LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.90187, bins = 10 10 10 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 313.15 -17800 0 -17638.129 3964.26 43614.187 1000 318.60765 -17644.471 0 -17479.779 -2323.3025 44174.12 Loop time of 17.0601 on 1 procs for 1000 steps with 4000 atoms Performance: 5.064 ns/day, 4.739 hours/ns, 58.616 timesteps/s 60.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.846 | 16.846 | 16.846 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050082 | 0.050082 | 0.050082 | 0.0 | 0.29 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13784 | 0.13784 | 0.13784 | 0.0 | 0.81 Other | | 0.02583 | | | 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: 431324 ave 431324 max 431324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 431324 Ave neighs/atom = 107.831 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 318.60765 -17644.471 0 -17479.779 -2323.3025 44174.12 2000 311.24143 -17642.94 0 -17482.056 1143.1951 44104.122 Loop time of 24.2321 on 1 procs for 1000 steps with 4000 atoms Performance: 3.566 ns/day, 6.731 hours/ns, 41.268 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.859 | 23.859 | 23.859 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083465 | 0.083465 | 0.083465 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25173 | 0.25173 | 0.25173 | 0.0 | 1.04 Other | | 0.03782 | | | 0.16 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: 441173 ave 441173 max 441173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441173 Ave neighs/atom = 110.293 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 311.24143 -17642.94 0 -17482.056 1143.1951 44104.122 3000 305.9659 -17645.472 0 -17487.315 443.80581 44110.448 Loop time of 25.5819 on 1 procs for 1000 steps with 4000 atoms Performance: 3.377 ns/day, 7.106 hours/ns, 39.090 timesteps/s 51.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.246 | 25.246 | 25.246 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066155 | 0.066155 | 0.066155 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23811 | 0.23811 | 0.23811 | 0.0 | 0.93 Other | | 0.03153 | | | 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: 442016 ave 442016 max 442016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442016 Ave neighs/atom = 110.504 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 305.9659 -17645.472 0 -17487.315 443.80581 44110.448 4000 316.76219 -17643.221 0 -17479.484 -290.89052 44132.365 Loop time of 20.9091 on 1 procs for 1000 steps with 4000 atoms Performance: 4.132 ns/day, 5.808 hours/ns, 47.826 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 | 20.608 | 20.608 | 20.608 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063937 | 0.063937 | 0.063937 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.20177 | 0.20177 | 0.20177 | 0.0 | 0.96 Other | | 0.03496 | | | 0.17 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: 441702 ave 441702 max 441702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441702 Ave neighs/atom = 110.425 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) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 316.76219 -17643.221 0 -17479.484 -290.89052 44132.365 5000 307.49403 -17646.991 0 -17488.044 849.78804 44098.54 Loop time of 18.0609 on 1 procs for 1000 steps with 4000 atoms Performance: 4.784 ns/day, 5.017 hours/ns, 55.368 timesteps/s 67.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.768 | 17.768 | 17.768 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047844 | 0.047844 | 0.047844 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20997 | 0.20997 | 0.20997 | 0.0 | 1.16 Other | | 0.03473 | | | 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: 441827 ave 441827 max 441827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441827 Ave neighs/atom = 110.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.996750690506, Press = -372.888225294386 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 307.49403 -17646.991 0 -17488.044 849.78804 44098.54 6000 308.12838 -17641.005 0 -17481.729 -511.94487 44138.8 Loop time of 16.586 on 1 procs for 1000 steps with 4000 atoms Performance: 5.209 ns/day, 4.607 hours/ns, 60.292 timesteps/s 73.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.328 | 16.328 | 16.328 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03412 | 0.03412 | 0.03412 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20518 | 0.20518 | 0.20518 | 0.0 | 1.24 Other | | 0.01915 | | | 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: 442156 ave 442156 max 442156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442156 Ave neighs/atom = 110.539 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.150999038636, Press = 19.8744402784553 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 308.12838 -17641.005 0 -17481.729 -511.94487 44138.8 7000 311.5243 -17644.833 0 -17483.803 1007.8685 44100.311 Loop time of 15.1706 on 1 procs for 1000 steps with 4000 atoms Performance: 5.695 ns/day, 4.214 hours/ns, 65.917 timesteps/s 74.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.968 | 14.968 | 14.968 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031889 | 0.031889 | 0.031889 | 0.0 | 0.21 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 1.01 Other | | 0.01743 | | | 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: 442095 ave 442095 max 442095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442095 Ave neighs/atom = 110.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854365070976, Press = -48.5579551901497 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 311.5243 -17644.833 0 -17483.803 1007.8685 44100.311 8000 306.04517 -17644.208 0 -17486.009 227.82046 44119.119 Loop time of 15.9232 on 1 procs for 1000 steps with 4000 atoms Performance: 5.426 ns/day, 4.423 hours/ns, 62.801 timesteps/s 72.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.695 | 15.695 | 15.695 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061499 | 0.061499 | 0.061499 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14 | 0.14 | 0.14 | 0.0 | 0.88 Other | | 0.02706 | | | 0.17 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: 442277 ave 442277 max 442277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442277 Ave neighs/atom = 110.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375163939588, Press = 12.9281693785387 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 306.04517 -17644.208 0 -17486.009 227.82046 44119.119 9000 306.08267 -17643.729 0 -17485.511 498.77542 44113.631 Loop time of 16.7683 on 1 procs for 1000 steps with 4000 atoms Performance: 5.153 ns/day, 4.658 hours/ns, 59.636 timesteps/s 71.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.546 | 16.546 | 16.546 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.16562 | 0.16562 | 0.16562 | 0.0 | 0.99 Other | | 0.0185 | | | 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: 442110 ave 442110 max 442110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442110 Ave neighs/atom = 110.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109935814744, Press = -11.2476212406457 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 306.08267 -17643.729 0 -17485.511 498.77542 44113.631 10000 315.00291 -17648.67 0 -17485.842 259.06416 44106.788 Loop time of 16.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 5.260 ns/day, 4.563 hours/ns, 60.882 timesteps/s 72.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.16 | 16.16 | 16.16 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046069 | 0.046069 | 0.046069 | 0.0 | 0.28 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.18513 | 0.18513 | 0.18513 | 0.0 | 1.13 Other | | 0.03419 | | | 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: 441925 ave 441925 max 441925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441925 Ave neighs/atom = 110.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.137390786982, Press = 2.50807735410396 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 315.00291 -17648.67 0 -17485.842 259.06416 44106.788 11000 314.52528 -17643.31 0 -17480.728 -812.87998 44141.342 Loop time of 23.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 3.706 ns/day, 6.476 hours/ns, 42.894 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.94 | 22.94 | 22.94 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066098 | 0.066098 | 0.066098 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27226 | 0.27226 | 0.27226 | 0.0 | 1.17 Other | | 0.035 | | | 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: 442075 ave 442075 max 442075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442075 Ave neighs/atom = 110.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.520657013602, Press = -9.64942950714932 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 314.52528 -17643.31 0 -17480.728 -812.87998 44141.342 12000 319.46785 -17646.849 0 -17481.712 1328.5847 44089.172 Loop time of 24.8199 on 1 procs for 1000 steps with 4000 atoms Performance: 3.481 ns/day, 6.894 hours/ns, 40.290 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.449 | 24.449 | 24.449 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081202 | 0.081202 | 0.081202 | 0.0 | 0.33 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.27019 | 0.27019 | 0.27019 | 0.0 | 1.09 Other | | 0.01933 | | | 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: 442065 ave 442065 max 442065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442065 Ave neighs/atom = 110.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.57558688848, Press = 2.11079558498805 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 319.46785 -17646.849 0 -17481.712 1328.5847 44089.172 13000 304.95794 -17645.435 0 -17487.799 -2638.0021 44171.557 Loop time of 24.5924 on 1 procs for 1000 steps with 4000 atoms Performance: 3.513 ns/day, 6.831 hours/ns, 40.663 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.195 | 24.195 | 24.195 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077125 | 0.077125 | 0.077125 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30171 | 0.30171 | 0.30171 | 0.0 | 1.23 Other | | 0.01906 | | | 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: 442083 ave 442083 max 442083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442083 Ave neighs/atom = 110.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.562019942248, Press = -10.5620036630797 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 304.95794 -17645.435 0 -17487.799 -2638.0021 44171.557 14000 308.34519 -17643.37 0 -17483.982 2598.2933 44072.908 Loop time of 24.5471 on 1 procs for 1000 steps with 4000 atoms Performance: 3.520 ns/day, 6.819 hours/ns, 40.738 timesteps/s 50.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.174 | 24.174 | 24.174 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034874 | 0.034874 | 0.034874 | 0.0 | 0.14 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.27937 | 0.27937 | 0.27937 | 0.0 | 1.14 Other | | 0.0591 | | | 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: 441590 ave 441590 max 441590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441590 Ave neighs/atom = 110.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408925042669, Press = 4.4689236003101 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 308.34519 -17643.37 0 -17483.982 2598.2933 44072.908 15000 312.23856 -17646.148 0 -17484.748 -1327.0811 44146.741 Loop time of 21.3041 on 1 procs for 1000 steps with 4000 atoms Performance: 4.056 ns/day, 5.918 hours/ns, 46.939 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.023 | 21.023 | 21.023 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071769 | 0.071769 | 0.071769 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1911 | 0.1911 | 0.1911 | 0.0 | 0.90 Other | | 0.01818 | | | 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: 442405 ave 442405 max 442405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442405 Ave neighs/atom = 110.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.150318792266, Press = -4.10342624411561 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 312.23856 -17646.148 0 -17484.748 -1327.0811 44146.741 16000 307.85319 -17645.351 0 -17486.218 335.12812 44112.757 Loop time of 20.4895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.217 ns/day, 5.692 hours/ns, 48.806 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.141 | 20.141 | 20.141 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046053 | 0.046053 | 0.046053 | 0.0 | 0.22 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.28491 | 0.28491 | 0.28491 | 0.0 | 1.39 Other | | 0.01761 | | | 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: 441668 ave 441668 max 441668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441668 Ave neighs/atom = 110.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.113043628396, Press = 0.336307983517933 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 307.85319 -17645.351 0 -17486.218 335.12812 44112.757 17000 313.42123 -17645.309 0 -17483.298 157.27098 44114.559 Loop time of 19.916 on 1 procs for 1000 steps with 4000 atoms Performance: 4.338 ns/day, 5.532 hours/ns, 50.211 timesteps/s 56.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.588 | 19.588 | 19.588 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061968 | 0.061968 | 0.061968 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21365 | 0.21365 | 0.21365 | 0.0 | 1.07 Other | | 0.05264 | | | 0.26 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: 442147 ave 442147 max 442147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442147 Ave neighs/atom = 110.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.96507491668, Press = -5.40283483085505 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 313.42123 -17645.309 0 -17483.298 157.27098 44114.559 18000 309.08304 -17648.42 0 -17488.651 -890.80669 44131.192 Loop time of 21.4214 on 1 procs for 1000 steps with 4000 atoms Performance: 4.033 ns/day, 5.950 hours/ns, 46.682 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.194 | 21.194 | 21.194 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048909 | 0.048909 | 0.048909 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.74 Other | | 0.01946 | | | 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: 442117 ave 442117 max 442117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442117 Ave neighs/atom = 110.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945411781418, Press = 4.5416732598432 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 309.08304 -17648.42 0 -17488.651 -890.80669 44131.192 19000 313.79288 -17643.138 0 -17480.935 798.45226 44108.728 Loop time of 22.8448 on 1 procs for 1000 steps with 4000 atoms Performance: 3.782 ns/day, 6.346 hours/ns, 43.774 timesteps/s 51.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.402 | 22.402 | 22.402 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047497 | 0.047497 | 0.047497 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.33785 | 0.33785 | 0.33785 | 0.0 | 1.48 Other | | 0.05727 | | | 0.25 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: 441768 ave 441768 max 441768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441768 Ave neighs/atom = 110.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.822408401487, Press = -5.42191562071515 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 313.79288 -17643.138 0 -17480.935 798.45226 44108.728 20000 311.68547 -17646.116 0 -17485.002 -502.69039 44130.116 Loop time of 22.5123 on 1 procs for 1000 steps with 4000 atoms Performance: 3.838 ns/day, 6.253 hours/ns, 44.420 timesteps/s 51.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.204 | 22.204 | 22.204 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 0.17 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22294 | 0.22294 | 0.22294 | 0.0 | 0.99 Other | | 0.04699 | | | 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: 441993 ave 441993 max 441993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441993 Ave neighs/atom = 110.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828333469826, Press = 0.403239876732689 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 311.68547 -17646.116 0 -17485.002 -502.69039 44130.116 21000 314.40058 -17646.6 0 -17484.083 581.81767 44105.631 Loop time of 22.6044 on 1 procs for 1000 steps with 4000 atoms Performance: 3.822 ns/day, 6.279 hours/ns, 44.239 timesteps/s 52.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.292 | 22.292 | 22.292 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049062 | 0.049062 | 0.049062 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.213 | 0.213 | 0.213 | 0.0 | 0.94 Other | | 0.05019 | | | 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: 441721 ave 441721 max 441721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441721 Ave neighs/atom = 110.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.955456747237, Press = -2.44983746478647 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 314.40058 -17646.6 0 -17484.083 581.81767 44105.631 22000 316.30178 -17644.263 0 -17480.763 -1209.7898 44148.918 Loop time of 21.8383 on 1 procs for 1000 steps with 4000 atoms Performance: 3.956 ns/day, 6.066 hours/ns, 45.791 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.538 | 21.538 | 21.538 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073756 | 0.073756 | 0.073756 | 0.0 | 0.34 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1919 | 0.1919 | 0.1919 | 0.0 | 0.88 Other | | 0.03419 | | | 0.16 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: 442087 ave 442087 max 442087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442087 Ave neighs/atom = 110.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.038847109466, Press = 0.317114940380245 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 316.30178 -17644.263 0 -17480.763 -1209.7898 44148.918 23000 309.97168 -17645.797 0 -17485.57 2735.8603 44060.563 Loop time of 20.4216 on 1 procs for 1000 steps with 4000 atoms Performance: 4.231 ns/day, 5.673 hours/ns, 48.968 timesteps/s 57.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.117 | 20.117 | 20.117 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049593 | 0.049593 | 0.049593 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22723 | 0.22723 | 0.22723 | 0.0 | 1.11 Other | | 0.02738 | | | 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: 441572 ave 441572 max 441572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441572 Ave neighs/atom = 110.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.103519499638, Press = -2.67252175958742 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 309.97168 -17645.797 0 -17485.57 2735.8603 44060.563 24000 305.12876 -17647.646 0 -17489.921 -3315.2116 44179.347 Loop time of 20.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.176 ns/day, 5.747 hours/ns, 48.331 timesteps/s 55.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.381 | 20.381 | 20.381 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033055 | 0.033055 | 0.033055 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23852 | 0.23852 | 0.23852 | 0.0 | 1.15 Other | | 0.03777 | | | 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: 442418 ave 442418 max 442418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442418 Ave neighs/atom = 110.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.095630504311, Press = -0.358467630041249 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 305.12876 -17647.646 0 -17489.921 -3315.2116 44179.347 25000 317.16394 -17646.685 0 -17482.739 1102.9102 44097.8 Loop time of 22.1487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.901 ns/day, 6.152 hours/ns, 45.149 timesteps/s 52.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.784 | 21.784 | 21.784 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085801 | 0.085801 | 0.085801 | 0.0 | 0.39 O.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24972 | 0.24972 | 0.24972 | 0.0 | 0.98 Other | | 0.04379 | | | 0.17 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: 441780 ave 441780 max 441780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441780 Ave neighs/atom = 110.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.69259819776, Press = 1.2816402076302 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 298.19069 -17659.856 0 -17505.718 -2198.6848 44128.759 26000 294.42331 -17658.564 0 -17506.373 -42.059964 44086.892 Loop time of 24.8575 on 1 procs for 1000 steps with 4000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.229 timesteps/s 53.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.528 | 24.528 | 24.528 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05324 | 0.05324 | 0.05324 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24186 | 0.24186 | 0.24186 | 0.0 | 0.97 Other | | 0.03484 | | | 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: 440988 ave 440988 max 440988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440988 Ave neighs/atom = 110.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749451697723, Press = 2.21771224566915 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 294.42331 -17658.564 0 -17506.373 -42.059964 44086.892 27000 296.60181 -17655.999 0 -17502.682 304.12207 44086.478 Loop time of 20.5998 on 1 procs for 1000 steps with 4000 atoms Performance: 4.194 ns/day, 5.722 hours/ns, 48.544 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.249 | 20.249 | 20.249 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079515 | 0.079515 | 0.079515 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25372 | 0.25372 | 0.25372 | 0.0 | 1.23 Other | | 0.01801 | | | 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: 441451 ave 441451 max 441451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441451 Ave neighs/atom = 110.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.696415519198, Press = 0.982502529641019 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 296.60181 -17655.999 0 -17502.682 304.12207 44086.478 28000 292.09837 -17655.548 0 -17504.559 313.87438 44085.72 Loop time of 21.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 4.081 ns/day, 5.881 hours/ns, 47.235 timesteps/s 55.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.885 | 20.885 | 20.885 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080914 | 0.080914 | 0.080914 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17471 | 0.17471 | 0.17471 | 0.0 | 0.83 Other | | 0.03027 | | | 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: 441771 ave 441771 max 441771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441771 Ave neighs/atom = 110.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.678084954176, Press = 1.08661240776686 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 292.09837 -17655.548 0 -17504.559 313.87438 44085.72 29000 294.26024 -17655.174 0 -17503.068 -264.63374 44097.549 Loop time of 20.2646 on 1 procs for 1000 steps with 4000 atoms Performance: 4.264 ns/day, 5.629 hours/ns, 49.347 timesteps/s 56.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.944 | 19.944 | 19.944 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087346 | 0.087346 | 0.087346 | 0.0 | 0.43 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.21114 | 0.21114 | 0.21114 | 0.0 | 1.04 Other | | 0.02205 | | | 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: 441555 ave 441555 max 441555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441555 Ave neighs/atom = 110.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.679391908473, Press = 0.557275230406838 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 294.26024 -17655.174 0 -17503.068 -264.63374 44097.549 30000 290.243 -17654.699 0 -17504.669 -973.40931 44111.508 Loop time of 18.8351 on 1 procs for 1000 steps with 4000 atoms Performance: 4.587 ns/day, 5.232 hours/ns, 53.093 timesteps/s 62.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.601 | 18.601 | 18.601 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033915 | 0.033915 | 0.033915 | 0.0 | 0.18 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18163 | 0.18163 | 0.18163 | 0.0 | 0.96 Other | | 0.01833 | | | 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: 441461 ave 441461 max 441461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441461 Ave neighs/atom = 110.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.716787424161, Press = 1.10609829398741 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 290.243 -17654.699 0 -17504.669 -973.40931 44111.508 31000 297.8561 -17653.33 0 -17499.365 336.84162 44089.519 Loop time of 17.8072 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.946 hours/ns, 56.157 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.604 | 17.604 | 17.604 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046414 | 0.046414 | 0.046414 | 0.0 | 0.26 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13876 | 0.13876 | 0.13876 | 0.0 | 0.78 Other | | 0.01789 | | | 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: 441761 ave 441761 max 441761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441761 Ave neighs/atom = 110.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778236518166, Press = 1.99519429729837 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 297.8561 -17653.33 0 -17499.365 336.84162 44089.519 32000 298.11456 -17656.701 0 -17502.602 881.09581 44073.011 Loop time of 17.1551 on 1 procs for 1000 steps with 4000 atoms Performance: 5.036 ns/day, 4.765 hours/ns, 58.292 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.827 | 16.827 | 16.827 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090116 | 0.090116 | 0.090116 | 0.0 | 0.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.20024 | 0.20024 | 0.20024 | 0.0 | 1.17 Other | | 0.03725 | | | 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: 441972 ave 441972 max 441972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441972 Ave neighs/atom = 110.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760697186372, Press = 0.697880732489518 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 298.11456 -17656.701 0 -17502.602 881.09581 44073.011 33000 293.36606 -17660.288 0 -17508.644 -1266.6892 44106.412 Loop time of 17.0498 on 1 procs for 1000 steps with 4000 atoms Performance: 5.067 ns/day, 4.736 hours/ns, 58.652 timesteps/s 68.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.754 | 16.754 | 16.754 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033206 | 0.033206 | 0.033206 | 0.0 | 0.19 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.24485 | 0.24485 | 0.24485 | 0.0 | 1.44 Other | | 0.0179 | | | 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: 442040 ave 442040 max 442040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442040 Ave neighs/atom = 110.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.728822432052, Press = -0.183286702767111 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 293.36606 -17660.288 0 -17508.644 -1266.6892 44106.412 34000 292.33252 -17653.969 0 -17502.859 -1323.9863 44116.782 Loop time of 15.4752 on 1 procs for 1000 steps with 4000 atoms Performance: 5.583 ns/day, 4.299 hours/ns, 64.620 timesteps/s 73.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.228 | 15.228 | 15.228 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032786 | 0.032786 | 0.032786 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17635 | 0.17635 | 0.17635 | 0.0 | 1.14 Other | | 0.03833 | | | 0.25 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: 441236 ave 441236 max 441236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441236 Ave neighs/atom = 110.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.6918918405, Press = 2.10281854287799 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 292.33252 -17653.969 0 -17502.859 -1323.9863 44116.782 35000 296.08793 -17655.349 0 -17502.298 2453.6376 44039.335 Loop time of 13.319 on 1 procs for 1000 steps with 4000 atoms Performance: 6.487 ns/day, 3.700 hours/ns, 75.080 timesteps/s 83.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.115 | 13.115 | 13.115 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047795 | 0.047795 | 0.047795 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12632 | 0.12632 | 0.12632 | 0.0 | 0.95 Other | | 0.02951 | | | 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: 441841 ave 441841 max 441841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441841 Ave neighs/atom = 110.46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.687428092817, Press = 1.80058525421167 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 296.08793 -17655.349 0 -17502.298 2453.6376 44039.335 36000 289.46992 -17654.219 0 -17504.589 404.28775 44083.012 Loop time of 16.3234 on 1 procs for 1000 steps with 4000 atoms Performance: 5.293 ns/day, 4.534 hours/ns, 61.262 timesteps/s 72.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.079 | 16.079 | 16.079 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033853 | 0.033853 | 0.033853 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19252 | 0.19252 | 0.19252 | 0.0 | 1.18 Other | | 0.01775 | | | 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: 442331 ave 442331 max 442331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442331 Ave neighs/atom = 110.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74763897718, Press = -1.20663007677302 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 289.46992 -17654.219 0 -17504.589 404.28775 44083.012 37000 297.539 -17656.527 0 -17502.726 -2499.7408 44139.04 Loop time of 14.3522 on 1 procs for 1000 steps with 4000 atoms Performance: 6.020 ns/day, 3.987 hours/ns, 69.676 timesteps/s 80.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.165 | 14.165 | 14.165 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033173 | 0.033173 | 0.033173 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1202 | 0.1202 | 0.1202 | 0.0 | 0.84 Other | | 0.03334 | | | 0.23 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: 441927 ave 441927 max 441927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441927 Ave neighs/atom = 110.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.750066047998, Press = 0.956003378878873 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 297.539 -17656.527 0 -17502.726 -2499.7408 44139.04 38000 292.92532 -17652.279 0 -17500.862 947.12309 44081.191 Loop time of 14.4998 on 1 procs for 1000 steps with 4000 atoms Performance: 5.959 ns/day, 4.028 hours/ns, 68.967 timesteps/s 77.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.301 | 14.301 | 14.301 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04802 | 0.04802 | 0.04802 | 0.0 | 0.33 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.92 Other | | 0.0178 | | | 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: 441262 ave 441262 max 441262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441262 Ave neighs/atom = 110.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.756578170774, Press = 2.04984983202161 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 292.92532 -17652.279 0 -17500.862 947.12309 44081.191 39000 288.05929 -17656.876 0 -17507.975 1087.4535 44064.319 Loop time of 14.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 5.895 ns/day, 4.071 hours/ns, 68.232 timesteps/s 81.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.429 | 14.429 | 14.429 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03406 | 0.03406 | 0.03406 | 0.0 | 0.23 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.17474 | 0.17474 | 0.17474 | 0.0 | 1.19 Other | | 0.01817 | | | 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: 442063 ave 442063 max 442063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442063 Ave neighs/atom = 110.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.742108447137, Press = 0.289718320816217 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 288.05929 -17656.876 0 -17507.975 1087.4535 44064.319 40000 290.26358 -17652.708 0 -17502.667 -308.9497 44103.762 Loop time of 14.2297 on 1 procs for 1000 steps with 4000 atoms Performance: 6.072 ns/day, 3.953 hours/ns, 70.275 timesteps/s 80.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.964 | 13.964 | 13.964 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045025 | 0.045025 | 0.045025 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20305 | 0.20305 | 0.20305 | 0.0 | 1.43 Other | | 0.01769 | | | 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: 441754 ave 441754 max 441754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441754 Ave neighs/atom = 110.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.706348518674, Press = 0.357299255126248 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 290.26358 -17652.708 0 -17502.667 -308.9497 44103.762 41000 283.84088 -17656.775 0 -17510.054 370.54936 44078.365 Loop time of 13.7813 on 1 procs for 1000 steps with 4000 atoms Performance: 6.269 ns/day, 3.828 hours/ns, 72.562 timesteps/s 87.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.577 | 13.577 | 13.577 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046629 | 0.046629 | 0.046629 | 0.0 | 0.34 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.13924 | 0.13924 | 0.13924 | 0.0 | 1.01 Other | | 0.01857 | | | 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: 441755 ave 441755 max 441755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441755 Ave neighs/atom = 110.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.684845564786, Press = 1.21126571879661 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 283.84088 -17656.775 0 -17510.054 370.54936 44078.365 42000 288.44119 -17654.511 0 -17505.412 1449.2737 44059.487 Loop time of 12.802 on 1 procs for 1000 steps with 4000 atoms Performance: 6.749 ns/day, 3.556 hours/ns, 78.113 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 | 12.634 | 12.634 | 12.634 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032076 | 0.032076 | 0.032076 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.118 | 0.118 | 0.118 | 0.0 | 0.92 Other | | 0.0178 | | | 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: 441786 ave 441786 max 441786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441786 Ave neighs/atom = 110.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.677994752202, Press = 0.73823843342257 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 288.44119 -17654.511 0 -17505.412 1449.2737 44059.487 43000 293.99019 -17652.234 0 -17500.268 546.6938 44087.145 Loop time of 13.3647 on 1 procs for 1000 steps with 4000 atoms Performance: 6.465 ns/day, 3.712 hours/ns, 74.824 timesteps/s 89.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.158 | 13.158 | 13.158 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034397 | 0.034397 | 0.034397 | 0.0 | 0.26 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.15364 | 0.15364 | 0.15364 | 0.0 | 1.15 Other | | 0.01837 | | | 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: 441866 ave 441866 max 441866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441866 Ave neighs/atom = 110.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.709590692167, Press = -0.396580431647196 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 293.99019 -17652.234 0 -17500.268 546.6938 44087.145 44000 296.76869 -17656.791 0 -17503.388 -3136.381 44149.715 Loop time of 12.9333 on 1 procs for 1000 steps with 4000 atoms Performance: 6.680 ns/day, 3.593 hours/ns, 77.320 timesteps/s 93.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.752 | 12.752 | 12.752 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03446 | 0.03446 | 0.03446 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12878 | 0.12878 | 0.12878 | 0.0 | 1.00 Other | | 0.01791 | | | 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: 441968 ave 441968 max 441968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441968 Ave neighs/atom = 110.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743332655513, Press = 0.385686321591971 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 296.76869 -17656.791 0 -17503.388 -3136.381 44149.715 45000 292.10106 -17658.051 0 -17507.061 -44.195479 44082.689 Loop time of 13.3366 on 1 procs for 1000 steps with 4000 atoms Performance: 6.478 ns/day, 3.705 hours/ns, 74.982 timesteps/s 88.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.119 | 13.119 | 13.119 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03376 | 0.03376 | 0.03376 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 1.13 Other | | 0.03376 | | | 0.25 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: 441171 ave 441171 max 441171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441171 Ave neighs/atom = 110.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795087818172, Press = 2.39240714526666 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 292.10106 -17658.051 0 -17507.061 -44.195479 44082.689 46000 294.33727 -17655.198 0 -17503.052 1132.945 44071.801 Loop time of 14.0855 on 1 procs for 1000 steps with 4000 atoms Performance: 6.134 ns/day, 3.913 hours/ns, 70.995 timesteps/s 81.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.851 | 13.851 | 13.851 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064902 | 0.064902 | 0.064902 | 0.0 | 0.46 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13129 | 0.13129 | 0.13129 | 0.0 | 0.93 Other | | 0.03788 | | | 0.27 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: 441719 ave 441719 max 441719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441719 Ave neighs/atom = 110.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803608267846, Press = 0.55245071151505 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 294.33727 -17655.198 0 -17503.052 1132.945 44071.801 47000 291.68107 -17656.932 0 -17506.159 -144.91915 44087.344 Loop time of 13.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 6.293 ns/day, 3.814 hours/ns, 72.840 timesteps/s 88.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.531 | 13.531 | 13.531 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034731 | 0.034731 | 0.034731 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14459 | 0.14459 | 0.14459 | 0.0 | 1.05 Other | | 0.01827 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Ngh0 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: 441532 ave 441532 max 441532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441532 Ave neighs/atom = 110.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923261118388, Press = -0.252181719944983 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 254.81331 -17674.282 0 -17542.566 1096.5791 44011.112 48000 249.56895 -17678.464 0 -17549.459 -70.957562 44021.317 Loop time of 12.9672 on 1 procs for 1000 steps with 4000 atoms Performance: 6.663 ns/day, 3.602 hours/ns, 77.117 timesteps/s 96.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.778 | 12.778 | 12.778 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036095 | 0.036095 | 0.036095 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13413 | 0.13413 | 0.13413 | 0.0 | 1.03 Other | | 0.01908 | | | 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: 441789 ave 441789 max 441789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441789 Ave neighs/atom = 110.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910159805818, Press = -0.0858183059992717 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 249.56895 -17678.464 0 -17549.459 -70.957562 44021.317 49000 254.01633 -17674.482 0 -17543.178 80.743359 44032.669 Loop time of 13.7145 on 1 procs for 1000 steps with 4000 atoms Performance: 6.300 ns/day, 3.810 hours/ns, 72.916 timesteps/s 89.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.514 | 13.514 | 13.514 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03547 | 0.03547 | 0.03547 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13015 | 0.13015 | 0.13015 | 0.0 | 0.95 Other | | 0.03502 | | | 0.26 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: 441230 ave 441230 max 441230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441230 Ave neighs/atom = 110.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902763948355, Press = -0.16723597723812 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 254.01633 -17674.482 0 -17543.178 80.743359 44032.669 50000 258.19477 -17673.268 0 -17539.804 284.53639 44033.254 Loop time of 15.022 on 1 procs for 1000 steps with 4000 atoms Performance: 5.752 ns/day, 4.173 hours/ns, 66.569 timesteps/s 83.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.736 | 14.736 | 14.736 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044374 | 0.044374 | 0.044374 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22169 | 0.22169 | 0.22169 | 0.0 | 1.48 Other | | 0.01991 | | | 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: 441327 ave 441327 max 441327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441327 Ave neighs/atom = 110.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919048728351, Press = -0.367429402940598 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 258.19477 -17673.268 0 -17539.804 284.53639 44033.254 51000 257.27652 -17678.734 0 -17545.745 -24.120104 44024.432 Loop time of 12.3687 on 1 procs for 1000 steps with 4000 atoms Performance: 6.985 ns/day, 3.436 hours/ns, 80.849 timesteps/s 97.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.187 | 12.187 | 12.187 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034991 | 0.034991 | 0.034991 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12794 | 0.12794 | 0.12794 | 0.0 | 1.03 Other | | 0.01905 | | | 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: 441287 ave 441287 max 441287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441287 Ave neighs/atom = 110.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943831890819, Press = 0.146810882897054 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 257.27652 -17678.734 0 -17545.745 -24.120104 44024.432 52000 256.331 -17673.19 0 -17540.69 -281.40768 44047.211 Loop time of 13.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 6.391 ns/day, 3.755 hours/ns, 73.968 timesteps/s 89.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050667 | 0.050667 | 0.050667 | 0.0 | 0.37 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15603 | 0.15603 | 0.15603 | 0.0 | 1.15 Other | | 0.01896 | | | 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: 441255 ave 441255 max 441255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441255 Ave neighs/atom = 110.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.977753325044, Press = 0.338032518297061 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 256.331 -17673.19 0 -17540.69 -281.40768 44047.211 53000 253.93294 -17674.725 0 -17543.464 -2227.6537 44082.856 Loop time of 12.8654 on 1 procs for 1000 steps with 4000 atoms Performance: 6.716 ns/day, 3.574 hours/ns, 77.728 timesteps/s 87.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.669 | 12.669 | 12.669 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060604 | 0.060604 | 0.060604 | 0.0 | 0.47 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11793 | 0.11793 | 0.11793 | 0.0 | 0.92 Other | | 0.01793 | | | 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: 441188 ave 441188 max 441188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441188 Ave neighs/atom = 110.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.970431196245, Press = -0.43791152098597 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 253.93294 -17674.725 0 -17543.464 -2227.6537 44082.856 54000 248.78362 -17675.088 0 -17546.489 -247.60181 44037.485 Loop time of 13.5772 on 1 procs for 1000 steps with 4000 atoms Performance: 6.364 ns/day, 3.771 hours/ns, 73.653 timesteps/s 85.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.375 | 13.375 | 13.375 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061874 | 0.061874 | 0.061874 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 0.90 Other | | 0.01818 | | | 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: 440978 ave 440978 max 440978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440978 Ave neighs/atom = 110.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.953152608264, Press = -1.33625164928814 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 248.78362 -17675.088 0 -17546.489 -247.60181 44037.485 55000 248.93148 -17671.207 0 -17542.532 2099.8441 43995.445 Loop time of 13.2385 on 1 procs for 1000 steps with 4000 atoms Performance: 6.526 ns/day, 3.677 hours/ns, 75.537 timesteps/s 91.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.056 | 13.056 | 13.056 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0353 | 0.0353 | 0.0353 | 0.0 | 0.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12848 | 0.12848 | 0.12848 | 0.0 | 0.97 Other | | 0.01909 | | | 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: 441287 ave 441287 max 441287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441287 Ave neighs/atom = 110.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93546807949, Press = -0.649968139633426 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/a5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 295.95252 -17656.687 0 -17503.705 -395.65859 44095.676 56000 288.5488 -17655.811 0 -17506.657 280.51924 44082.803 Loop time of 12.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 6.705 ns/day, 3.580 hours/ns, 77.600 timesteps/s 93.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.697 | 12.697 | 12.697 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03421 | 0.03421 | 0.03421 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13744 | 0.13744 | 0.13744 | 0.0 | 1.07 Other | | 0.01797 | | | 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: 441541 ave 441541 max 441541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441541 Ave neighs/atom = 110.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.777618319579, Press = 0.629197615430072 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 288.5488 -17655.811 0 -17506.657 280.51924 44082.803 57000 294.35471 -17653.144 0 -17500.989 596.57717 44085.57 Loop time of 12.5479 on 1 procs for 1000 steps with 4000 atoms Performance: 6.886 ns/day, 3.486 hours/ns, 79.694 timesteps/s 90.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.357 | 12.357 | 12.357 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13778 | 0.13778 | 0.13778 | 0.0 | 1.10 Other | | 0.0213 | | | 0.17 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: 442079 ave 442079 max 442079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442079 Ave neighs/atom = 110.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82016045168, Press = 0.702495151206153 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 294.35471 -17653.144 0 -17500.989 596.57717 44085.57 58000 294.02477 -17654.913 0 -17502.928 1100.6518 44071.067 Loop time of 12.2807 on 1 procs for 1000 steps with 4000 atoms Performance: 7.035 ns/day, 3.411 hours/ns, 81.429 timesteps/s 97.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.102 | 12.102 | 12.102 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03398 | 0.03398 | 0.03398 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12635 | 0.12635 | 0.12635 | 0.0 | 1.03 Other | | 0.01823 | | | 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: 441794 ave 441794 max 441794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441794 Ave neighs/atom = 110.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835371976249, Press = 0.0398986969328124 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 294.02477 -17654.913 0 -17502.928 1100.6518 44071.067 59000 286.67777 -17655.031 0 -17506.844 -1592.3948 44119.883 Loop time of 12.5867 on 1 procs for 1000 steps with 4000 atoms Performance: 6.864 ns/day, 3.496 hours/ns, 79.449 timesteps/s 93.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.412 | 12.412 | 12.412 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033683 | 0.033683 | 0.033683 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.12307 | 0.12307 | 0.12307 | 0.0 | 0.98 Other | | 0.01797 | | | 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: 441706 ave 441706 max 441706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441706 Ave neighs/atom = 110.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87347399057, Press = -0.243342958023898 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 286.67777 -17655.031 0 -17506.844 -1592.3948 44119.883 60000 295.69525 -17655.869 0 -17503.021 -1288.0215 44116.525 Loop time of 13.8354 on 1 procs for 1000 steps with 4000 atoms Performance: 6.245 ns/day, 3.843 hours/ns, 72.278 timesteps/s 83.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.635 | 13.635 | 13.635 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032874 | 0.032874 | 0.032874 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 1.07 Other | | 0.01847 | | | 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: 441367 ave 441367 max 441367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441367 Ave neighs/atom = 110.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879711940358, Press = 1.52465802159555 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 295.69525 -17655.869 0 -17503.021 -1288.0215 44116.525 61000 291.70153 -17659.743 0 -17508.96 1562.9003 44049.938 Loop time of 11.4637 on 1 procs for 1000 steps with 4000 atoms Performance: 7.537 ns/day, 3.184 hours/ns, 87.232 timesteps/s 95.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.291 | 11.291 | 11.291 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031792 | 0.031792 | 0.031792 | 0.0 | 0.28 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1274 | 0.1274 | 0.1274 | 0.0 | 1.06 Other | | 0.01799 | | | 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: 441456 ave 441456 max 441456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441456 Ave neighs/atom = 110.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.874265286019, Press = 0.173940927808112 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 250.3441 -17677.971 0 -17548.566 1327.1231 43997.934 62000 252.32848 -17674.336 0 -17543.905 290.3853 44027.28 Loop time of 14.5957 on 1 procs for 1000 steps with 4000 atoms Performance: 5.920 ns/day, 4.054 hours/ns, 68.513 timesteps/s 79.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.403 | 14.403 | 14.403 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053454 | 0.053454 | 0.053454 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.83 Other | | 0.01793 | | | 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: 441511 ave 441511 max 441511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441511 Ave neighs/atom = 110.378 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.862878794011, Press = 0.350266088980476 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 252.32848 -17674.336 0 -17543.905 290.3853 44027.28 63000 250.22886 -17675.753 0 -17546.407 -1289.4534 44055.729 Loop time of 15.1991 on 1 procs for 1000 steps with 4000 atoms Performance: 5.685 ns/day, 4.222 hours/ns, 65.793 timesteps/s 75.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.959 | 14.959 | 14.959 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033691 | 0.033691 | 0.033691 | 0.0 | 0.22 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17199 | 0.17199 | 0.17199 | 0.0 | 1.13 Other | | 0.03464 | | | 0.23 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: 441467 ave 441467 max 441467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441467 Ave neighs/atom = 110.367 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.867450190764, Press = 0.108001413190075 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 250.22886 -17675.753 0 -17546.407 -1289.4534 44055.729 64000 251.91243 -17673.894 0 -17543.678 -1691.6397 44067.07 Loop time of 15.7757 on 1 procs for 1000 steps with 4000 atoms Performance: 5.477 ns/day, 4.382 hours/ns, 63.389 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.507 | 13.507 | 13.507 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031567 | 0.031567 | 0.031567 | 0.0 | 0.23 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.1562 | 0.1562 | 0.1562 | 0.0 | 1.14 Other | | 0.0176 | | | 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: 441605 ave 441605 max 441605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441605 Ave neighs/atom = 110.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.815255034323, Press = 0.523888624591739 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 292.19971 -17657.206 0 -17506.165 1177.5045 44060.384 65000 292.10258 -17653.363 0 -17502.372 739.31392 44079.54 Loop time of 18.5506 on 1 procs for 1000 steps with 4000 atoms Performance: 4.658 ns/day, 5.153 hours/ns, 53.907 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 | 18.251 | 18.251 | 18.251 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058761 | 0.058761 | 0.058761 | 0.0 | 0.32 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.20633 | 0.20633 | 0.20633 | 0.0 | 1.11 Other | | 0.0347 | | | 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: 441736 ave 441736 max 441736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441736 Ave neighs/atom = 110.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.806254312161, Press = -0.0992409230893571 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 292.10258 -17653.363 0 -17502.372 739.31392 44079.54 66000 292.81973 -17657.026 0 -17505.664 -2037.6368 44126.039 Loop time of 17.14 on 1 procs for 1000 steps with 4000 atoms Performance: 5.041 ns/day, 4.761 hours/ns, 58.343 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.857 | 16.857 | 16.857 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071786 | 0.071786 | 0.071786 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19318 | 0.19318 | 0.19318 | 0.0 | 1.13 Other | | 0.01843 | | | 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: 442210 ave 442210 max 442210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442210 Ave neighs/atom = 110.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787189775036, Press = -0.00242823038212612 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 292.81973 -17657.026 0 -17505.5.713 0 -17545.382 1395.1866 44000.542 67000 255.46643 -17673.362 0 -17541.309 239.78624 44029.253 Loop time of 14.4934 on 1 procs for 1000 steps with 4000 atoms Performance: 5.961 ns/day, 4.026 hours/ns, 68.997 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.276 | 14.276 | 14.276 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045506 | 0.045506 | 0.045506 | 0.0 | 0.31 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15321 | 0.15321 | 0.15321 | 0.0 | 1.06 Other | | 0.0189 | | | 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: 441609 ave 441609 max 441609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441609 Ave neighs/atom = 110.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860563038277, Press = 0.142462917018413 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 255.46643 -17673.362 0 -17541.309 239.78624 44029.253 68000 253.61312 -17675.596 0 -17544.5 -874.62349 44045.99 Loop time of 15.0379 on 1 procs for 1000 steps with 4000 atoms Performance: 5.745 ns/day, 4.177 hours/ns, 66.499 timesteps/s 79.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.831 | 14.831 | 14.831 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05 | 0.05 | 0.05 | 0.0 | 0.33 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13791 | 0.13791 | 0.13791 | 0.0 | 0.92 Other | | 0.0186 | | | 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: 441632 ave 441632 max 441632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441632 Ave neighs/atom = 110.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86434859769, Press = -0.127771254037819 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 253.61312 -17675.596 0 -17544.5 -874.62349 44045.99 69000 253.01572 -17675.403 0 -17544.616 -738.66898 44046.908 Loop time of 14.7999 on 1 procs for 1000 steps with 4000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.568 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 | 14.585 | 14.585 | 14.585 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033831 | 0.033831 | 0.033831 | 0.0 | 0.23 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.16245 | 0.16245 | 0.16245 | 0.0 | 1.10 Other | | 0.01828 | | | 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: 441102 ave 441102 max 441102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441102 Ave neighs/atom = 110.275 Neighbor ds = 0 flag: Temp = 292.735100691058, Press = -0.360807202114168 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 284.56172 -17653.739 0 -17506.645 -279.04638 44096.416 70000 298.94309 -17656.179 0 -17501.652 -1247.6379 44109.981 Loop time of 13.7337 on 1 procs for 1000 steps with 4000 atoms Performance: 6.291 ns/day, 3.815 hours/ns, 72.813 timesteps/s 85.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.492 | 13.492 | 13.492 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046503 | 0.046503 | 0.046503 | 0.0 | 0.34 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17768 | 0.17768 | 0.17768 | 0.0 | 1.29 Other | | 0.01782 | | | 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: 441832 ave 441832 max 441832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441832 Ave neighs/atom = 110.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73606521808, Press = 0.680345334430538 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 298.94309 -17656.179 0 -17501.652 -1247.6379 44109.981 71000 296.23151 -17657.574 0 -17504.448 770.56722 44068.511 Loop time of 14.1181 on 1 procs for 1000 steps with 4000 atoms Performance: 6.120 ns/day, 3.922 hours/ns, 70.831 timesteps/s 84.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.929 | 13.929 | 13.929 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033798 | 0.033798 | 0.033798 | 0.0 | 0.24 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1374 | 0.1374 | 0.1374 | 0.0 | 0.97 Other | | 0.01825 | | | 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: 441498 ave 441498 max 441498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441498 Ave neighs/atom = 110.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743026898229, Press = 0.464906699421732 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 296.23151 -17657.574 0 -17504.448 770.56722 44068.511 72000 301.70867 -17658.406 0 -17502.45 288.77929 44080.245 Loop time of 14.7654 on 1 procs for 1000 steps with 4000 atoms Performance: 5.852 ns/day, 4.101 hours/ns, 67.726 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.476 | 14.476 | 14.476 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18551 | 0.18551 | 0.18551 | 0.0 | 1.26 Other | | 0.04203 | | | 0.28 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: 441956 ave 441956 max 441956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441956 Ave neighs/atom = 110.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746939550182, Press = -0.425745350473298 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 301.70867 -17658.406 0 -17502.45 288.77929 44080.245 73000 289.30973 -17656.818 0 -17507.27 -4138.7711 44167.047 Loop time of 13.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 6.371 ns/day, 3.767 hours/ns, 73.742 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 | 13.351 | 13.351 | 13.351 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050257 | 0.050257 | 0.050257 | 0.0 | 0.37 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.14134 | 0.14134 | 0.14134 | 0.0 | 1.04 Other | | 0.0185 | | | 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: 441644 ave 441644 max 441644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441644 Ave neighs/atom = 110.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.749205014907, Press = -0.115336882291107 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 289.30973 -17656.818 0 -17507.27 -4138.7711 44167.047 74000 289.90538 -17654.532 0 -17504.676 116.26723 44088.956 Loop time of 13.3475 on 1 procs for 1000 steps with 4000 atoms Performance: 6.473 ns/day, 3.708 hours/ns, 74.920 timesteps/s 98.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.152 | 13.152 | 13.152 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036931 | 0.036931 | 0.036931 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13892 | 0.13892 | 0.13892 | 0.0 | 1.04 Other | | 0.01944 | | | 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: 441086 ave 441086 max 441086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441086 Ave neighs/atom = 110.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.75820285291, Press = 0.958511524509349 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 289.90538 -17654.532 0 -17504.676 116.26723 44088.956 75000 295.58741 -17654.507 0 -17501.715 1402.4157 44066.337 Loop time of 14.3089 on 1 procs for 1000 steps with 4000 atoms Performance: 6.038 ns/day, 3.975 hours/ns, 69.887 timesteps/s 87.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036226 | 0.036226 | 0.036226 | 0.0 | 0.25 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.1369 | 0.1369 | 0.1369 | 0.0 | 0.96 Other | | 0.01924 | | | 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: 441752 ave 441752 max 441752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441752 Ave neighs/atom = 110.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.74958168153, Press = 0.26223733729712 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 295.58741 -17654.507 0 -17501.715 1402.4157 44066.337 76000 287.67768 -17655.738 0 -17507.034 -521.12848 44098.979 Loop time of 12.2528 on 1 procs for 1000 steps with 4000 atoms Performance: 7.051 ns/day, 3.404 hours/ns, 81.614 timesteps/s 98.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.07 | 12.07 | 12.07 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034724 | 0.034724 | 0.034724 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 1.06 Other | | 0.01849 | | | 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: 441818 ave 441818 max 441818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441818 Ave neighs/atom = 110.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732541932714, Press = -0.152585095498954 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 287.67768 -17655.738 0 -17507.034 -521.12848 44098.979 77000 295.17518 -17653.589 0 -17501.01 -1754.994 44133.259 Loop time of 13.147 on 1 procs for 1000 steps with 4000 atoms Performance: 6.572 ns/day, 3.652 hours/ns, 76.063 timesteps/s 91.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.966 | 12.966 | 12.966 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034325 | 0.034325 | 0.034325 | 0.0 | 0.26 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.97 Other | | 0.01834 | | | 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: 441622 ave 441622 max 441622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441622 Ave neighs/atom = 110.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740977385985, Press = 0.600268571058193 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 295.17518 -17653.589 0 -17501.01 -1754.994 44133.259 78000 293.28775 -17656.85 0 -17505.246 3426.2323 44022.739 1.555 -1926.8447 44074.191 Loop time of 14.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 6.046 ns/day, 3.969 hours/ns, 69.980 timesteps/s 83.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.089 | 14.089 | 14.089 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034522 | 0.034522 | 0.034522 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 1.03 Other | | 0.01926 | | | 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: 441074 ave 441074 max 441074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441074 Ave neighs/atom = 110.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.930360317635, Press = -0.362379876946769 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 256.94152 -17674.371 0 -17541.555 -1926.8447 44074.191 79000 244.97205 -17674.655 0 -17548.026 362.29792 44023.536 Loop time of 12.9888 on 1 procs for 1000 steps with 4000 atoms Performance: 6.652 ns/day, 3.608 hours/ns, 76.990 timesteps/s 92.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.794 | 12.794 | 12.794 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035357 | 0.035357 | 0.035357 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14068 | 0.14068 | 0.14068 | 0.0 | 1.08 Other | | 0.01867 | | | 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: 440928 ave 440928 max 440928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 440928 Ave neighs/atom = 110.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927332756822, Press = -0.76684786348504 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 244.97205 -17674.655 0 -17548.026 362.29792 44023.536 80000 249.5715 -17673.555 0 -17544.548 1923.2748 43995.723 Loop time of 12.3766 on 1 procs for 1000 steps with 4000 atoms Performance: 6.981 ns/day, 3.438 hours/ns, 80.797 timesteps/s 96.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035185 | 0.035185 | 0.035185 | 0.0 | 0.28 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12761 | 0.12761 | 0.12761 | 0.0 | 1.03 Other | | 0.01838 | | | 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: 441301 ave 441301 max 441301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441301 Ave neighs/atom = 110.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901365753553, Press = -0.280559822975512 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 249.5715 -17673.555 0 -17544.548 1923.2748 43995.723 81000 252.67584 -17677.597 0 -17546.986 810.40211 44007.971 Loop time of 12.2367 on 1 procs for 1000 steps with 4000 atoms Performance: 7.061 ns/day, 3.399 hours/ns, 81.721 timesteps/s 97.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.053 | 12.053 | 12.053 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034943 | 0.034943 | 0.034943 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12983 | 0.12983 | 0.12983 | 0.0 | 1.06 Other | | 0.01931 | | | 0.16 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: 441769 ave 441769 max 441769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441769 Ave neighs/atom = 110.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904453260861, Press = 0.194097780450089 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 252.67584 -17677.597 0 -17546.986 810.40211 44007.971 82000 258.38729 -17675.469 0 -17541.906 -686.92578 44047.987 Loop time of 12.6536 on 1 procs for 1000 steps with 4000 atoms Performance: 6.828 ns/day, 3.515 hours/ns, 79.029 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 | 12.473 | 12.473 | 12.473 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034088 | 0.034088 | 0.034088 | 0.0 | 0.27 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1243 | 0.1243 | 0.1243 | 0.0 | 0.98 Other | | 0.02211 | | | 0.17 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: 441602 ave 441602 max 441602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441602 Ave neighs/atom = 110.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.925359236314, Press = 0.113624447894721 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 258.38729 -17675.469 0 -17541.906 -686.92578 44047.987 83000 250.54139 -17675.553 0 -17546.045 -473.52574 44039.564 Loop time of 14.0257 on 1 procs for 1000 steps with 4000 atoms Performance: 6.160 ns/day, 3.896 hours/ns, 71.298 timesteps/s 79.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.84 | 13.84 | 13.84 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032931 | 0.032931 | 0.032931 | 0.0 | 0.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.87 Other | | 0.03021 | | | 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: 441153 ave 441153 max 441153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441153 Ave neighs/atom = 110.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942325995996, Press = -0.182005181796547 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 250.54139 -17675.553 0 -17546.045 -473.52574 44039.564 84000 251.86099 -17680.208 0 -17550.018 86.026344 44018.456 Loop time of 13.0725 on 1 procs for 1000 steps with 4000 atoms Performance: 6.609 ns/day, 3.631 hours/ns, 76.496 timesteps/s 86.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.888 | 12.888 | 12.888 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033799 | 0.033799 | 0.033799 | 0.0 | 0.26 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.1322 | 0.1322 | 0.1322 | 0.0 | 1.01 Other | | 0.01801 | | | 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: 441403 ave 441403 max 441403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441403 Ave neighs/atom = 110.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944246693637, Press = -0.230532749248045 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 251.86099 -17680.208 0 -17550.018 86.026344 44018.456 85000 255.02445 -17675.737 0 -17543.912 50.983956 44031.826 Loop time of 13.4946 on 1 procs for 1000 steps with 4000 atoms Performance: 6.403 ns/day, 3.749 hours/ns, 74.104 timesteps/s 95.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.293 | 13.293 | 13.293 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 0.30 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14169 | 0.14169 | 0.14169 | 0.0 | 1.05 Other | | 0.01935 | | | 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: 441018 ave 441018 max 441018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441018 Ave neighs/atom = 110.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927573579737, Press = -0.166097114290419 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 255.02445 -17675.737 0 -17543.912 50.983956 44031.826 86000 246.02407 -17676.94 0 -17549.767 417.0951 44016.879 Loop time of 13.327 on 1 procs for 1000 steps with 4000 atoms Performance: 6.483 ns/day, 3.702 hours/ns, 75.036 timesteps/s 96.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.129 | 13.129 | 13.129 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03721 | 0.03721 | 0.03721 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.14174 | 0.14174 | 0.14174 | 0.0 | 1.06 Other | | 0.01942 | | | 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: 441214 ave 441214 max 441214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441214 Ave neighs/atom = 110.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.91138044089, Press = -0.124004388128466 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 246.02407 -17676.94 0 -17549.767 417.0951 44016.879 87000 250.92371 -17675.471 0 -17545.765 719.26215 44014.156 Loop time of 12.7314 on 1 procs for 1000 steps with 4000 atoms Performance: 6.786 ns/day, 3.537 hours/ns, 78.546 timesteps/s 94.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.549 | 12.549 | 12.549 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035256 | 0.035256 | 0.035256 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12818 | 0.12818 | 0.12818 | 0.0 | 1.01 Other | | 0.01897 | | | 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: 441568 ave 441568 max 441568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441568 Ave neighs/atom = 110.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918441616714, Press = -0.0561594499641174 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 250.92371 -17675.471 0 -17545.765 719.26215 44014.156 88000 258.81958 -17673.743 0 -17539.956 -92.164187 44037.095 Loop time of 13.586 on 1 procs for 1000 steps with 4000 atoms Performance: 6.359 ns/day, 3.774 hours/ns, 73.605 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 | 13.366 | 13.366 | 13.366 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062844 | 0.062844 | 0.062844 | 0.0 | 0.46 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.93 Other | | 0.03096 | | | 0.23 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: 441471 ave 441471 max 441471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441471 Ave neighs/atom = 110.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935678018469, Press = 0.264593366131718 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 258.81958 -17673.743 0 -17539.956 -92.164187 44037.095 89000 249.17194 -17674.27 0 -17545.47 -1326.3279 44058.133 Loop time of 12.1515 on 1 procs for 1000 steps with 4000 atoms Performance: 7.timesteps/s 83.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.875 | 13.875 | 13.875 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033563 | 0.033563 | 0.033563 | 0.0 | 0.24 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.14012 | 0.14012 | 0.14012 | 0.0 | 1.00 Other | | 0.01768 | | | 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: 441847 ave 441847 max 441847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441847 Ave neighs/atom = 110.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833451644753, Press = 0.0921540754537065 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 292.0364 -17653.778 0 -17502.821 1392.2687 44066.434 90000 294.47321 -17658.977 0 -17506.761 -2082.2508 44127.054 Loop time of 12.111 on 1 procs for 1000 steps with 4000 atoms Performance: 7.134 ns/day, 3.364 hours/ns, 82.569 timesteps/s 98.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.932 | 11.932 | 11.932 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033854 | 0.033854 | 0.033854 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12656 | 0.12656 | 0.12656 | 0.0 | 1.05 Other | | 0.01847 | | | 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: 442249 ave 442249 max 442249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442249 Ave neighs/atom = 110.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821648849998, Press = 0.0113827087428192 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 294.47321 -17658.977 0 -17506.761 -2082.2508 44127.054 91000 297.53286 -17652.033 0 -17498.235 -931.22099 44116.175 Loop time of 12.14 on 1 procs for 1000 steps with 4000 atoms Performance: 7.117 ns/day, 3.372 hours/ns, 82.372 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 | 11.959 | 11.959 | 11.959 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033935 | 0.033935 | 0.033935 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12865 | 0.12865 | 0.12865 | 0.0 | 1.06 Other | | 0.01865 | | | 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: 441318 ave 441318 max 441318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441318 Ave neighs/atom = 110.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831112620598, Press = 1.12350315401203 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 297.53286 -17652.033 0 -17498.235 -931.22099 44116.175 92000 290.65187 -17654.767 0 -17504.525 2534.2569 44044.437 Loop time of 11.9733 on 1 procs for 1000 steps with 4000 atoms Performance: 7.216 ns/day, 3.326 hours/ns, 83.519 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 | 11.794 | 11.794 | 11.794 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033843 | 0.033843 | 0.033843 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.1277 | 0.1277 | 0.1277 | 0.0 | 1.07 Other | | 0.01812 | | | 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: 441659 ave 441659 max 441659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441659 Ave neighs/atom = 110.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846978719668, Press = 0.35714577281619 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 290.65187 -17654.767 0 -17504.525 2534.2569 44044.437 93000 286.25628 -17658.897 0 -17510.928 114.19396 44077.478 Loop time of 12.1307 on 1 procs for 1000 steps with 4000 atoms Performance: 7.122 ns/day, 3.370 hours/ns, 82.435 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 | 11.948 | 11.948 | 11.948 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035135 | 0.035135 | 0.035135 | 0.0 | 0.29 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 1.07 Other | | 0.01812 | | | 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: 442046 ave 442046 max 442046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442046 Ave neighs/atom = 110.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846290127561, Press = 0.109469462903353 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 286.25628 -17658.897 0 -17510.928 114.19396 44077.478 94000 296.55205 -17656.534 0 -17503.243 -473.82587 44101.094 Loop time of 11.0811 on 1 procs for 1000 steps with 4000 atoms Performance: 7.797 ns/day, 3.078 hours/ns, 90.244 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030856 | 0.030856 | 0.030856 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11566 | 0.11566 | 0.11566 | 0.0 | 1.04 Other | | 0.01715 | | | 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: 441667 ave 441667 max 441667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441667 Ave neighs/atom = 110.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833547401465, Press = 0.368034973793167 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 296.55205 -17656.534 0 -17503.243 -473.82587 44101.094 95000 286.35459 -17655.658 0 -17507.638 828.16697 44070.409 Loop time of 11.0129 on 1 procs for 1000 steps with 4000 atoms Performance: 7.845 ns/day, 3.059 hours/ns, 90.803 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 | 10.847 | 10.847 | 10.847 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031179 | 0.031179 | 0.031179 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11726 | 0.11726 | 0.11726 | 0.0 | 1.06 Other | | 0.0174 | | | 0.16 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: 441635 ave 441635 max 441635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441635 Ave neighs/atom = 110.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817098995622, Press = 0.414999073628523 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 286.35459 -17655.658 0 -17507.638 828.16697 44070.409 96000 296.18581 -17655.446 0 -17502.344 383.31996 44083.746 Loop time of 11.1243 on 1 procs for 1000 steps with 4000 atoms Performance: 7.767 ns/day, 3.090 hours/ns, 89.893 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031119 | 0.031119 | 0.031119 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11732 | 0.11732 | 0.11732 | 0.0 | 1.05 Other | | 0.01741 | | | 0.16 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: 442114 ave 442114 max 442114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442114 Ave neighs/atom = 110.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818445260768, Press = -0.0825149785092865 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 296.18581 -17655.446 0 -17502.344 383.31996 44083.746 97000 295.33535 -17656.434 0 -17503.772 -2259.7831 44133.241 Loop time of 11.1015 on 1 procs for 1000 steps with 4000 atoms Performance: 7.783 ns/day, 3.084 hours/ns, 90.078 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 | 10.937 | 10.937 | 10.937 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030889 | 0.030889 | 0.030889 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11638 | 0.11638 | 0.11638 | 0.0 | 1.05 Other | | 0.01721 | | | 0.16 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: 441777 ave 441777 max 441777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441777 Ave neighs/atom = 110.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822853260809, Press = 0.220509209854196 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 295.33535 -17656.434 0 -17503.772 -2259.7831 44133.241 98000 293.93386 -17655.254 0 -17503.316 717.21767 44076.412 Loop time of 11.0958 on 1 procs for 1000 steps with 4000 atoms Performance: 7.787 ns/day, 3.082 hours/ns, 90.124 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 | 10.931 | 10.931 | 10.931 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030659 | 0.030659 | 0.030659 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11732 | 0.11732 | 0.11732 | 0.0 | 1.06 Other | | 0.01704 | | | 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: 441222 ave 441222 max 441222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441222 Ave neighs/atom = 110.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.840437134156, Press = 0.856987348019305 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 293.93386 -17655.254 0 -17503.316 717.21767 44076.412 99000 291.25615 -17657.078 0 -17506.524 1901.7243 44047.715 Loop time of 10.9746 on 1 procs for 1000 steps with 4000 atoms Performance: 7.873 ns/day, 3.048 hours/ns, 91.120 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 | 10.812 | 10.812 | 10.812 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030601 | 0.030601 | 0.030601 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11431 | 0.11431 | 0.11431 | 0.0 | 1.04 Other | | 0.01727 | | | 0.16 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: 441823 ave 441823 max 441823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441823 Ave neighs/atom = 110.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854549949926, Press = -0.0135734380882341 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 291.25615 -17657.078 0 -17506.524 1901.7243 44047.715 100000 287.86638 -17656.592 0 -17507.791 -1369.3966 44111.004 Loop time of 10.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 7.882 ns/day, 3.045 hours/ns, 91.222 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 | 10.799 | 10.799 | 10.799 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030887 | 0.030887 | 0.030887 | 0.0 | 0.28 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.11517 | 0.11517 | 0.11517 | 0.0 | 1.05 Other | | 0.01703 | | | 0.16 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: 442052 ave 442052 max 442052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442052 Ave neighs/atom = 110.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8585127528, Press = -0.104642262414556 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 100000 287.86638 -17656.592 0 -17507.791 -1369.3966 44111.004 101000 294.34474 -17655.541 0 -17503.391 -724.82542 44103.299 Loop time of 10.827 on 1 procs for 1000 steps with 4000 atoms Performance: 7.980 ns/day, 3.007 hours/ns, 92.362 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03091 | 0.03091 | 0.03091 | 0.0 | 0.29 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11317 | 0.11317 | 0.11317 | 0.0 | 1.05 Other | | 0.01701 | | | 0.16 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: 441651 ave 441651 max 441651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441651 Ave neighs/atom = 110.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837131447513, Press = 0.632255471347011 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101000 294.34474 -17655.541 0 -17503.391 -724.82542 44103.299 102000 292.20774 -17657.21 0 -17506.165 1309.8851 44060.473 Loop time of 10.881 on 1 procs for 1000 steps with 4000 atoms Performance: 7.940 ns/day, 3.023 hours/ns, 91.903 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 | 10.721 | 10.721 | 10.721 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03049 | 0.03049 | 0.03049 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11268 | 0.11268 | 0.11268 | 0.0 | 1.04 Other | | 0.01698 | | | 0.16 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: 441786 ave 441786 max 441786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441786 Ave neighs/atom = 110.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843031336338, Press = 0.173568459033843 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 102000 292.20774 -17657.21 0 -17506.165 1309.8851 44060.473 103000 299.19816 -17654.713 0 -17500.055 -727.68776 44105.805 Loop time of 10.8894 on 1 procs for 1000 steps with 4000 atoms Performance: 7.934 ns/day, 3.025 hours/ns, 91.832 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 | 10.728 | 10.728 | 10.728 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030816 | 0.030816 | 0.030816 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11382 | 0.11382 | 0.11382 | 0.0 | 1.05 Other | | 0.01717 | | | 0.16 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: 441931 ave 441931 max 441931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441931 Ave neighs/atom = 110.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86258766618, Press = 0.147472229694943 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103000 299.19816 -17654.713 0 -17500.055 -727.68776 44105.805 104000 291.3105 -17654.957 0 -17504.375 -63.450644 44096.185 Loop time of 10.8567 on 1 procs for 1000 steps with 4000 atoms Performance: 7.958 ns/day, 3.016 hours/ns, 92.109 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 | 10.697 | 10.697 | 10.697 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030222 | 0.030222 | 0.030222 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11299 | 0.11299 | 0.11299 | 0.0 | 1.04 Other | | 0.01687 | | | 0.16 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: 441821 ave 441821 max 441821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441821 Ave neighs/atom = 110.455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857814027732, Press = 0.613586043496311 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104000 291.3105 -17654.957 0 -17504.375 -63.450644 44096.185 105000 291.09293 -17657.157 0 -17506.688 3730.7438 44013.485 Loop time of 10.7714 on 1 procs for 1000 steps with 4000 atoms Performance: 8.021 ns/day, 2.992 hours/ns, 92.839 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 | 10.612 | 10.612 | 10.612 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030096 | 0.030096 | 0.030096 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11212 | 0.11212 | 0.11212 | 0.0 | 1.04 Other | | 0.01701 | | | 0.16 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: 441499 ave 441499 max 441499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441499 Ave neighs/atom = 110.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849801417256, Press = 0.227729552510379 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105000 291.09293 -17657.157 0 -17506.688 3730.7438 44013.485 106000 295.53386 -17654.927 0 -17502.162 -638.97766 44106.728 Loop time of 10.8415 on 1 procs for 1000 steps with 4000 atoms Performance: 7.969 ns/day, 3.012 hours/ns, 92.238 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 | 10.68 | 10.68 | 10.68 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030822 | 0.030822 | 0.030822 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.1133 | 0.1133 | 0.1133 | 0.0 | 1.05 Other | | 0.01693 | | | 0.16 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: 442291 ave 442291 max 442291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442291 Ave neighs/atom = 110.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834582958677, Press = -0.263260411028706 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 106000 295.53386 -17654.927 0 -17502.162 -638.97766 44106.728 107000 294.17809 -17655.995 0 -17503.931 -1327.5763 44118.319 Loop time of 10.8808 on 1 procs for 1000 steps with 4000 atoms Performance: 7.941 ns/day, 3.022 hours/ns, 91.905 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 | 10.721 | 10.721 | 10.721 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030701 | 0.030701 | 0.030701 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11252 | 0.11252 | 0.11252 | 0.0 | 1.03 Other | | 0.01703 | | | 0.16 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: 441910 ave 441910 max 441910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441910 Ave neighs/atom = 110.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833652208019, Press = 0.390208012376093 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 107000 294.17809 -17655.995 0 -17503.931 -1327.5763 44118.319 108000 300.79896 -17658.233 0 -17502.746 93.298011 44085.376 Loop time of 10.9633 on 1 procs for 1000 steps with 4000 atoms Performance: 7.881 ns/day, 3.045 hours/ns, 91.213 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 | 10.801 | 10.801 | 10.801 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030744 | 0.030744 | 0.030744 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11447 | 0.11447 | 0.11447 | 0.0 | 1.04 Other | | 0.0169 | | | 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: 441361 ave 441361 max 441361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441361 Ave neighs/atom = 110.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857644641251, Press = 0.36425940680188 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 108000 300.79896 -17658.233 0 -17502.746 93.298011 44085.376 109000 297.87759 -17654.267 0 -17500.291 1036.2534 44078.829 Loop time of 10.9002 on 1 procs for 1000 steps with 4000 atoms Performance: 7.926 ns/day, 3.028 hours/ns, 91.741 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 | 10.739 | 10.739 | 10.739 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030456 | 0.030456 | 0.030456 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11358 | 0.11358 | 0.11358 | 0.0 | 1.04 Other | | 0.01708 | | | 0.16 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: 441658 ave 441658 max 441658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441658 Ave neighs/atom = 110.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867590385274, Press = 0.219828076575554 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109000 297.87759 -17654.267 0 -17500.291 1036.2534 44078.829 110000 298.19205 -17654.513 0 -17500.374 -2100.1671 44132.98 Loop time of 11.8946 on 1 procs for 1000 steps with 4000 atoms Performance: 7.264 ns/day, 3.304 hours/ns, 84.072 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.717 | 11.717 | 11.717 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033422 | 0.033422 | 0.033422 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12611 | 0.12611 | 0.12611 | 0.0 | 1.06 Other | | 0.01815 | | | 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: 441620 ave 441620 max 441620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441620 Ave neighs/atom = 110.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869774560744, Press = -0.487085299764249 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 110000 298.19205 -17654.513 0 -17500.374 -2100.1671 44132.98 111000 293.59451 -17656.428 0 -17504.666 -1878.6477 44123.696 Loop time of 11.4549 on 1 procs for 1000 steps with 4000 atoms Performance: 7.543 ns/day, 3.182 hours/ns, 87.299 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 | 11.285 | 11.285 | 11.285 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031924 | 0.031924 | 0.031924 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11976 | 0.11976 | 0.11976 | 0.0 | 1.05 Other | | 0.01781 | | | 0.16 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: 441432 ave 441432 max 441432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441432 Ave neighs/atom = 110.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886828187693, Press = 0.534697606237715 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111000 293.59451 -17656.428 0 -17504.666 -1878.6477 44123.696 112000 293.25774 -17655.17 0 -17503.582 887.13872 44073.258 Loop time of 10.8614 on 1 procs for 1000 steps with 4000 atoms Performance: 7.955 ns/day, 3.017 hours/ns, 92.069 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 | 10.7 | 10.7 | 10.7 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030661 | 0.030661 | 0.030661 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11341 | 0.11341 | 0.11341 | 0.0 | 1.04 Other | | 0.01714 | | | 0.16 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: 441710 ave 441710 max 441710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441710 Ave neighs/atom = 110.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.886238157877, Press = 0.452961681294254 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 112000 293.25774 -17655.17 0 -17503.582 887.13872 44073.258 113000 288.9606 -17659.657 0 -17510.29 293.74258 44070.689 Loop time of 10.7678 on 1 procs for 1000 steps with 4000 atoms Performance: 8.024 ns/day, 2.991 hours/ns, 92.869 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 | 10.609 | 10.609 | 10.609 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03029 | 0.03029 | 0.03029 | 0.0 | 0.28 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11221 | 0.11221 | 0.11221 | 0.0 | 1.04 Other | | 0.01659 | | | 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: 441810 ave 441810 max 441810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441810 Ave neighs/atom = 110.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873270497679, Press = 0.068694442709764 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 113000 288.9606 -17659.657 0 -17510.29 293.74258 44070.689 114000 290.25207 -17654.361 0 -17504.327 -1648.957 44127.797 Loop time of 10.8659 on 1 procs for 1000 steps with 4000 atoms Performance: 7.952 ns/day, 3.018 hours/ns, 92.031 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 | 10.705 | 10.705 | 10.705 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030293 | 0.030293 | 0.030293 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.11298 | 0.11298 | 0.11298 | 0.0 | 1.04 Other | | 0.01721 | | | 0.16 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: 441811 ave 441811 max 441811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441811 Ave neighs/atom = 110.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86950485752, Press = 0.163766890110366 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114000 290.25207 -17654.361 0 -17504.327 -1648.957 44127.797 115000 297.69854 -17654.425 0 -17500.542 282.97305 44087.426 Loop time of 10.7664 on 1 procs for 1000 steps with 4000 atoms Performance: 8.025 ns/day, 2.991 hours/ns, 92.881 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 | 10.606 | 10.606 | 10.606 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030558 | 0.030558 | 0.030558 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11281 | 0.11281 | 0.11281 | 0.0 | 1.05 Other | | 0.0168 | | | 0.16 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: 441315 ave 441315 max 441315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441315 Ave neighs/atom = 110.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87416304853, Press = 0.788775128299737 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115000 297.69854 -17654.425 0 -17500.542 282.97305 44087.426 116000 288.58388 -17653.65 0 -17504.477 3333.6028 44025.633 Loop time of 10.8984 on 1 procs for 1000 steps with 4000 atoms Performance: 7.928 ns/day, 3.027 hours/ns, 91.757 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 | 10.736 | 10.736 | 10.736 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030775 | 0.030775 | 0.030775 | 0.0 | 0.28 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.11423 | 0.11423 | 0.11423 | 0.0 | 1.05 Other | | 0.01708 | | | 0.16 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: 441590 ave 441590 max 441590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441590 Ave neighs/atom = 110.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882103240628, Press = 0.0574977619087059 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116000 288.58388 -17653.65 0 -17504.477 3333.6028 44025.633 117000 293.42701 -17651.417 0 -17499.741 -842.44547 44122.929 Loop time of 10.9875 on 1 procs for 1000 steps with 4000 atoms Performance: 7.864 ns/day, 3.052 hours/ns, 91.013 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 | 10.825 | 10.825 | 10.825 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030445 | 0.030445 | 0.030445 | 0.0 | 0.28 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.11445 | 0.11445 | 0.11445 | 0.0 | 1.04 Other | | 0.0172 | | | 0.16 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: 442389 ave 442389 max 442389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442389 Ave neighs/atom = 110.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903851825015, Press = -0.138583839756635 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117000 293.42701 -17651.417 0 -17499.741 -842.44547 44122.929 118000 296.42335 -17655.693 0 -17502.469 -1373.7169 44118.739 Loop time of 10.9208 on 1 procs for 1000 steps with 4000 atoms Performance: 7.912 ns/day, 3.034 hours/ns, 91.569 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 | 10.759 | 10.759 | 10.759 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030297 | 0.030297 | 0.030297 | 0.0 | 0.28 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.11436 | 0.11436 | 0.11436 | 0.0 | 1.05 Other | | 0.01696 | | | 0.16 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: 441593 ave 441593 max 441593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441593 Ave neighs/atom = 110.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903869209741, Press = 0.178904001324233 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118000 296.42335 -17655.693 0 -17502.469 -1373.7169 44118.739 119000 293.04517 -17654.019 0 -17502.541 258.49204 44089.827 Loop time of 10.8002 on 1 procs for 1000 steps with 4000 atoms Performance: 8.000 ns/day, 3.000 hours/ns, 92.590 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.641 | 10.641 | 10.641 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029946 | 0.029946 | 0.029946 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11251 | 0.11251 | 0.11251 | 0.0 | 1.04 Other | | 0.01681 | | | 0.16 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: 441295 ave 441295 max 441295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441295 Ave neighs/atom = 110.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912720850966, Press = 0.442140144903434 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 119000 293.04517 -17654.019 0 -17502.541 258.49204 44089.827 120000 299.74335 -17654.148 0 -17499.207 761.73595 44080.346 Loop time of 10.8584 on 1 procs for 1000 steps with 4000 atoms Performance: 7.957 ns/day, 3.016 hours/ns, 92.095 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 | 10.698 | 10.698 | 10.698 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030011 | 0.030011 | 0.030011 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11321 | 0.11321 | 0.11321 | 0.0 | 1.04 Other | | 0.01712 | | | 0.16 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: 441791 ave 441791 max 441791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441791 Ave neighs/atom = 110.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914668638289, Press = 0.194055854249713 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120000 299.74335 -17654.148 0 -17499.207 761.73595 44080.346 121000 294.16905 -17656.832 0 -17504.773 -1696.4845 44124.15 Loop time of 10.9842 on 1 procs for 1000 steps with 4000 atoms Performance: 7.866 ns/day, 3.051 hours/ns, 91.040 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 | 10.822 | 10.822 | 10.822 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030446 | 0.030446 | 0.030446 | 0.0 | 0.28 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.11444 | 0.11444 | 0.11444 | 0.0 | 1.04 Other | | 0.01684 | | | 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: 441783 ave 441783 max 441783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441783 Ave neighs/atom = 110.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934360595146, Press = 0.0771926712008334 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 121000 294.16905 -17656.832 0 -17504.773 -1696.4845 44124.15 122000 298.50525 -17652.616 0 -17498.315 108.71367 44097.03 Loop time of 10.8524 on 1 procs for 1000 steps with 4000 atoms Performance: 7.961 ns/day, 3.015 hours/ns, 92.145 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 | 10.693 | 10.693 | 10.693 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030184 | 0.030184 | 0.030184 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.11247 | 0.11247 | 0.11247 | 0.0 | 1.04 Other | | 0.01659 | | | 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: 441350 ave 441350 max 441350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441350 Ave neighs/atom = 110.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950267002046, Press = 0.646023513013513 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.036 | 5.036 | 5.036 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122000 298.50525 -17652.616 0 -17498.315 108.71367 44097.03 123000 292.43322 -17657.712 0 -17506.55 3229.8812 44018.643 Loop time of 10.7773 on 1 procs for 1000 steps with 4000 atoms Performance: 8.017 ns/day, 2.994 hours/ns, 92.788 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 | 10.617 | 10.617 | 10.617 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029903 | 0.029903 | 0.029903 | 0.0 | 0.28 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.11335 | 0.11335 | 0.11335 | 0.0 | 1.05 Other | | 0.01716 | | | 0.16 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: 442046 ave 442046 max 442046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 442046 Ave neighs/atom = 110.511 Neighbor list builds = 0 Dangerous builds = 0 44089.7267344886 ALL DONE Total wall time: 0:30:02