LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.93673 4.93673 4.93673 Created orthogonal box = (0 0 0) to (49.3673 49.3673 49.3673) 1 by 1 by 1 MPI processor grid Created 8000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.91118 ghost atom cutoff = 9.91118 binsize = 4.95559, 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) = 11.12 | 11.12 | 11.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 333.15 -78903.154 0 -78558.693 3058.0745 120314.31 1000 366.62563 -192886.61 0 -192507.54 433.71083 60609.714 Loop time of 57.2501 on 1 procs for 1000 steps with 8000 atoms Performance: 1.509 ns/day, 15.903 hours/ns, 17.467 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.215 | 51.215 | 51.215 | 0.0 | 89.46 Neigh | 5.2647 | 5.2647 | 5.2647 | 0.0 | 9.20 Comm | 0.19161 | 0.19161 | 0.19161 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.48927 | 0.48927 | 0.48927 | 0.0 | 0.85 Other | | 0.08948 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19234 ave 19234 max 19234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.71192e+06 ave 2.71192e+06 max 2.71192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2711922 Ave neighs/atom = 338.99 Neighbor list builds = 37 Dangerous builds = 16 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) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 366.62563 -192886.61 0 -192507.54 433.71083 60609.714 2000 323.62498 -193520.73 0 -193186.12 70.568329 60465.946 Loop time of 58.9153 on 1 procs for 1000 steps with 8000 atoms Performance: 1.467 ns/day, 16.365 hours/ns, 16.974 timesteps/s 45.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.122 | 57.122 | 57.122 | 0.0 | 96.96 Neigh | 1.1301 | 1.1301 | 1.1301 | 0.0 | 1.92 Comm | 0.17366 | 0.17366 | 0.17366 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42451 | 0.42451 | 0.42451 | 0.0 | 0.72 Other | | 0.06475 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19274 ave 19274 max 19274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72032e+06 ave 2.72032e+06 max 2.72032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2720320 Ave neighs/atom = 340.04 Neighbor list builds = 7 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) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 323.62498 -193520.73 0 -193186.12 70.568329 60465.946 3000 315.12324 -193655.69 0 -193329.87 -1184.0103 60440.679 Loop time of 63.539 on 1 procs for 1000 steps with 8000 atoms Performance: 1.360 ns/day, 17.650 hours/ns, 15.738 timesteps/s 40.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.815 | 61.815 | 61.815 | 0.0 | 97.29 Neigh | 0.89516 | 0.89516 | 0.89516 | 0.0 | 1.41 Comm | 0.17092 | 0.17092 | 0.17092 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.53983 | 0.53983 | 0.53983 | 0.0 | 0.85 Other | | 0.1179 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19234 ave 19234 max 19234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72028e+06 ave 2.72028e+06 max 2.72028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2720278 Ave neighs/atom = 340.035 Neighbor list builds = 5 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) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 315.12324 -193655.69 0 -193329.87 -1184.0103 60440.679 4000 361.74272 -193659.12 0 -193285.09 638.76746 60436.64 Loop time of 53.2261 on 1 procs for 1000 steps with 8000 atoms Performance: 1.623 ns/day, 14.785 hours/ns, 18.788 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.201 | 52.201 | 52.201 | 0.0 | 98.07 Neigh | 0.39246 | 0.39246 | 0.39246 | 0.0 | 0.74 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.4148 | 0.4148 | 0.4148 | 0.0 | 0.78 Other | | 0.05273 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19257 ave 19257 max 19257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72113e+06 ave 2.72113e+06 max 2.72113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721131 Ave neighs/atom = 340.141 Neighbor list builds = 3 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) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 361.74272 -193659.12 0 -193285.09 638.76746 60436.64 5000 309.13156 -193727.36 0 -193407.73 921.1626 60420.22 Loop time of 40.4543 on 1 procs for 1000 steps with 8000 atoms Performance: 2.136 ns/day, 11.237 hours/ns, 24.719 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.958 | 39.958 | 39.958 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32903 | 0.32903 | 0.32903 | 0.0 | 0.81 Other | | 0.0395 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19246 ave 19246 max 19246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.721e+06 ave 2.721e+06 max 2.721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2720998 Ave neighs/atom = 340.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 309.880081608947, Press = 1.11725064875503 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 309.13156 -193727.36 0 -193407.73 921.1626 60420.22 6000 346.48694 -193690.76 0 -193332.51 -1137.3357 60430.06 Loop time of 48.9294 on 1 procs for 1000 steps with 8000 atoms Performance: 1.766 ns/day, 13.592 hours/ns, 20.438 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 | 47.987 | 47.987 | 47.987 | 0.0 | 98.07 Neigh | 0.2443 | 0.2443 | 0.2443 | 0.0 | 0.50 Comm | 0.17555 | 0.17555 | 0.17555 | 0.0 | 0.36 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.46418 | 0.46418 | 0.46418 | 0.0 | 0.95 Other | | 0.05827 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19257 ave 19257 max 19257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72194e+06 ave 2.72194e+06 max 2.72194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721943 Ave neighs/atom = 340.243 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 332.634529849671, Press = -17.8059030174601 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 346.48694 -193690.76 0 -193332.51 -1137.3357 60430.06 7000 322.19296 -193714.19 0 -193381.06 59.998838 60422.572 Loop time of 51.6945 on 1 procs for 1000 steps with 8000 atoms Performance: 1.671 ns/day, 14.360 hours/ns, 19.344 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.987 | 50.987 | 50.987 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1772 | 0.1772 | 0.1772 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.4737 | 0.4737 | 0.4737 | 0.0 | 0.92 Other | | 0.05698 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19247 ave 19247 max 19247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72126e+06 ave 2.72126e+06 max 2.72126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721256 Ave neighs/atom = 340.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.391923412574, Press = -3.92703728891356 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 322.19296 -193714.19 0 -193381.06 59.998838 60422.572 8000 328.84907 -193714.99 0 -193374.97 655.59211 60421.743 Loop time of 70.3245 on 1 procs for 1000 steps with 8000 atoms Performance: 1.229 ns/day, 19.535 hours/ns, 14.220 timesteps/s 38.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.382 | 69.382 | 69.382 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24917 | 0.24917 | 0.24917 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.64975 | 0.64975 | 0.64975 | 0.0 | 0.92 Other | | 0.04308 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19265 ave 19265 max 19265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72154e+06 ave 2.72154e+06 max 2.72154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 To Total # of neighbors = 2722892 Ave neighs/atom = 340.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.348149677444, Press = -0.404855063933584 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 299.39685 -193757.13 0 -193447.56 -2099.4502 60407.682 9000 325.54937 -193734.55 0 -193397.94 -2429.9699 60414.842 Loop time of 65.0943 on 1 procs for 1000 steps with 8000 atoms Performance: 1.327 ns/day, 18.082 hours/ns, 15.362 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.333 | 64.333 | 64.333 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18441 | 0.18441 | 0.18441 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50223 | 0.50223 | 0.50223 | 0.0 | 0.77 Other | | 0.07464 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19242 ave 19242 max 19242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.7232e+06 ave 2.7232e+06 max 2.7232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723196 Ave neighs/atom = 340.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394836481606, Press = 0.871032542109101 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 325.54937 -193734.55 0 -193397.94 -2429.9699 60414.842 10000 307.93523 -193754.68 0 -193436.29 -296.88533 60408.112 Loop time of 68.0941 on 1 procs for 1000 steps with 8000 atoms Performance: 1.269 ns/day, 18.915 hours/ns, 14.686 timesteps/s 40.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.261 | 67.261 | 67.261 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21781 | 0.21781 | 0.21781 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.53705 | 0.53705 | 0.53705 | 0.0 | 0.79 Other | | 0.07777 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19249 ave 19249 max 19249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72281e+06 ave 2.72281e+06 max 2.72281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722812 Ave neighs/atom = 340.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.05710218717, Press = -0.611769787976704 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 307.93523 -193754.68 0 -193436.29 -296.88533 60408.112 11000 316.97059 -193748.32 0 -193420.58 2676.7777 60404.224 Loop time of 61.9679 on 1 procs for 1000 steps with 8000 atoms Performance: 1.394 ns/day, 17.213 hours/ns, 16.137 timesteps/s 42.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.966 | 60.966 | 60.966 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22716 | 0.22716 | 0.22716 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-0 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.63123 | 0.63123 | 0.63123 | 0.0 | 1.02 Other | | 0.08066 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19246 ave 19246 max 19246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72197e+06 ave 2.72197e+06 max 2.72197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2721966 Ave neighs/atom = 340.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875261405662, Press = -2.31291113780217 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 349.01691 -193709.9 0 -193349.03 2742.0794 60420.209 12000 320.78781 -193732.06 0 -193400.39 -138.45971 60419.067 Loop time of 60.9239 on 1 procs for 1000 steps with 8000 atoms Performance: 1.418 ns/day, 16.923 hours/ns, 16.414 timesteps/s 47.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.945 | 59.945 | 59.945 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20474 | 0.20474 | 0.20474 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.6119 | 0.6119 | 0.6119 | 0.0 | 1.00 Other | | 0.1618 | | | 0.27 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19268 ave 19268 max 19268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72202e+06 ave 2.72202e+06 max 2.72202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722021 Ave neighs/atom = 340.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.745372094547, Press = -2.17327256877702 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 320.78781 -193732.06 0 -193400.39 -138.45971 60419.067 13000 338.64851 -193721.53 0 -193371.39 -2532.7875 60424.733 Loop time of 52.9721 on 1 procs for 1000 steps with 8000 atoms Performance: 1.631 ns/day, 14.714 hours/ns, 18.878 timesteps/s 52.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.146 | 52.146 | 52.146 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2364 | 0.2364 | 0.2364 | 0.0 | 0.45 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.52063 | 0.52063 | 0.52063 | 0.0 | 0.98 Other | | 0.06938 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19268 ave 19268 max 19268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72222e+06 ave 2.72222e+06 max 2.72222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2722215 Ave neighs/atom = 340.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.065871748726, Press = -1.96631453005739 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 338.64851 -193721.53 0 -193371.39 -2532.7875 60424.733 14000 336.08032 -193719.91 0 -193372.42 -3314.4314 60425.648 Loop time of 47.7874 on 1 procs for 1000 steps with 8000 atoms Performance: 1.808 ns/day, 13.274 hours/ns, 20.926 timesteps/s 55.7% CPU use with 1 MPI tasks x no Ono OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.667 | 48.667 | 48.667 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13773 | 0.13773 | 0.13773 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42293 | 0.42293 | 0.42293 | 0.0 | 0.86 Other | | 0.05542 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19279 ave 19279 max 19279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72403e+06 ave 2.72403e+06 max 2.72403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724034 Ave neighs/atom = 340.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.330326988451, Press = -1.3146119813059 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 253.35032 -193885.31 0 -193623.36 805.3614 60386.075 15000 256.68871 -193884.16 0 -193618.75 -3643.7768 60392.989 Loop time of 47.2599 on 1 procs for 1000 steps with 8000 atoms Performance: 1.828 ns/day, 13.128 hours/ns, 21.160 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.527 | 46.527 | 46.527 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19288 | 0.19288 | 0.19288 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.46764 | 0.46764 | 0.46764 | 0.0 | 0.99 Other | | 0.07248 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19280 ave 19280 max 19280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72379e+06 ave 2.72379e+06 max 2.72379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723786 Ave neighs/atom = 340.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16502065973, Press = 1.13511281520728 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 256.68871 -193884.16 0 -193618.75 -3643.7768 60392.989 16000 246.72606 -193893.78 0 -193638.68 -893.96257 60385.39 Loop time of 40.3905 on 1 procs for 1000 steps with 8000 atoms Performance: 2.139 ns/day, 11.220 hours/ns, 24.758 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.825 | 39.825 | 39.825 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13879 | 0.13879 | 0.13879 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35717 | 0.35717 | 0.35717 | 0.0 | 0.88 Other | | 0.06992 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19263 ave 19263 max 19263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72348e+06 ave 2.72348e+06 max 2.72348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723476 Ave neighs/atom = 340.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.264397838928, Press = 0.471017361055732 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 246.72606 -193893.78 0 -193638.68 -893.96257 60385.39 17000 259.09477 -193877.68 0 -193609.78 -3648.9379 60393.867 Loop time of 48.4463 on 1 procs for 1000 steps with 8000 atoms Performance: 1.783 ns/day, 13.457 hours/ns, 20.641 timesteps/s 58.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.831 | 47.831 | 47.831 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1436 | 0.1436 | 0.1436 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43102 | 0.43102 | 0.43102 | 0.0 | 0.89 Other | | 0.04058 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19264 ave 19264 max 19264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72385e+06 ave 2.72385e+06 max 2.72385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723850 Ave neighs/atom = 340.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.220905737509, Press = -1.58750204132823 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 259.09477 -193877.68 0 -193609.78 -3648.9379 60393.867 18000 244.99383 -193891.92 0 -193638.61 -6832.6115 60394.715 Loop time of 56.2344 on 1 procs for 1000 steps with 8000 atoms Performance: 1.536 ns/day, 15.621 hours/ns, 17.783 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 | 55.349 | 55.349 | 55.349 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22289 | 0.22289 | 0.22289 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.55754 | 0.55754 | 0.55754 | 0.0 | 0.99 Other | | 0.1049 | | | 0.19 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19283 ave 19283 max 19283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72383e+06 ave 2.72383e+06 max 2.72383e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723832 Ave neighs/atom = 340.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187059867875, Press = -2.21719829215031 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 244.99383 -193891.92 0 -193638.61 -6832.6115 60394.715 19000 254.352 -193881.39 0 -193618.4 -5288.2102 60395.369 Loop time of 51.5968 on 1 procs for 1000 steps with 8000 atoms Performance: 1.675 ns/day, 14.332 hours/ns, 19.381 timesteps/s 60.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.874 | 50.874 | 50.874 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.51334 | 0.51334 | 0.51334 | 0.0 | 0.99 Other | | 0.05882 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19266 ave 19266 max 19266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72353e+06 ave 2.72353e+06 max 2.72353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723531 Ave neighs/atom = 340.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.255951362454, Press = -2.24500920091965 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 254.352 -193881.39 0 -193618.4 -5288.2102 60395.369 20000 251.43582 -193884.86 0 -193624.89 -873.27006 60389.073 Loop time of 44.8984 on 1 procs for 1000 steps with 8000 atoms Performance: 1.924 ns/day, 12.472 hours/ns, 22.272 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.158 | 44.158 | 44.158 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21773 | 0.21773 | 0.21773 | 0.0 | 0.48 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.40937 | 0.40937 | 0.40937 | 0.0 | 0.91 Other | | 0.1135 | | | 0.25 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19263 ave 19263 max 19263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72371e+06 ave 2.72371e+06 max 2.72371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723707 Ave neighs/atom = 340.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160128628008, Press = -2.15194629534562 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 251.43582 -193884.86 0 -193624.89 -873.27006 60389.073 21000 248.36689 -193890.19 0 -193633.39 -7172.734 60397.51 Loop time of 37.8286 on 1 procs for 1000 steps with 8000 atoms Performance: 2.284 ns/day, 10.508 hours/ns, 26.435 timesteps/s 68.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.242 | 37.242 | 37.242 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35726 | 0.35726 | 0.35726 | 0.0 | 0.94 Other | | 0.06569 | | | 0.17 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19269 ave 19269 max 19269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72385e+06 ave 2.72385e+06 max 2.72385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723847 Ave neighs/atom = 340.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.236295087656, Press = -0.363009768410848 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 248.36689 -193890.19 0 -193633.39 -7172.734 60397.51 22000 261.61716 -193883.07 0 -193612.58 -5930.0632 60395.899 Loop time of 38.0161 on 1 procs for 1000 steps with 8000 atoms Performance: 2.273 ns/day, 10.560 hours/ns, 26.305 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.36 | 37.36 | 37.36 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17504 | 0.17504 | 0.17504 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42221 | 0.42221 | 0.42221 | 0.0 | 1.11 Other | | 0.05921 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19270 ave 19270 max 19270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72348e+06 ave 2.72348e+06 max 2.72348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723485 Ave neighs/atom = 340.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.184131614851, Press = -2.97063411330879 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 261.61716 -193883.07 0 -193612.58 -5930.0632 60395.899 23000 246.73892 -193894.47 0 -193639.35 -2729.5226 60388.954 Loop time of 39.1524 on 1 procs for 1000 steps with 8000 atoms Performance: 2.207 ns/day, 10.876 hours/ns, 25.541 timesteps/s 69.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.563 | 38.563 | 38.563 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.38188 | 0.38188 | 0.38188 | 0.0 | 0.98 Other | | 0.05198 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19272 ave 19272 max 19272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72381e+06 ave 2.72381e+06 max 2.72381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723814 Ave neighs/atom = 340.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.191356514692, Press = -1.63034132407774 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 246.73892 -193894.47 0 -193639.35 -2729.5226 60388.954 24000 257.28025 -193880.92 0 -193614.9 4261.8668 60382.037 Loop time of 44.0038 on 1 procs for 1000 steps with 8000 atoms Performance: 1.963 ns/day, 12.223 hours/ns, 22.725 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.307 | 43.307 | 43.307 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18283 | 0.18283 | 0.18283 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.44674 | 0.44674 | 0.44674 | 0.0 | 1.02 Other | | 0.06758 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19273 ave 19273 max 19273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72359e+06 ave 2.72359e+06 max 2.72359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723592 Ave neighs/atom = 340.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.217979459773, Press = -2.25927138072777 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 257.28025 -193880.92 0 -193614.9 4261.8668 60382.037 25000 250.77062 -193888.9 0 -193629.62 10295.826 60371.724 Loop time of 34.7666 on 1 procs for 1000 steps with 8000 atoms Performance: 2.485 ns/day, 9.657 hours/ns, 28.763 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.991 | 33.991 | 33.991 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14858 | 0.14858 | 0.14858 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57257 | 0.57257 | 0.57257 | 0.0 | 1.65 Other | | 0.05391 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19280 ave 19280 max 19280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72437e+06 ave 2.72437e+06 max 2.72437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724368 Ave neighs/atom = 340.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162371080104, Press = 0.358760464142385 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 250.77062 -193888.9 0 -193629.62 10295.826 60371.724 26000 250.24938 -193887.34 0 -193628.59 8201.8222 60374.723 Loop time of 34.781 on 1 procs for 1000 steps with 8000 atoms Performance: 2.484 ns/day, 9.661 hours/ns, 28.751 timesteps/s 76.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.304 | 34.304 | 34.304 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33232 | 0.33232 | 0.33232 | 0.0 | 0.96 Other | | 0.04025 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19288 ave 19288 max 19288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72469e+06 ave 2.72469e+06 max 2.72469e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724688 Ave neighs/atom = 340.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.219761545811, Press = 0.737385951029812 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 250.24938 -193887.34 0 -193628.59 8201.8222 60374.723 27000 258.31178 -193883.55 0 -193616.47 3474.3658 60382.228 Loop time of 33.5087 on 1 procs for 1000 steps with 8000 atoms Performance: 2.578 ns/day, 9.308 hours/ns, 29.843 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 | 33.001 | 33.001 | 33.001 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13114 | 0.13114 | 0.13114 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32313 | 0.32313 | 0.32313 | 0.0 | 0.96 Other | | 0.05355 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19266 ave 19266 max 19266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72454e+06 ave 2.72454e+06 max 2.72454e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724540 Ave neighs/atom = 340.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169600581788, Press = 1.29934961795334 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 258.31178 -193883.55 0 -193616.47 3474.3658 60382.228 28000 246.66779 -193892.92 0 -193637.88 -387.13197 60386.313 Loop time of 39.4749 on 1 procs for 1000 steps with 8000 atoms Performance: 2.189 ns/day, 10.965 hours/ns, 25.333 timesteps/s 66.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.977 | 38.977 | 38.977 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096228 | 0.096228 | 0.096228 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35299 | 0.35299 | 0.35299 | 0.0 | 0.89 Other | | 0.04866 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19275 ave 19275 max 19275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72427e+06 ave 2.72427e+06 max 2.72427e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724268 Ave neighs/atom = 340.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.193372452493, Press = -0.317055262262994 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 246.66779 -193892.92 0 -193637.88 -387.13197 60386.313 29000 257.99713 -193880.04 0 -193613.28 -5724.5315 60396.393 Loop time of 52.5186 on 1 procs for 1000 steps with 8000 atoms Performance: 1.645 ns/day, 14.589 hours/ns, 19.041 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.836 | 51.836 | 51.836 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23082 | 0.23082 | 0.23082 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36513 | 0.36513 | 0.36513 | 0.0 | 0.70 Other | | 0.08619 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19274 ave 19274 max 19274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72406e+06 ave 2.72406e+06 max 2.72406e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724062 Ave neighs/atom = 340.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.194575364163, Press = -1.12435777011646 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 257.99713 -193880.04 0 -193613.28 -5724.5315 60396.393 30000 246.91251 -193888.71 0 -193633.42 -9803.7533 60400.273 Loop time of 56.4534 on 1 procs for 1000 steps with 8000 atoms Performance: 1.530 ns/day, 15.682 hours/ns, 17.714 timesteps/s 46.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.472 | 55.472 | 55.472 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.211 | 0.211 | 0.211 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.62589 | 0.62589 | 0.62589 | 0.0 | 1.11 Other | | 0.1442 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19254 ave 19254 max 19254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72361e+06 ave 2.72361e+06 max 2.72361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723614 Ave neighs/atom = 340.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.167527064864, Press = -2.84860929451798 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 246.91251 -193888.71 0 -193633.42 -9803.7533 60400.273 31000 253.33304 -193885.63 0 -193623.69 -277.70099 60387.501 Loop time of 58.7786 on 1 procs for 1000 steps with 8000 atoms Performance: 1.470 ns/day, 16.327 hours/ns, 17.013 timesteps/s 45.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.075 | 58.075 | 58.075 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19113 | 0.19113 | 0.19113 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.42798 | 0.42798 | 0.42798 | 0.0 | 0.73 Other | | 0.08455 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19259 ave 19259 max 19259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72323e+06 ave 2.72323e+06 max 2.72323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723229 Ave neighs/atom = 340.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.206149921986, Press = -1.75990565270651 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 253.33304 -193885.63 0 -193623.69 -277.70099 60387.501 32000 254.91568 -193884.37 0 -193620.8 7813.6583 60376.438 Loop time of 51.0399 on 1 procs for 1000 steps with 8000 atoms Performance: 1.693 ns/day, 14.178 hours/ns, 19.593 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 | 50.319 | 50.319 | 50.319 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19519 | 0.19519 | 0.19519 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45047 | 0.45047 | 0.45047 | 0.0 | 0.88 Other | | 0.07488 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19266 ave 19266 max 19266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72375e+06 ave 2.72375e+06 max 2.72375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723748 Ave neighs/atom = 340.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.16318703628, Press = -0.453828984067912 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 254.91568 -193884.37 0 -193620.8 7813.6583 60376.438 33000 247.73069 -193891.36 0 -193635.22 -2921.3741 60389.404 Loop time of 50.9643 on 1 procs for 1000 steps with 8000 atoms Performance: 1.695 ns/day, 14.157 hours/ns, 19.622 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 | 50.284 | 50.284 | 50.284 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46788 | 0.46788 | 0.46788 | 0.0 | 0.92 Other | | 0.04642 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19261 ave 19261 max 19261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72453e+06 ave 2.72453e+06 max 2.72453e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724528 Ave neighs/atom = 340.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.192913062574, Press = -0.25243908750797 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 247.73069 -193891.36 0 -193635.22 -2921.3741 60389.404 34000 262.52822 -193885.14 0 -193613.7 -7508.8745 60398.981 Loop time of 50.927 on 1 procs for 1000 steps with 8000 atoms Performance: 1.697 ns/day, 14.146 hours/ns, 19.636 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 | 50.298 | 50.298 | 50.298 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4511 | 0.4511 | 0.4511 | 0.0 | 0.89 Other | | 0.04979 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19249 ave 19249 max 19249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72386e+06 ave 2.72386e+06 max 2.72386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723863 Ave neighs/atom = 340.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180574437278, Press = -1.40625919463243 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 262.52822 -193885.14 0 -193613.7 -7508.8745 60398.981 35000 247.54747 -193891.5 0 -193635.54 2881.8461 60381.963 Loop time of 50.9108 on 1 procs for 1000 steps with 8000 atoms Performance: 1.697 ns/day, 14.142 hours/ns, 19.642 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 | 50.286 | 50.286 | 50.286 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21075 | 0.21075 | 0.21075 | 0.0 | 0.41 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.37587 | 0.37587 | 0.37587 | 0.0 | 0.74 Other | | 0.03812 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19270 ave 19270 max 19270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72344e+06 ave 2.72344e+06 max 2.72344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2723441 Ave neighs/atom = 340.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.169594996847, Press = -1.41236643575589 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 247.54747 -193891.5 0 -193635.54 2881.8461 60381.963 36000 255.62683 -193884.26 0 -193619.96 278.78255 60386.758 Loop time of 51.0698 on 1 procs for 1000 steps with 8000 atoms Performance: 1.692 ns/day, 14.186 hours/ns, 19.581 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.338 | 50.338 | 50.338 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19858 | 0.19858 | 0.19858 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.48219 | 0.48219 | 0.48219 | 0.0 | 0.94 Other | | 0.05078 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19285 ave 19285 max 19285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.7241e+06 ave 2.7241e+06 max 2.7241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724099 Ave neighs/atom = 340.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.193888729004, Press = -1.59733446303921 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 255.62683 -193884.26 0 -193619.96 278.78255 60386.758 37000 254.10721 -193887.64 0 -193624.91 3565.6995 60381.003 Loop time of 51.0958 on 1 procs for 1000 steps with 8000 atoms Performance: 1.691 ns/day, 14.193 hours/ns, 19.571 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.382 | 50.382 | 50.382 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19828 | 0.19828 | 0.19828 | 0.0 | 0.39 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.44211 | 0.44211 | 0.44211 | 0.0 | 0.87 Other | | 0.07298 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19278 ave 19278 max 19278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72401e+06 ave 2.72401e+06 max 2.72401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724009 Ave neighs/atom = 340.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160892548159, Press = -1.99392669378599 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 254.10721 -193887.64 0 -193624.91 3565.6995 60381.003 38000 248.64324 -193888.96 0 -193631.87 11708.478 60369.061 Loop time of 51.1961 on 1 procs for 1000 steps with 8000 atoms Performance: 1.688 ns/day, 14.221 hours/ns, 19.533 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.485 | 50.485 | 50.485 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13723 | 0.13723 | 0.13723 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52343 | 0.52343 | 0.52343 | 0.0 | 1.02 Other | | 0.05065 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19262 ave 19262 max 19262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.72403e+06 ave 2.72403e+06 max 2.72403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2724033 Ave neighs/atom = 340.504 Neighbor list builds = 0 Dangerous builds = 0 60386.7236935293 ALL DONE Total wall time: 0:31:55