 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.058 | 12.058 | 12.058 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032435 | 0.032435 | 0.032435 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11725 | 0.11725 | 0.11725 | 0.0 | 0.96 Other | | 0.01759 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514614 ave 514614 max 514614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514614 Ave neighs/atom = 128.654 Neighbor list builds = 0 Dangerous builds = 0 47961.7077577429 ALL DONE Total wall time: 0:14:23