LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 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 = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, 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) = 4.655 | 4.655 | 4.655 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -431.98687 0 -280.45431 895.68396 180705.1 1000 275.30106 -266.29001 0 -123.98377 1202.3065 242081.91 Loop time of 40.7863 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.330 hours/ns, 24.518 timesteps/s 50.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.147 | 40.147 | 40.147 | 0.0 | 98.43 Neigh | 0.32458 | 0.32458 | 0.32458 | 0.0 | 0.80 Comm | 0.086602 | 0.086602 | 0.086602 | 0.0 | 0.21 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.20993 | 0.20993 | 0.20993 | 0.0 | 0.51 Other | | 0.01868 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6411 ave 6411 max 6411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283922 ave 283922 max 283922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283922 Ave neighs/atom = 70.9805 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.658 | 4.658 | 4.658 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 275.30106 -266.29001 0 -123.98377 1202.3065 242081.91 2000 292.84805 -200.55229 0 -49.175825 602.08427 312387.82 Loop time of 31.2909 on 1 procs for 1000 steps with 4000 atoms Performance: 2.761 ns/day, 8.692 hours/ns, 31.958 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 | 30.714 | 30.714 | 30.714 | 0.0 | 98.16 Neigh | 0.25845 | 0.25845 | 0.25845 | 0.0 | 0.83 Comm | 0.031001 | 0.031001 | 0.031001 | 0.0 | 0.10 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.23112 | 0.23112 | 0.23112 | 0.0 | 0.74 Other | | 0.05649 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5917 ave 5917 max 5917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 215380 ave 215380 max 215380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215380 Ave neighs/atom = 53.845 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.661 | 4.661 | 4.661 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 292.84805 -200.55229 0 -49.175825 602.08427 312387.82 3000 294.5257 -166.58727 0 -14.343598 349.87844 375490.03 Loop time of 25.1996 on 1 procs for 1000 steps with 4000 atoms Performance: 3.429 ns/day, 7.000 hours/ns, 39.683 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 | 24.726 | 24.726 | 24.726 | 0.0 | 98.12 Neigh | 0.2007 | 0.2007 | 0.2007 | 0.0 | 0.80 Comm | 0.039114 | 0.039114 | 0.039114 | 0.0 | 0.16 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.20354 | 0.20354 | 0.20354 | 0.0 | 0.81 Other | | 0.03053 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5549 ave 5549 max 5549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 178438 ave 178438 max 178438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178438 Ave neighs/atom = 44.6095 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 294.5257 -166.58727 0 -14.343598 349.87844 375490.03 4000 300.952 -141.57769 0 13.987802 278.10243 440481.92 Loop time of 21.5219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.015 ns/day, 5.978 hours/ns, 46.464 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 | 21.097 | 21.097 | 21.097 | 0.0 | 98.03 Neigh | 0.16727 | 0.16727 | 0.16727 | 0.0 | 0.78 Comm | 0.025868 | 0.025868 | 0.025868 | 0.0 | 0.12 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.21664 | 0.21664 | 0.21664 | 0.0 | 1.01 Other | | 0.01512 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5180 ave 5180 max 5180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 150123 ave 150123 max 150123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150123 Ave neighs/atom = 37.5307 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.664 | 4.664 | 4.664 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 300.952 -141.57769 0 13.987802 278.10243 440481.92 5000 290.8273 -121.95222 0 28.379701 233.45966 511305.71 Loop time of 18.2729 on 1 procs for 1000 steps with 4000 atoms Performance: 4.728 ns/day, 5.076 hours/ns, 54.726 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 | 17.748 | 17.748 | 17.748 | 0.0 | 97.13 Neigh | 0.2211 | 0.2211 | 0.2211 | 0.0 | 1.21 Comm | 0.036477 | 0.036477 | 0.036477 | 0.0 | 0.20 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.22303 | 0.22303 | 0.22303 | 0.0 | 1.22 Other | | 0.04442 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128650 ave 128650 max 128650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128650 Ave neighs/atom = 32.1625 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 293.488702693363, Press = 227.721200306146 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 290.8273 -121.95222 0 28.379701 233.45966 511305.71 6000 249.52918 -123.13578 0 5.8486793 128.72668 529187.67 Loop time of 17.1687 on 1 procs for 1000 steps with 4000 atoms Performance: 5.032 ns/day, 4.769 hours/ns, 58.245 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.602 | 16.602 | 16.602 | 0.0 | 96.70 Neigh | 0.14829 | 0.14829 | 0.14829 | 0.0 | 0.86 Comm | 0.090302 | 0.090302 | 0.090302 | 0.0 | 0.53 Output | 0.027821 | 0.027821 | 0.027821 | 0.0 | 0.16 Modify | 0.26628 | 0.26628 | 0.26628 | 0.0 | 1.55 Other | | 0.03414 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4744 ave 4744 max 4744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124191 ave 124191 max 124191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124191 Ave neighs/atom = 31.0478 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.405132728052, Press = 149.0949540019 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.668 | 4.668 | 4.668 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 249.52918 -123.13578 0 5.8486793 128.72668 529187.67 7000 254.01089 -109.01457 0 22.286534 124.12543 603691.24 Loop time of 16.1032 on 1 procs for 1000 steps with 4000 atoms Performance: 5.365 ns/day, 4.473 hours/ns, 62.099 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.237 | 15.237 | 15.237 | 0.0 | 94.62 Neigh | 0.19437 | 0.19437 | 0.19437 | 0.0 | 1.21 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.63 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.49007 | 0.49007 | 0.49007 | 0.0 | 3.04 Other | | 0.08082 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109353 ave 109353 max 109353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 109353 Ave neighs/atom = 27.3382 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.1265876509, Press = 142.643393621567 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 254.01089 -109.01457 0 22.286534 124.12543 603691.24 8000 255.93706 -97.381127 0 34.915639 120.20258 689410.08 Loop time of 13.9271 on 1 procs for 1000 steps with 4000 atoms Performance: 6.204 ns/day, 3.869 hours/ns, 71.802 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.469 | 13.469 | 13.469 | 0.0 | 96.71 Neigh | 0.11119 | 0.11119 | 0.11119 | 0.0 | 0.80 Comm | 0.037449 | 0.037449 | 0.037449 | 0.0 | 0.27 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.26168 | 0.26168 | 0.26168 | 0.0 | 1.88 Other | | 0.04791 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4199 ave 4199 max 4199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 95789 ave 95789 max 95789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95789 Ave neighs/atom = 23.9473 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 253.120447005542, Press = 136.333936465403 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 255.93706 -97.381127 0 34.915639 120.20258 689410.08 9000 249.71052 -86.776029 0 42.302163 104.21549 790784.92 Loop time of 12.4555 on 1 procs for 1000 steps with 4000 atoms Performance: 6.937 ns/day, 3.460 hours/ns, 80.286 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.004 | 12.004 | 12.004 | 0.0 | 96.38 Neigh | 0.15051 | 0.15051 | 0.15051 | 0.0 | 1.21 Comm | 0.033513 | 0.033513 | 0.033513 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25172 | 0.25172 | 0.25172 | 0.0 | 2.02 Other | | 0.0155 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83518 ave 83518 max 83518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83518 Ave neighs/atom = 20.8795 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.16050010715, Press = 130.668564249247 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.677 | 4.677 | 4.677 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 249.71052 -86.776029 0 42.302163 104.21549 790784.92 10000 252.73732 -77.811425 0 52.831356 99.398588 909967.78 Loop time of 10.2261 on 1 procs for 1000 steps with 4000 atoms Performance: 8.449 ns/day, 2.841 hours/ns, 97.789 timesteps/s 52.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7219 | 9.7219 | 9.7219 | 0.0 | 95.07 Neigh | 0.1863 | 0.1863 | 0.1863 | 0.0 | 1.82 Comm | 0.032011 | 0.032011 | 0.032011 | 0.0 | 0.31 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.2224 | 0.2224 | 0.2224 | 0.0 | 2.17 Other | | 0.06348 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3748 ave 3748 max 3748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73433 ave 73433 max 73433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73433 Ave neighs/atom = 18.3583 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 253.063226716773, Press = 125.390846545922 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.683 | 4.683 | 4.683 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 252.73732 -77.811425 0 52.831356 99.398588 909967.78 11000 254.50983 -68.710015 0 62.848997 89.76125 1050050.5 Loop time of 9.27817 on 1 procs for 1000 steps with 4000 atoms Performance: 9.312 ns/day, 2.577 hours/ns, 107.780 timesteps/s 52.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.854 | 8.854 | 8.854 | 0.0 | 95.43 Neigh | 0.15148 | 0.15148 | 0.15148 | 0.0 | 1.63 Comm | 0.019181 | 0.019181 | 0.019181 | 0.0 | 0.21 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19561 | 0.19561 | 0.19561 | 0.0 | 2.11 Other | | 0.05785 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3538 ave 3538 max 3538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63773 ave 63773 max 63773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63773 Ave neighs/atom = 15.9433 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 253.018310568472, Press = 120.287045948318 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.688 | 4.688 | 4.688 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 254.50983 -68.710015 0 62.848997 89.76125 1050050.5 12000 253.64317 -60.993863 0 70.117164 78.938379 1218702.6 Loop time of 8.5057 on 1 procs for 1000 steps with 4000 atoms Performance: 10.158 ns/day, 2.363 hours/ns, 117.568 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 | 7.9887 | 7.9887 | 7.9887 | 0.0 | 93.92 Neigh | 0.25896 | 0.25896 | 0.25896 | 0.0 | 3.04 Comm | 0.017648 | 0.017648 | 0.017648 | 0.0 | 0.21 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.21173 | 0.21173 | 0.21173 | 0.0 | 2.49 Other | | 0.02867 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3324 ave 3324 max 3324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55470 ave 55470 max 55470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55470 Ave neighs/atom = 13.8675 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.062912577871, Press = 115.599101807016 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.688 | 4.688 | 4.688 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 253.64317 -60.993863 0 70.117164 78.938379 1218702.6 13000 256.27662 -53.328671 0 79.143613 70.493828 1410779.3 Loop time of 7.60506 on 1 procs for 1000 steps with 4000 atoms Performance: 11.361 ns/day, 2.113 hours/ns, 131.491 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 | 7.1215 | 7.1215 | 7.1215 | 0.0 | 93.64 Neigh | 0.13004 | 0.13004 | 0.13004 | 0.0 | 1.71 Comm | 0.033846 | 0.033846 | 0.033846 | 0.0 | 0.45 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.30423 | 0.30423 | 0.30423 | 0.0 | 4.00 Other | | 0.0154 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3150 ave 3150 max 3150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48028 ave 48028 max 48028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48028 Ave neighs/atom = 12.007 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 252.997498477852, Press = 110.484370088713 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.695 | 4.695 | 4.695 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 256.27662 -53.328671 0 79.143613 70.493828 1410779.3 14000 254.87936 -46.211036 0 85.538991 68.331309 1640906.1 Loop time of 6.82075 on 1 procs for 1000 steps with 4000 atoms Performance: 12.667 ns/day, 1.895 hours/ns, 146.611 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 | 6.504 | 6.504 | 6.504 | 0.0 | 95.36 Neigh | 0.088733 | 0.088733 | 0.088733 | 0.0 | 1.30 Comm | 0.01686 | 0.01686 | 0.01686 | 0.0 | 0.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18002 | 0.18002 | 0.18002 | 0.0 | 2.64 Other | | 0.03117 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999 ave 2999 max 2999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41520 ave 41520 max 41520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41520 Ave neighs/atom = 10.38 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.029968042833, Press = 105.799605256551 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.702 | 4.702 | 4.702 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 254.87936 -46.211036 0 85.538991 68.331309 1640906.1 15000 249.08217 -40.839735 0 87.91366 54.593037 1914751.5 Loop time of 5.85409 on 1 procs for 1000 steps with 4000 atoms Performance: 14.759 ns/day, 1.626 hours/ns, 170.821 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 | 5.3718 | 5.3718 | 5.3718 | 0.0 | 91.76 Neigh | 0.16216 | 0.16216 | 0.16216 | 0.0 | 2.77 Comm | 0.014227 | 0.014227 | 0.014227 | 0.0 | 0.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.26804 | 0.26804 | 0.26804 | 0.0 | 4.58 Other | | 0.03788 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35990 ave 35990 max 35990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35990 Ave neighs/atom = 8.9975 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.048489280416, Press = 101.351379893661 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.709 | 4.709 | 4.709 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 249.08217 -40.839735 0 87.91366 54.593037 1914751.5 16000 249.598 -35.045304 0 93.974726 50.553502 2237809.5 Loop time of 5.00454 on 1 procs for 1000 steps with 4000 atoms Performance: 17.264 ns/day, 1.390 hours/ns, 199.819 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 | 4.5378 | 4.5378 | 4.5378 | 0.0 | 90.67 Neigh | 0.087034 | 0.087034 | 0.087034 | 0.0 | 1.74 Comm | 0.014306 | 0.014306 | 0.014306 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35128 | 0.35128 | 0.35128 | 0.0 | 7.02 Other | | 0.01412 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2659 ave 2659 max 2659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30994 ave 30994 max 30994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30994 Ave neighs/atom = 7.7485 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.035056598396, Press = 97.0558174435442 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.717 | 4.717 | 4.717 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 249.598 -35.045304 0 93.974726 50.553502 2237809.5 17000 256.25884 -30.821442 0 101.64165 44.67948 2621211.8 Loop time of 4.5365 on 1 procs for 1000 steps with 4000 atoms Performance: 19.046 ns/day, 1.260 hours/ns, 220.434 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 | 4.1195 | 4.1195 | 4.1195 | 0.0 | 90.81 Neigh | 0.11064 | 0.11064 | 0.11064 | 0.0 | 2.44 Comm | 0.029866 | 0.029866 | 0.029866 | 0.0 | 0.66 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.26193 | 0.26193 | 0.26193 | 0.0 | 5.77 Other | | 0.01454 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2516 ave 2516 max 2516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26251 ave 26251 max 26251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26251 Ave neighs/atom = 6.56275 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.088480893152, Press = 92.939196909407 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.735 | 4.735 | 4.735 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 256.25884 -30.821442 0 101.64165 44.67948 2621211.8 18000 252.60372 -26.507239 0 104.06648 37.423137 3071041.6 Loop time of 3.98169 on 1 procs for 1000 steps with 4000 atoms Performance: 21.699 ns/day, 1.106 hours/ns, 251.150 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 | 3.5942 | 3.5942 | 3.5942 | 0.0 | 90.27 Neigh | 0.12735 | 0.12735 | 0.12735 | 0.0 | 3.20 Comm | 0.013034 | 0.013034 | 0.013034 | 0.0 | 0.33 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22019 | 0.22019 | 0.22019 | 0.0 | 5.53 Other | | 0.02688 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2338 ave 2338 max 2338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22403 ave 22403 max 22403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22403 Ave neighs/atom = 5.60075 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.058440510106, Press = 88.9641943271565 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.745 | 4.745 | 4.745 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 252.60372 -26.507239 0 104.06648 37.423137 3071041.6 19000 252.04235 -22.727138 0 107.5564 33.518235 3608647.8 Loop time of 3.61411 on 1 procs for 1000 steps with 4000 atoms Performance: 23.906 ns/day, 1.004 hours/ns, 276.693 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 | 3.1277 | 3.1277 | 3.1277 | 0.0 | 86.54 Neigh | 0.13756 | 0.13756 | 0.13756 | 0.0 | 3.81 Comm | 0.045648 | 0.045648 | 0.045648 | 0.0 | 1.26 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.27125 | 0.27125 | 0.27125 | 0.0 | 7.51 Other | | 0.03196 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18879 ave 18879 max 18879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18879 Ave neighs/atom = 4.71975 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.096473988492, Press = 85.2253308974133 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.756 | 4.756 | 4.756 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 252.04235 -22.727138 0 107.5564 33.518235 3608647.8 20000 251.77504 -20.304844 0 109.84052 28.447694 4236242.2 Loop time of 3.12148 on 1 procs for 1000 steps with 4000 atoms Performance: 27.679 ns/day, 0.867 hours/ns, 320.360 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 | 2.7058 | 2.7058 | 2.7058 | 0.0 | 86.68 Neigh | 0.10126 | 0.10126 | 0.10126 | 0.0 | 3.24 Comm | 0.012003 | 0.012003 | 0.012003 | 0.0 | 0.38 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.28733 | 0.28733 | 0.28733 | 0.0 | 9.21 Other | | 0.01509 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2083 ave 2083 max 2083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16038 ave 16038 max 16038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16038 Ave neighs/atom = 4.0095 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.013638866748, Press = 81.6261820265289 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.779 | 4.779 | 4.779 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 251.77504 -20.304844 0 109.84052 28.447694 4236242.2 21000 258.81992 -17.403069 0 116.38388 25.662659 4984807.9 Loop time of 2.84568 on 1 procs for 1000 steps with 4000 atoms Performance: 30.362 ns/day, 0.790 hours/ns, 351.409 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4263 | 2.4263 | 2.4263 | 0.0 | 85.26 Neigh | 0.1095 | 0.1095 | 0.1095 | 0.0 | 3.85 Comm | 0.011895 | 0.011895 | 0.011895 | 0.0 | 0.42 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.26575 | 0.26575 | 0.26575 | 0.0 | 9.34 Other | | 0.03221 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1958 ave 1958 max 1958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13649 ave 13649 max 13649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13649 Ave neighs/atom = 3.41225 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.004030721183, Press = 78.2407584798218 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.792 | 4.792 | 4.792 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 258.81992 -17.403069 0 116.38388 25.662659 4984807.9 22000 254.78788 -14.608547 0 117.09419 21.979056 5870882.8 Loop time of 2.52829 on 1 procs for 1000 steps with 4000 atoms Performance: 34.173 ns/day, 0.702 hours/ns, 395.524 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 | 2.1529 | 2.1529 | 2.1529 | 0.0 | 85.15 Neigh | 0.09745 | 0.09745 | 0.09745 | 0.0 | 3.85 Comm | 0.023444 | 0.023444 | 0.023444 | 0.0 | 0.93 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19881 | 0.19881 | 0.19881 | 0.0 | 7.86 Other | | 0.05567 | | | 2.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1865 ave 1865 max 1865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11683 ave 11683 max 11683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11683 Ave neighs/atom = 2.92075 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.004516198673, Press = 75.0366812268707 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.82 | 4.82 | 4.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 254.78788 -14.608547 0 117.09419 21.979056 5870882.8 23000 251.25151 -12.525443 0 117.34931 18.361634 6912662.3 Loop time of 2.23449 on 1 procs for 1000 steps with 4000 atoms Performance: 38.667 ns/day, 0.621 hours/ns, 447.529 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 | 1.9396 | 1.9396 | 1.9396 | 0.0 | 86.80 Neigh | 0.072046 | 0.072046 | 0.072046 | 0.0 | 3.22 Comm | 0.026627 | 0.026627 | 0.026627 | 0.0 | 1.19 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.17918 | 0.17918 | 0.17918 | 0.0 | 8.02 Other | | 0.01705 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1770 ave 1770 max 1770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9891 ave 9891 max 9891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9891 Ave neighs/atom = 2.47275 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.021683426735, Press = 71.9987056121197 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.835 | 4.835 | 4.835 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 251.25151 -12.525443 0 117.34931 18.361634 6912662.3 24000 252.31954 -10.816342 0 119.61048 15.990214 8150092.6 Loop time of 2.00263 on 1 procs for 1000 steps with 4000 atoms Performance: 43.143 ns/day, 0.556 hours/ns, 499.343 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5774 | 1.5774 | 1.5774 | 0.0 | 78.77 Neigh | 0.11579 | 0.11579 | 0.11579 | 0.0 | 5.78 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 1.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26209 | 0.26209 | 0.26209 | 0.0 | 13.09 Other | | 0.02691 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1688 ave 1688 max 1688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8323 ave 8323 max 8323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8323 Ave neighs/atom = 2.08075 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.027715588833, Press = 69.1382414951504 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.868 | 4.868 | 4.868 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 252.31954 -10.816342 0 119.61048 15.990214 8150092.6 25000 252.52029 -9.5059146 0 121.02468 13.837299 9600508.9 Loop time of 1.91545 on 1 procs for 1000 steps with 4000 atoms Performance: 45.107 ns/day, 0.532 hours/ns, 522.071 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 | 1.5748 | 1.5748 | 1.5748 | 0.0 | 82.22 Neigh | 0.069075 | 0.069075 | 0.069075 | 0.0 | 3.61 Comm | 0.026852 | 0.026852 | 0.026852 | 0.0 | 1.40 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22677 | 0.22677 | 0.22677 | 0.0 | 11.84 Other | | 0.01791 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1615 ave 1615 max 1615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7061 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7061 Ave neighs/atom = 1.76525 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.033603948067, Press = 66.4313218480852 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.905 | 4.905 | 4.905 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 252.52029 -9.5059146 0 121.02468 13.837299 9600508.9 26000 254.70384 -8.0472891 0 123.61201 11.846286 11330457 Loop time of 1.67513 on 1 procs for 1000 steps with 4000 atoms Performance: 51.578 ns/day, 0.465 hours/ns, 596.970 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3007 | 1.3007 | 1.3007 | 0.0 | 77.65 Neigh | 0.1111 | 0.1111 | 0.1111 | 0.0 | 6.63 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 1.32 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.22434 | 0.22434 | 0.22434 | 0.0 | 13.39 Other | | 0.01686 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1544 ave 1544 max 1544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6008 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6008 Ave neighs/atom = 1.502 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 253.057186188804, Press = 63.8902103580609 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.945 | 4.945 | 4.945 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.70384 -8.0472891 0 123.61201 11.846286 11330457 27000 254.81478 -6.8057001 0 124.91094 10.13995 13363561 Loop time of 1.50388 on 1 procs for 1000 steps with 4000 atoms Performance: 57.451 ns/day, 0.418 hours/ns, 664.947 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 | 1.0013 | 1.0013 | 1.0013 | 0.0 | 66.58 Neigh | 0.12248 | 0.12248 | 0.12248 | 0.0 | 8.14 Comm | 0.0095699 | 0.0095699 | 0.0095699 | 0.0 | 0.64 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34066 | 0.34066 | 0.34066 | 0.0 | 22.65 Other | | 0.0298 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5107 ave 5107 max 5107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5107 Ave neighs/atom = 1.27675 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 253.054023692937, Press = 61.4909750022177 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.99 | 4.99 | 4.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 254.81478 -6.8057001 0 124.91094 10.13995 13363561 28000 257.10098 -5.9279085 0 126.9705 8.634833 15751404 Loop time of 1.4113 on 1 procs for 1000 steps with 4000 atoms Performance: 61.220 ns/day, 0.392 hours/ns, 708.564 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.076 | 1.076 | 1.076 | 0.0 | 76.24 Neigh | 0.058216 | 0.058216 | 0.058216 | 0.0 | 4.12 Comm | 0.0091355 | 0.0091355 | 0.0091355 | 0.0 | 0.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.25125 | 0.25125 | 0.25125 | 0.0 | 17.80 Other | | 0.01671 | | | 1.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1392 ave 1392 max 1392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4216 Ave neighs/atom = 1.054 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 253.068816836861, Press = 59.2284228126872 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.064 | 5.064 | 5.064 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 257.10098 -5.9279085 0 126.9705 8.634833 15751404 29000 251.82216 -5.4943363 0 124.67539 7.2608997 18563405 Loop time of 1.30252 on 1 procs for 1000 steps with 4000 atoms Performance: 66.333 ns/day, 0.362 hours/ns, 767.745 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93614 | 0.93614 | 0.93614 | 0.0 | 71.87 Neigh | 0.11299 | 0.11299 | 0.11299 | 0.0 | 8.67 Comm | 0.029148 | 0.029148 | 0.029148 | 0.0 | 2.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.2089 | 0.2089 | 0.2089 | 0.0 | 16.04 Other | | 0.0153 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1310 ave 1310 max 1310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3580 ave 3580 max 3580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3580 Ave neighs/atom = 0.895 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 253.029317091895, Press = 57.0970217618679 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.119 | 5.119 | 5.119 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 251.82216 -5.4943363 0 124.67539 7.2608997 18563405 30000 252.44504 -4.4974743 0 125.99422 6.1787654 21884351 Loop time of 1.20851 on 1 procs for 1000 steps with 4000 atoms Performance: 71.493 ns/day, 0.336 hours/ns, 827.467 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 | 0.82231 | 0.82231 | 0.82231 | 0.0 | 68.04 Neigh | 0.089029 | 0.089029 | 0.089029 | 0.0 | 7.37 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 2.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25764 | 0.25764 | 0.25764 | 0.0 | 21.32 Other | | 0.01494 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3075 ave 3075 max 3075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3075 Ave neighs/atom = 0.76875 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 253.031921137271, Press = 55.0908574327792 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.178 | 5.178 | 5.178 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 252.44504 -4.4974743 0 125.99422 6.1787654 21884351 31000 251.63585 -3.6925783 0 126.38084 5.2494811 25793657 Loop time of 1.14598 on 1 procs for 1000 steps with 4000 atoms Performance: 75.394 ns/day, 0.318 hours/ns, 872.613 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74299 | 0.74299 | 0.74299 | 0.0 | 64.83 Neigh | 0.098547 | 0.098547 | 0.098547 | 0.0 | 8.60 Comm | 0.03185 | 0.03185 | 0.03185 | 0.0 | 2.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2307 | 0.2307 | 0.2307 | 0.0 | 20.13 Other | | 0.04187 | | | 3.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1155 ave 1155 max 1155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2641 ave 2641 max 2641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2641 Ave neighs/atom = 0.66025 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 253.042998807218, Press = 53.2000189245222 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.277 | 5.277 | 5.277 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 251.63585 -3.6925783 0 126.38084 5.2494811 25793657 32000 252.29352 -3.1048986 0 127.30848 4.4479307 30398703 Loop time of 1.09259 on 1 procs for 1000 steps with 4000 atoms Performance: 79.078 ns/day, 0.303 hours/ns, 915.257 timesteps/s 49.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77969 | 0.77969 | 0.77969 | 0.0 | 71.36 Neigh | 0.077126 | 0.077126 | 0.077126 | 0.0 | 7.06 Comm | 0.0075896 | 0.0075896 | 0.0075896 | 0.0 | 0.69 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21497 | 0.21497 | 0.21497 | 0.0 | 19.68 Other | | 0.01319 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1101 ave 1101 max 1101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2196 Ave neighs/atom = 0.549 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 253.046459066224, Press = 51.4174658630082 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 252.29352 -3.1048986 0 127.30848 4.4479307 30398703 33000 254.00326 -2.8225007 0 128.47466 3.8515154 35800227 Loop time of 1.03532 on 1 procs for 1000 steps with 4000 atoms Performance: 83.453 ns/day, 0.288 hours/ns, 965.890 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67482 | 0.67482 | 0.67482 | 0.0 | 65.18 Neigh | 0.1012 | 0.1012 | 0.1012 | 0.0 | 9.77 Comm | 0.0075817 | 0.0075817 | 0.0075817 | 0.0 | 0.73 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21584 | 0.21584 | 0.21584 | 0.0 | 20.85 Other | | 0.03585 | | | 3.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1029 ave 1029 max 1029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1908 ave 1908 max 1908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1908 Ave neighs/atom = 0.477 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 253.019833576646, Press = 49.7351064867557 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.508 | 5.508 | 5.508 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 254.00326 -2.8225007 0 128.47466 3.8515154 35800227 34000 256.42043 -2.4028634 0 130.14376 3.2982101 42160136 Loop time of 1.06293 on 1 procs for 1000 steps with 4000 atoms Performance: 81.285 ns/day, 0.295 hours/ns, 940.798 timesteps/s 49.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53298 | 0.53298 | 0.53298 | 0.0 | 50.14 Neigh | 0.18658 | 0.18658 | 0.18658 | 0.0 | 17.55 Comm | 0.0078251 | 0.0078251 | 0.0078251 | 0.0 | 0.74 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.31993 | 0.31993 | 0.31993 | 0.0 | 30.10 Other | | 0.01559 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 959 ave 959 max 959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1597 ave 1597 max 1597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1597 Ave neighs/atom = 0.39925 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 253.01632596498, Press = 48.1476334130521 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.69 | 5.69 | 5.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 256.42043 -2.4028634 0 130.14376 3.2982101 42160136 35000 243.79148 -2.0493682 0 123.96921 2.6814945 49639949 Loop time of 0.968191 on 1 procs for 1000 steps with 4000 atoms Performance: 89.239 ns/day, 0.269 hours/ns, 1032.854 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 | 0.6 | 0.6 | 0.6 | 0.0 | 61.97 Neigh | 0.070499 | 0.070499 | 0.070499 | 0.0 | 7.28 Comm | 0.019499 | 0.019499 | 0.019499 | 0.0 | 2.01 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.24955 | 0.24955 | 0.24955 | 0.0 | 25.77 Other | | 0.02862 | | | 2.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 902 ave 902 max 902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1377 ave 1377 max 1377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1377 Ave neighs/atom = 0.34425 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 253.008729728515, Press = 46.6480688825104 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.789 | 5.789 | 5.789 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 243.79148 -2.0493682 0 123.96921 2.6814945 49639949 36000 248.22253 -1.7955459 0 126.51349 2.311794 58385526 Loop time of 0.910488 on 1 procs for 1000 steps with 4000 atoms Performance: 94.894 ns/day, 0.253 hours/ns, 1098.312 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52261 | 0.52261 | 0.52261 | 0.0 | 57.40 Neigh | 0.10209 | 0.10209 | 0.10209 | 0.0 | 11.21 Comm | 0.0068049 | 0.0068049 | 0.0068049 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26604 | 0.26604 | 0.26604 | 0.0 | 29.22 Other | | 0.01291 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1179 Ave neighs/atom = 0.29475 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.963879759224, Press = 45.2301036274167 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.007 | 6.007 | 6.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 248.22253 -1.7955459 0 126.51349 2.311794 58385526 37000 254.61735 -1.620771 0 129.99382 2.0317 68696560 Loop time of 0.906494 on 1 procs for 1000 steps with 4000 atoms Performance: 95.312 ns/day, 0.252 hours/ns, 1103.151 timesteps/s 50.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51132 | 0.51132 | 0.51132 | 0.0 | 56.41 Neigh | 0.094599 | 0.094599 | 0.094599 | 0.0 | 10.44 Comm | 0.0065582 | 0.0065582 | 0.0065582 | 0.0 | 0.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2683 | 0.2683 | 0.2683 | 0.0 | 29.60 Other | | 0.02568 | | | 2.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 784 ave 784 max 784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1000 Ave neighs/atom = 0.25 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.973210583578, Press = 43.8891120815889 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.188 | 6.188 | 6.188 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 254.61735 -1.620771 0 129.99382 2.0317 68696560 38000 250.97814 -1.4799427 0 128.2535 1.6916154 80790466 Loop time of 0.896442 on 1 procs for 1000 steps with 4000 atoms Performance: 96.381 ns/day, 0.249 hours/ns, 1115.521 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51544 | 0.51544 | 0.51544 | 0.0 | 57.50 Neigh | 0.14714 | 0.14714 | 0.14714 | 0.0 | 16.41 Comm | 0.0063949 | 0.0063949 | 0.0063949 | 0.0 | 0.71 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2015 | 0.2015 | 0.2015 | 0.0 | 22.48 Other | | 0.02594 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 724 ave 724 max 724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 859 ave 859 max 859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 859 Ave neighs/atom = 0.21475 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 252.981914669296, Press = 42.6191682400522 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.452 | 6.452 | 6.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 250.97814 -1.4799427 0 128.2535 1.6916154 80790466 39000 251.58039 -1.2881912 0 128.75656 1.4544596 95013516 Loop time of 0.880487 on 1 procs for 1000 steps with 4000 atoms Performance: 98.128 ns/day, 0.245 hours/ns, 1135.735 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4435 | 0.4435 | 0.4435 | 0.0 | 50.37 Neigh | 0.16814 | 0.16814 | 0.16814 | 0.0 | 19.10 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 2.52 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22252 | 0.22252 | 0.22252 | 0.0 | 25.27 Other | | 0.02411 | | | 2.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 666 ave 666 max 666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 744 ave 744 max 744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744 Ave neighs/atom = 0.186 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.991453161047, Press = 41.4158220429319 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.745 | 6.745 | 6.745 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 251.58039 -1.2881912 0 128.75656 1.4544596 95013516 40000 252.45824 -1.0475558 0 129.45096 1.2382737 1.1165938e+08 Loop time of 0.855164 on 1 procs for 1000 steps with 4000 atoms Performance: 101.033 ns/day, 0.238 hours/ns, 1169.366 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44628 | 0.44628 | 0.44628 | 0.0 | 52.19 Neigh | 0.18602 | 0.18602 | 0.18602 | 0.0 | 21.75 Comm | 0.0058391 | 0.0058391 | 0.0058391 | 0.0 | 0.68 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.20489 | 0.20489 | 0.20489 | 0.0 | 23.96 Other | | 0.01209 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 637 ave 637 max 637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 617 ave 617 max 617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617 Ave neighs/atom = 0.15425 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.995287459708, Press = 40.2741928887748 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.068 | 7.068 | 7.068 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 252.45824 -1.0475558 0 129.45096 1.2382737 1.1165938e+08 41000 254.38097 -0.89231092 0 130.60009 1.0646262 1.3124335e+08 Loop time of 0.911961 on 1 procs for 1000 steps with 4000 atoms Performance: 94.741 ns/day, 0.253 hours/ns, 1096.538 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4065 | 0.4065 | 0.4065 | 0.0 | 44.57 Neigh | 0.23019 | 0.23019 | 0.23019 | 0.0 | 25.24 Comm | 0.027193 | 0.027193 | 0.027193 | 0.0 | 2.98 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2359 | 0.2359 | 0.2359 | 0.0 | 25.87 Other | | 0.01214 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 605 ave 605 max 605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 537 ave 537 max 537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 537 Ave neighs/atom = 0.13425 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 253.00392021196, Press = 39.1904105476684 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.517 | 7.517 | 7.517 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 254.38097 -0.89231092 0 130.60009 1.0646262 1.3124335e+08 42000 257.31458 -0.72909677 0 132.27972 0.91582208 1.5416167e+08 Loop time of 0.908732 on 1 procs for 1000 steps with 4000 atoms Performance: 95.078 ns/day, 0.252 hours/ns, 1100.435 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38577 | 0.38577 | 0.38577 | 0.0 | 42.45 Neigh | 0.22007 | 0.22007 | 0.22007 | 0.0 | 24.22 Comm | 0.0057917 | 0.0057917 | 0.0057917 | 0.0 | 0.64 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28536 | 0.28536 | 0.28536 | 0.0 | 31.40 Other | | 0.01171 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470 Ave neighs/atom = 0.1175 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 253.000061305344, Press = 38.1603790544567 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.017 | 8.017 | 8.017 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 257.31458 -0.72909677 0 132.27972 0.91582208 1.5416167e+08 43000 253.15044 -0.69359135 0 130.16274 0.76523273 1.8103016e+08 Loop time of 0.919917 on 1 procs for 1000 steps with 4000 atoms Performance: 93.922 ns/day, 0.256 hours/ns, 1087.054 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 | 0.37284 | 0.37284 | 0.37284 | 0.0 | 40.53 Neigh | 0.28157 | 0.28157 | 0.28157 | 0.0 | 30.61 Comm | 0.020204 | 0.020204 | 0.020204 | 0.0 | 2.20 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.22108 | 0.22108 | 0.22108 | 0.0 | 24.03 Other | | 0.02421 | | | 2.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 547 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398 Ave neighs/atom = 0.0995 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 253.001439030254, Press = 37.1806123486802 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.69 | 8.69 | 8.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 253.15044 -0.69359135 0 130.16274 0.76523273 1.8103016e+08 44000 249.45017 -0.6538319 0 128.28978 0.64598245 2.1234009e+08 Loop time of 0.94979 on 1 procs for 1000 steps with 4000 atoms Performance: 90.967 ns/day, 0.264 hours/ns, 1052.864 timesteps/s 48.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30536 | 0.30536 | 0.30536 | 0.0 | 32.15 Neigh | 0.3511 | 0.3511 | 0.3511 | 0.0 | 36.97 Comm | 0.0055435 | 0.0055435 | 0.0055435 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26259 | 0.26259 | 0.26259 | 0.0 | 27.65 Other | | 0.02517 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 522 ave 522 max 522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 373 ave 373 max 373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373 Ave neighs/atom = 0.09325 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 252.951114768934, Press = 36.2477197145822 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.185 | 9.185 | 9.185 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 249.45017 -0.6538319 0 128.28978 0.64598245 2.1234009e+08 45000 252.81756 -0.53708607 0 130.14717 0.55944017 2.4914667e+08 Loop time of 1.02535 on 1 procs for 1000 steps with 4000 atoms Performance: 84.264 ns/day, 0.285 hours/ns, 975.277 timesteps/s 49.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39572 | 0.39572 | 0.39572 | 0.0 | 38.59 Neigh | 0.3069 | 0.3069 | 0.3069 | 0.0 | 29.93 Comm | 0.0057099 | 0.0057099 | 0.0057099 | 0.0 | 0.56 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.27504 | 0.27504 | 0.27504 | 0.0 | 26.82 Other | | 0.04196 | | | 4.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314 Ave neighs/atom = 0.0785 Neighbor list builds = 56 Dangerous builds = 0 flag: Temp = 252.930868179266, Press = 35.3588444494221 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.859 | 9.859 | 9.859 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 252.81756 -0.53708607 0 130.14717 0.55944017 2.4914667e+08 46000 252.97125 -0.47747106 0 130.28623 0.47516678 2.9234741e+08 Loop time of 1.09789 on 1 procs for 1000 steps with 4000 atoms Performance: 78.696 ns/day, 0.305 hours/ns, 910.836 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32219 | 0.32219 | 0.32219 | 0.0 | 29.35 Neigh | 0.48543 | 0.48543 | 0.48543 | 0.0 | 44.21 Comm | 0.0057075 | 0.0057075 | 0.0057075 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25632 | 0.25632 | 0.25632 | 0.0 | 23.35 Other | | 0.02822 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 461 ave 461 max 461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252 ave 252 max 252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252 Ave neighs/atom = 0.063 Neighbor list builds = 59 Dangerous builds = 0 flag: Temp = 252.934094826524, Press = 34.5110908113444 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 252.97125 -0.47747106 0 130.28623 0.47516678 2.9234741e+08 47000 255.47953 -0.3849905 0 131.67527 0.41010976 3.4293525e+08 Loop time of 1.13667 on 1 procs for 1000 steps with 4000 atoms Performance: 76.011 ns/day, 0.316 hours/ns, 879.760 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.324 | 0.324 | 0.324 | 0.0 | 28.50 Neigh | 0.55933 | 0.55933 | 0.55933 | 0.0 | 49.21 Comm | 0.021367 | 0.021367 | 0.021367 | 0.0 | 1.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20521 | 0.20521 | 0.20521 | 0.0 | 18.05 Other | | 0.02675 | | | 2.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 440 ave 440 max 440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 220 ave 220 max 220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220 Ave neighs/atom = 0.055 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 252.931234294732, Press = 33.7018093125537 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 255.47953 -0.3849905 0 131.67527 0.41010976 3.4293525e+08 48000 255.98558 -0.31469251 0 132.00715 0.35030211 4.0223647e+08 Loop time of 1.2243 on 1 procs for 1000 steps with 4000 atoms Performance: 70.571 ns/day, 0.340 hours/ns, 816.793 timesteps/s 48.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34371 | 0.34371 | 0.34371 | 0.0 | 28.07 Neigh | 0.65509 | 0.65509 | 0.65509 | 0.0 | 53.51 Comm | 0.0095558 | 0.0095558 | 0.0095558 | 0.0 | 0.78 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.20495 | 0.20495 | 0.20495 | 0.0 | 16.74 Other | | 0.01097 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 425 ave 425 max 425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184 Ave neighs/atom = 0.046 Neighbor list builds = 66 Dangerous builds = 0 flag: Temp = 252.945992036519, Press = 32.9285961081639 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 255.98558 -0.31469251 0 132.00715 0.35030211 4.0223647e+08 49000 251.35007 -0.31106985 0 129.61463 0.2937089 4.7149566e+08 Loop time of 1.33845 on 1 procs for 1000 steps with 4000 atoms Performance: 64.552 ns/day, 0.372 hours/ns, 747.132 timesteps/s 49.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26368 | 0.26368 | 0.26368 | 0.0 | 19.70 Neigh | 0.75739 | 0.75739 | 0.75739 | 0.0 | 56.59 Comm | 0.021372 | 0.021372 | 0.021372 | 0.0 | 1.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28479 | 0.28479 | 0.28479 | 0.0 | 21.28 Other | | 0.0112 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 393 ave 393 max 393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165 ave 165 max 165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165 Ave neighs/atom = 0.04125 Neighbor list builds = 69 Dangerous builds = 0 flag: Temp = 252.94324871976, Press = 32.1891725548229 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.24 | 14.24 | 14.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 251.35007 -0.31106985 0 129.61463 0.2937089 4.7149566e+08 50000 254.08511 -0.2332214 0 131.10625 0.25335255 5.5249759e+08 Loop time of 1.3127 on 1 procs for 1000 steps with 4000 atoms Performance: 65.818 ns/day, 0.365 hours/ns, 761.788 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28371 | 0.28371 | 0.28371 | 0.0 | 21.61 Neigh | 0.77408 | 0.77408 | 0.77408 | 0.0 | 58.97 Comm | 0.0053787 | 0.0053787 | 0.0053787 | 0.0 | 0.41 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.23933 | 0.23933 | 0.23933 | 0.0 | 18.23 Other | | 0.01018 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 372 ave 372 max 372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 143 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143 Ave neighs/atom = 0.03575 Neighbor list builds = 71 Dangerous builds = 0 flag: Temp = 252.942008699957, Press = 31.4815007375242 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.8 | 15.8 | 15.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 254.08511 -0.2332214 0 131.10625 0.25335255 5.5249759e+08 51000 254.56171 -0.15913773 0 131.42669 0.21792179 6.4701059e+08 Loop time of 1.63738 on 1 procs for 1000 steps with 4000 atoms Performance: 52.767 ns/day, 0.455 hours/ns, 610.730 timesteps/s 49.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26967 | 0.26967 | 0.26967 | 0.0 | 16.47 Neigh | 1.0527 | 1.0527 | 1.0527 | 0.0 | 64.29 Comm | 0.034623 | 0.034623 | 0.034623 | 0.0 | 2.11 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.25667 | 0.25667 | 0.25667 | 0.0 | 15.68 Other | | 0.02371 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 352 ave 352 max 352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125 ave 125 max 125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125 Ave neighs/atom = 0.03125 Neighbor list builds = 76 Dangerous builds = 0 flag: Temp = 252.91711531149, Press = 30.8036426155396 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.78 | 17.78 | 17.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 254.56171 -0.15913773 0 131.42669 0.21792179 6.4701059e+08 52000 254.05446 -0.21198445 0 131.11164 0.18479026 7.5770114e+08 Loop time of 1.59858 on 1 procs for 1000 steps with 4000 atoms Performance: 54.048 ns/day, 0.444 hours/ns, 625.555 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30022 | 0.30022 | 0.30022 | 0.0 | 18.78 Neigh | 1.0467 | 1.0467 | 1.0467 | 0.0 | 65.48 Comm | 0.0054228 | 0.0054228 | 0.0054228 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23625 | 0.23625 | 0.23625 | 0.0 | 14.78 Other | | 0.009946 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 336 ave 336 max 336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108 ave 108 max 108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108 Ave neighs/atom = 0.027 Neighbor list builds = 77 Dangerous builds = 0 flag: Temp = 252.90629899528, Press = 30.1538582589169 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.27 | 20.27 | 20.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 254.05446 -0.21198445 0 131.11164 0.18479026 7.5770114e+08 53000 256.44402 -0.18623835 0 132.37258 0.1590903 8.8735349e+08 Loop time of 1.8986 on 1 procs for 1000 steps with 4000 atoms Performance: 45.507 ns/day, 0.527 hours/ns, 526.704 timesteps/s 48.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30402 | 0.30402 | 0.30402 | 0.0 | 16.01 Neigh | 1.3606 | 1.3606 | 1.3606 | 0.0 | 71.66 Comm | 0.01829 | 0.01829 | 0.01829 | 0.0 | 0.96 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19005 | 0.19005 | 0.19005 | 0.0 | 10.01 Other | | 0.02559 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 331 ave 331 max 331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98 ave 98 max 98 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98 Ave neighs/atom = 0.0245 Neighbor list builds = 81 Dangerous builds = 0 flag: Temp = 252.911307066275, Press = 29.5305015681979 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.41 | 22.41 | 22.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 256.44402 -0.18623835 0 132.37258 0.1590903 8.8735349e+08 54000 243.27698 -0.16846601 0 125.58416 0.12897273 1.038958e+09 Loop time of 1.98589 on 1 procs for 1000 steps with 4000 atoms Performance: 43.507 ns/day, 0.552 hours/ns, 503.554 timesteps/s 48.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33289 | 0.33289 | 0.33289 | 0.0 | 16.76 Neigh | 1.2861 | 1.2861 | 1.2861 | 0.0 | 64.76 Comm | 0.0058451 | 0.0058451 | 0.0058451 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35109 | 0.35109 | 0.35109 | 0.0 | 17.68 Other | | 0.009921 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 307 ave 307 max 307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81 ave 81 max 81 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81 Ave neighs/atom = 0.02025 Neighbor list builds = 84 Dangerous builds = 0 flag: Temp = 252.913567930421, Press = 28.932026149299 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25.8 | 25.8 | 25.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 243.27698 -0.16846601 0 125.58416 0.12897273 1.038958e+09 55000 244.60659 -0.1230076 0 126.31691 0.1109011 1.215153e+09 Loop time of 2.34981 on 1 procs for 1000 steps with 4000 atoms Performance: 36.769 ns/day, 0.653 hours/ns, 425.566 timesteps/s 49.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32263 | 0.32263 | 0.32263 | 0.0 | 13.73 Neigh | 1.7464 | 1.7464 | 1.7464 | 0.0 | 74.32 Comm | 0.0063128 | 0.0063128 | 0.0063128 | 0.0 | 0.27 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.24772 | 0.24772 | 0.24772 | 0.0 | 10.54 Other | | 0.0267 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70 ave 70 max 70 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70 Ave neighs/atom = 0.0175 Neighbor list builds = 89 Dangerous builds = 0 flag: Temp = 252.885789354268, Press = 28.3570040724594 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.8 | 28.8 | 28.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 244.60659 -0.1230076 0 126.31691 0.1109011 1.215153e+09 56000 252.85961 -0.10422968 0 130.60177 0.098068737 1.4211636e+09 Loop time of 2.54662 on 1 procs for 1000 steps with 4000 atoms Performance: 33.927 ns/day, 0.707 hours/ns, 392.677 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35787 | 0.35787 | 0.35787 | 0.0 | 14.05 Neigh | 1.9974 | 1.9974 | 1.9974 | 0.0 | 78.43 Comm | 0.0058782 | 0.0058782 | 0.0058782 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15993 | 0.15993 | 0.15993 | 0.0 | 6.28 Other | | 0.02553 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 279 ave 279 max 279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72 Ave neighs/atom = 0.018 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 252.871849079679, Press = 27.8041447356199 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 32.93 | 32.93 | 32.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 252.85961 -0.10422968 0 130.60177 0.098068737 1.4211636e+09 57000 252.65161 -0.099588278 0 130.49889 0.083773663 1.6626086e+09 Loop time of 2.90367 on 1 procs for 1000 steps with 4000 atoms Performance: 29.755 ns/day, 0.807 hours/ns, 344.392 timesteps/s 48.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36785 | 0.36785 | 0.36785 | 0.0 | 12.67 Neigh | 2.3123 | 2.3123 | 2.3123 | 0.0 | 79.63 Comm | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.77 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18065 | 0.18065 | 0.18065 | 0.0 | 6.22 Other | | 0.0206 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 61 ave 61 max 61 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61 Ave neighs/atom = 0.01525 Neighbor list builds = 99 Dangerous builds = 97 flag: Temp = 252.875862937388, Press = 27.2722195630895 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 37.03 | 37.03 | 37.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 252.65161 -0.099588278 0 130.49889 0.083773663 1.6626086e+09 58000 255.20988 -0.10456925 0 131.81631 0.072400127 1.9441703e+09 Loop time of 3.47698 on 1 procs for 1000 steps with 4000 atoms Performance: 24.849 ns/day, 0.966 hours/ns, 287.606 timesteps/s 47.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30867 | 0.30867 | 0.30867 | 0.0 | 8.88 Neigh | 2.8355 | 2.8355 | 2.8355 | 0.0 | 81.55 Comm | 0.067017 | 0.067017 | 0.067017 | 0.0 | 1.93 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25683 | 0.25683 | 0.25683 | 0.0 | 7.39 Other | | 0.008953 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 252 ave 252 max 252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53 ave 53 max 53 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53 Ave neighs/atom = 0.01325 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.871004319433, Press = 26.7600783782495 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.55 | 42.55 | 42.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 255.20988 -0.10456925 0 131.81631 0.072400127 1.9441703e+09 59000 255.14556 -0.069826194 0 131.8178 0.061891379 2.2735796e+09 Loop time of 3.57587 on 1 procs for 1000 steps with 4000 atoms Performance: 24.162 ns/day, 0.993 hours/ns, 279.652 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29486 | 0.29486 | 0.29486 | 0.0 | 8.25 Neigh | 3.0241 | 3.0241 | 3.0241 | 0.0 | 84.57 Comm | 0.071302 | 0.071302 | 0.071302 | 0.0 | 1.99 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14088 | 0.14088 | 0.14088 | 0.0 | 3.94 Other | | 0.04472 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44 ave 44 max 44 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44 Ave neighs/atom = 0.011 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.880162037521, Press = 26.2666667543611 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 49.86 | 49.86 | 49.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 255.14556 -0.069826194 0 131.8178 0.061891379 2.2735796e+09 60000 254.98968 -0.03834326 0 131.76871 0.052942605 2.6576653e+09 Loop time of 4.07784 on 1 procs for 1000 steps with 4000 atoms Performance: 21.188 ns/day, 1.133 hours/ns, 245.228 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31801 | 0.31801 | 0.31801 | 0.0 | 7.80 Neigh | 3.4251 | 3.4251 | 3.4251 | 0.0 | 83.99 Comm | 0.080242 | 0.080242 | 0.080242 | 0.0 | 1.97 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24565 | 0.24565 | 0.24565 | 0.0 | 6.02 Other | | 0.008852 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 233 ave 233 max 233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35 ave 35 max 35 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35 Ave neighs/atom = 0.00875 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.879621527582, Press = 25.7909891031292 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 57.38 | 57.38 | 57.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 254.98968 -0.03834326 0 131.76871 0.052942605 2.6576653e+09 61000 248.57251 -0.030413173 0 128.45953 0.044154423 3.1066386e+09 Loop time of 4.6366 on 1 procs for 1000 steps with 4000 atoms Performance: 18.634 ns/day, 1.288 hours/ns, 215.675 timesteps/s 47.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33743 | 0.33743 | 0.33743 | 0.0 | 7.28 Neigh | 4.0049 | 4.0049 | 4.0049 | 0.0 | 86.38 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 2.16 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15183 | 0.15183 | 0.15183 | 0.0 | 3.27 Other | | 0.04226 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 218 ave 218 max 218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26 ave 26 max 26 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26 Ave neighs/atom = 0.0065 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.885128565908, Press = 25.332123973295 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 66.42 | 66.42 | 66.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 248.57251 -0.030413173 0 128.45953 0.044154423 3.1066386e+09 62000 248.37154 -0.038654825 0 128.3474 0.037752466 3.6311403e+09 Loop time of 4.79825 on 1 procs for 1000 steps with 4000 atoms Performance: 18.007 ns/day, 1.333 hours/ns, 208.409 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29395 | 0.29395 | 0.29395 | 0.0 | 6.13 Neigh | 4.1703 | 4.1703 | 4.1703 | 0.0 | 86.91 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 2.48 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.2067 | 0.2067 | 0.2067 | 0.0 | 4.31 Other | | 0.008403 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 202 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24 ave 24 max 24 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24 Ave neighs/atom = 0.006 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.897078911979, Press = 24.8892095569124 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 74.83 | 74.83 | 74.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 248.37154 -0.038654825 0 128.3474 0.037752466 3.6311403e+09 63000 252.74835 -0.02175636 0 130.62673 0.032916921 4.2379952e+09 Loop time of 5.53024 on 1 procs for 1000 steps with 4000 atoms Performance: 15.623 ns/day, 1.536 hours/ns, 180.824 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27874 | 0.27874 | 0.27874 | 0.0 | 5.04 Neigh | 4.8625 | 4.8625 | 4.8625 | 0.0 | 87.93 Comm | 0.10961 | 0.10961 | 0.10961 | 0.0 | 1.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2707 | 0.2707 | 0.2707 | 0.0 | 4.89 Other | | 0.008619 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 193 ave 193 max 193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22 ave 22 max 22 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22 Ave neighs/atom = 0.0055 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.866739176224, Press = 24.4614323413767 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 85.72 | 85.72 | 85.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 252.74835 -0.02175636 0 130.62673 0.032916921 4.2379952e+09 64000 253.85289 -0.019494641 0 131.19994 0.028312101 4.9493657e+09 Loop time of 6.17245 on 1 procs for 1000 steps with 4000 atoms Performance: 13.998 ns/day, 1.715 hours/ns, 162.010 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 | 0.34292 | 0.34292 | 0.34292 | 0.0 | 5.56 Neigh | 5.4203 | 5.4203 | 5.4203 | 0.0 | 87.81 Comm | 0.14437 | 0.14437 | 0.14437 | 0.0 | 2.34 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0.24372 | 0.24372 | 0.24372 | 0.0 | 3.95 Other | | 0.0211 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 190 ave 190 max 190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17 ave 17 max 17 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17 Ave neighs/atom = 0.00425 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.85926831727, Press = 24.0480484516549 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 101.6 | 101.6 | 101.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 253.85289 -0.019494641 0 131.19994 0.028312101 4.9493657e+09 65000 253.24339 -0.033797642 0 130.87058 0.02418586 5.7800744e+09 Loop time of 6.65069 on 1 procs for 1000 steps with 4000 atoms Performance: 12.991 ns/day, 1.847 hours/ns, 150.360 timesteps/s 48.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33682 | 0.33682 | 0.33682 | 0.0 | 5.06 Neigh | 5.8782 | 5.8782 | 5.8782 | 0.0 | 88.38 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 1.81 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.30695 | 0.30695 | 0.30695 | 0.0 | 4.62 Other | | 0.008455 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 182 ave 182 max 182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16 ave 16 max 16 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16 Ave neighs/atom = 0.004 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.862384039755, Press = 23.6483492792942 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 115 | 115 | 115 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 253.24339 -0.033797642 0 130.87058 0.02418586 5.7800744e+09 66000 257.24617 -0.039295223 0 132.93416 0.0210452 6.748738e+09 Loop time of 7.51699 on 1 procs for 1000 steps with 4000 atoms Performance: 11.494 ns/day, 2.088 hours/ns, 133.032 timesteps/s 46.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30894 | 0.30894 | 0.30894 | 0.0 | 4.11 Neigh | 6.6913 | 6.6913 | 6.6913 | 0.0 | 89.02 Comm | 0.17442 | 0.17442 | 0.17442 | 0.0 | 2.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.3207 | 0.3207 | 0.3207 | 0.0 | 4.27 Other | | 0.0216 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 171 ave 171 max 171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.865109541767, Press = 23.2616722660035 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 135.6 | 135.6 | 135.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 257.24617 -0.039295223 0 132.93416 0.0210452 6.748738e+09 67000 249.25592 -0.040291406 0 128.80291 0.017457936 7.8785264e+09 Loop time of 8.63718 on 1 procs for 1000 steps with 4000 atoms Performance: 10.003 ns/day, 2.399 hours/ns, 115.779 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24691 | 0.24691 | 0.24691 | 0.0 | 2.86 Neigh | 7.8837 | 7.8837 | 7.8837 | 0.0 | 91.28 Comm | 0.17491 | 0.17491 | 0.17491 | 0.0 | 2.03 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30725 | 0.30725 | 0.30725 | 0.0 | 3.56 Other | | 0.02439 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 159 ave 159 max 159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.867975078742, Press = 22.8873968239523 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 154.6 | 154.6 | 154.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 249.25592 -0.040291406 0 128.80291 0.017457936 7.8785264e+09 68000 253.84762 -0.040372358 0 131.17633 0.015238254 9.1945172e+09 Loop time of 9.76176 on 1 procs for 1000 steps with 4000 atoms Performance: 8.851 ns/day, 2.712 hours/ns, 102.441 timesteps/s 47.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31719 | 0.31719 | 0.31719 | 0.0 | 3.25 Neigh | 8.8452 | 8.8452 | 8.8452 | 0.0 | 90.61 Comm | 0.2848 | 0.2848 | 0.2848 | 0.0 | 2.92 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28991 | 0.28991 | 0.28991 | 0.0 | 2.97 Other | | 0.02466 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11 ave 11 max 11 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11 Ave neighs/atom = 0.00275 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.874324848869, Press = 22.5249409659153 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 178.2 | 178.2 | 178.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 253.84762 -0.040372358 0 131.17633 0.015238254 9.1945172e+09 69000 251.34772 -0.01365096 0 129.91083 0.01293438 1.0726752e+10 Loop time of 11.228 on 1 procs for 1000 steps with 4000 atoms Performance: 7.695 ns/day, 3.119 hours/ns, 89.063 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26378 | 0.26378 | 0.26378 | 0.0 | 2.35 Neigh | 10.418 | 10.418 | 10.418 | 0.0 | 92.79 Comm | 0.30824 | 0.30824 | 0.30824 | 0.0 | 2.75 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22836 | 0.22836 | 0.22836 | 0.0 | 2.03 Other | | 0.009444 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 141 ave 141 max 141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7 ave 7 max 7 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7 Ave neighs/atom = 0.00175 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.870509203427, Press = 22.1737569898476 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 209 | 209 | 209 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 251.34772 -0.01365096 0 129.91083 0.01293438 1.0726752e+10 70000 252.59446 -0.014076401 0 130.55486 0.011142736 1.2516004e+10 Loop time of 13.1199 on 1 procs for 1000 steps with 4000 atoms Performance: 6.585 ns/day, 3.644 hours/ns, 76.220 timesteps/s 45.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31069 | 0.31069 | 0.31069 | 0.0 | 2.37 Neigh | 12.258 | 12.258 | 12.258 | 0.0 | 93.43 Comm | 0.26065 | 0.26065 | 0.26065 | 0.0 | 1.99 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24133 | 0.24133 | 0.24133 | 0.0 | 1.84 Other | | 0.04898 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 130 ave 130 max 130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.880338065634, Press = 21.8333319219327 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 239.7 | 239.7 | 239.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 252.59446 -0.014076401 0 130.55486 0.011142736 1.2516004e+10 71000 253.13205 -0.011856679 0 130.83497 0.0095692638 1.4602868e+10 Loop time of 14.9401 on 1 procs for 1000 steps with 4000 atoms Performance: 5.783 ns/day, 4.150 hours/ns, 66.934 timesteps/s 45.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41413 | 0.41413 | 0.41413 | 0.0 | 2.77 Neigh | 13.957 | 13.957 | 13.957 | 0.0 | 93.42 Comm | 0.32826 | 0.32826 | 0.32826 | 0.0 | 2.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23214 | 0.23214 | 0.23214 | 0.0 | 1.55 Other | | 0.008889 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 122 ave 122 max 122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.892916660021, Press = 21.5031811728961 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 283.2 | 283.2 | 283.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 253.13205 -0.011856679 0 130.83497 0.0095692638 1.4602868e+10 72000 253.70771 -0.01115654 0 131.13323 0.0082256078 1.7026771e+10 Loop time of 17.1074 on 1 procs for 1000 steps with 4000 atoms Performance: 5.050 ns/day, 4.752 hours/ns, 58.454 timesteps/s 45.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32057 | 0.32057 | 0.32057 | 0.0 | 1.87 Neigh | 16.004 | 16.004 | 16.004 | 0.0 | 93.55 Comm | 0.47485 | 0.47485 | 0.47485 | 0.0 | 2.78 Output | 0.011657 | 0.011657 | 0.011657 | 0.0 | 0.07 Modify | 0.25758 | 0.25758 | 0.25758 | 0.0 | 1.51 Other | | 0.03864 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.887180741094, Press = 21.182848301475 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 329.6 | 329.6 | 329.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 253.70771 -0.01115654 0 131.13323 0.0082256078 1.7026771e+10 73000 256.30879 -0.013852563 0 132.47506 0.0071278092 1.9854059e+10 Loop time of 17.9789 on 1 procs for 1000 steps with 4000 atoms Performance: 4.806 ns/day, 4.994 hours/ns, 55.621 timesteps/s 46.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23652 | 0.23652 | 0.23652 | 0.0 | 1.32 Neigh | 16.924 | 16.924 | 16.924 | 0.0 | 94.13 Comm | 0.48021 | 0.48021 | 0.48021 | 0.0 | 2.67 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.29414 | 0.29414 | 0.29414 | 0.0 | 1.64 Other | | 0.04368 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 107 ave 107 max 107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.891173895237, Press = 20.8719049455232 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 380.8 | 380.8 | 380.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 256.30879 -0.013852563 0 132.47506 0.0071278092 1.9854059e+10 74000 243.32902 -0.010154484 0 125.76937 0.0058059613 2.313569e+10 Loop time of 20.9026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.133 ns/day, 5.806 hours/ns, 47.841 timesteps/s 46.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27073 | 0.27073 | 0.27073 | 0.0 | 1.30 Neigh | 19.986 | 19.986 | 19.986 | 0.0 | 95.62 Comm | 0.42258 | 0.42258 | 0.42258 | 0.0 | 2.02 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.21475 | 0.21475 | 0.21475 | 0.0 | 1.03 Other | | 0.008087 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.874944731443, Press = 20.5699452440453 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 442.5 | 442.5 | 442.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 243.32902 -0.010154484 0 125.76937 0.0058059613 2.313569e+10 75000 250.62471 -0.0084591346 0 129.54229 0.0051333186 2.695222e+10 Loop time of 23.5026 on 1 procs for 1000 steps with 4000 atoms Performance: 3.676 ns/day, 6.529 hours/ns, 42.548 timesteps/s 45.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33452 | 0.33452 | 0.33452 | 0.0 | 1.42 Neigh | 22.435 | 22.435 | 22.435 | 0.0 | 95.46 Comm | 0.5163 | 0.5163 | 0.5163 | 0.0 | 2.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20886 | 0.20886 | 0.20886 | 0.0 | 0.89 Other | | 0.007555 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 101 ave 101 max 101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2 ave 2 max 2 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2 Ave neighs/atom = 0.0005 Neighbor list builds = 100 Dangilds = 100 flag: Temp = 332.704699916938, Press = 26.1649208896161 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 674.6 | 674.6 | 674.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 334.67072 -0.0018944981 0 172.99319 0.0051750331 3.5704669e+10 76000 335.38691 -0.00029549626 0 173.36499 0.0044551113 4.1564202e+10 Loop time of 33.4206 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.922 timesteps/s 45.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21076 | 0.21076 | 0.21076 | 0.0 | 0.63 Neigh | 32.162 | 32.162 | 32.162 | 0.0 | 96.23 Comm | 0.81111 | 0.81111 | 0.81111 | 0.0 | 2.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.229 | 0.229 | 0.229 | 0.0 | 0.69 Other | | 0.007845 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 84 ave 84 max 84 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.720549423876, Press = 25.7969865187366 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 784.1 | 784.1 | 784.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 335.38691 -0.00029549626 0 173.36499 0.0044551113 4.1564202e+10 77000 330.03698 0 0 170.59985 0.0037689048 4.8348452e+10 Loop time of 38.79 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.775 hours/ns, 25.780 timesteps/s 44.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23763 | 0.23763 | 0.23763 | 0.0 | 0.61 Neigh | 37.183 | 37.183 | 37.183 | 0.0 | 95.86 Comm | 1.0824 | 1.0824 | 1.0824 | 0.0 | 2.79 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.27962 | 0.27962 | 0.27962 | 0.0 | 0.72 Other | | 0.007589 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.703985149511, Press = 25.4392486336815 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 909.4 | 909.4 | 909.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 330.03698 0 0 170.59985 0.0037689048 4.8348452e+10 78000 324.19613 0 0 167.58065 0.0031830872 5.6233412e+10 Loop time of 47.9503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.320 hours/ns, 20.855 timesteps/s 44.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23558 | 0.23558 | 0.23558 | 0.0 | 0.49 Neigh | 46.295 | 46.295 | 46.295 | 0.0 | 96.55 Comm | 1.1829 | 1.1829 | 1.1829 | 0.0 | 2.47 Output | 0.0066881 | 0.0066881 | 0.0066881 | 0.0 | 0.01 Modify | 0.2064 | 0.2064 | 0.2064 | 0.0 | 0.43 Other | | 0.02421 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 77 ave 77 max 77 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.689677421316, Press = 25.0912905636716 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1057 | 1057 | 1057 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 324.19613 0 0 167.58065 0.0031830872 5.6233412e+10 79000 333.23936 0 0 172.2552 0.0028139813 6.538381e+10 Loop time of 56.1194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.589 hours/ns, 17.819 timesteps/s 44.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33846 | 0.33846 | 0.33846 | 0.0 | 0.60 Neigh | 54.267 | 54.267 | 54.267 | 0.0 | 96.70 Comm | 1.2008 | 1.2008 | 1.2008 | 0.0 | 2.14 Output | 0.018515 | 0.018515 | 0.018515 | 0.0 | 0.03 Modify | 0.26745 | 0.26745 | 0.26745 | 0.0 | 0.48 Other | | 0.02667 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.67699777452, Press = 24.7527174467346 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1225 | 1225 | 1225 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 333.23936 0 0 172.2552 0.0028139813 6.538381e+10 80000 333.30673 -3.6320717e-06 0 172.29002 0.0024194757 7.6060099e+10 Loop time of 51.1798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.688 ns/day, 14.217 hours/ns, 19.539 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 | 0.26499 | 0.26499 | 0.26499 | 0.0 | 0.52 Neigh | 50.018 | 50.018 | 50.018 | 0.0 | 97.73 Comm | 0.60751 | 0.60751 | 0.60751 | 0.0 | 1.19 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26982 | 0.26982 | 0.26982 | 0.0 | 0.53 Other | | 0.01932 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 69 ave 69 max 69 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.682573221681, Press = 24.4231554224032 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1423 | 1423 | 1423 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 333.30673 -3.6320717e-06 0 172.29002 0.0024194757 7.6060099e+10 81000 338.68023 0 0 175.06764 0.0021137006 8.8467044e+10 Loop time of 50.45 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.014 hours/ns, 19.822 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 | 0.20875 | 0.20875 | 0.20875 | 0.0 | 0.41 Neigh | 48.898 | 48.898 | 48.898 | 0.0 | 96.92 Comm | 1.1555 | 1.1555 | 1.1555 | 0.0 | 2.29 Output | 0.013503 | 0.013503 | 0.013503 | 0.0 | 0.03 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.30 Other | | 0.02436 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.690183193436, Press = 24.1022498886179 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1653 | 1653 | 1653 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 338.68023 0 0 175.06764 0.0021137006 8.8467044e+10 82000 325.22761 0 0 168.11383 0.0017455323 1.028714e+11 Loop time of 52.3763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.549 hours/ns, 19.093 timesteps/s 58.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21823 | 0.21823 | 0.21823 | 0.0 | 0.42 Neigh | 50.436 | 50.436 | 50.436 | 0.0 | 96.29 Comm | 1.5011 | 1.5011 | 1.5011 | 0.0 | 2.87 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.21534 | 0.21534 | 0.21534 | 0.0 | 0.41 Other | | 0.005919 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.688625907001, Press = 23.7896646221269 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1914 | 1914 | 1914 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 325.22761 0 0 168.11383 0.0017455323 1.028714e+11 83000 332.91168 0 0 172.08582 0.0015379947 1.195114e+11 Loop time of 51.963 on 1 procs for 1000 steps with 4000 atoms Performance: 1.663 ns/day, 14.434 hours/ns, 19.244 timesteps/s 65.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19907 | 0.19907 | 0.19907 | 0.0 | 0.38 Neigh | 49.728 | 49.728 | 49.728 | 0.0 | 95.70 Comm | 1.8536 | 1.8536 | 1.8536 | 0.0 | 3.57 Output | 0.012431 | 0.012431 | 0.012431 | 0.0 | 0.02 Modify | 0.16348 | 0.16348 | 0.16348 | 0.0 | 0.31 Other | | 0.006703 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 64 ave 64 max 64 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.665441728072, Press = 23.4850805504699 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2225 | 2225 | 2225 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 332.91168 0 0 172.08582 0.0015379947 1.195114e+11 84000 334.05605 0 0 172.67735 0.0013276542 1.3892152e+11 Loop time of 59.5923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.553 hours/ns, 16.781 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI taskhreads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21407 | 0.21407 | 0.21407 | 0.0 | 0.39 Neigh | 54.065 | 54.065 | 54.065 | 0.0 | 97.37 Comm | 1.1044 | 1.1044 | 1.1044 | 0.0 | 1.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13693 | 0.13693 | 0.13693 | 0.0 | 0.25 Other | | 0.006985 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 62 ave 62 max 62 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.835907496926, Press = 17.9698370305984 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1980 | 1980 | 1980 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 246.38409 0 0 127.35873 0.0012817811 1.0612897e+11 85000 250.06976 0 0 129.26389 0.0011183894 1.2345346e+11 Loop time of 54.777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.216 hours/ns, 18.256 timesteps/s 64.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23772 | 0.23772 | 0.23772 | 0.0 | 0.43 Neigh | 53.379 | 53.379 | 53.379 | 0.0 | 97.45 Comm | 0.96461 | 0.96461 | 0.96461 | 0.0 | 1.76 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17083 | 0.17083 | 0.17083 | 0.0 | 0.31 Other | | 0.02529 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 59 ave 59 max 59 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.824826489564, Press = 17.7455096777505 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2298 | 2298 | 2298 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 250.06976 0 0 129.26389 0.0011183894 1.2345346e+11 86000 253.46743 0 0 131.02018 0.00097427523 1.4364008e+11 Loop time of 60.265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.740 hours/ns, 16.593 timesteps/s 67.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20314 | 0.20314 | 0.20314 | 0.0 | 0.34 Neigh | 58.825 | 58.825 | 58.825 | 0.0 | 97.61 Comm | 1.0933 | 1.0933 | 1.0933 | 0.0 | 1.81 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13861 | 0.13861 | 0.13861 | 0.0 | 0.23 Other | | 0.005317 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 56 ave 56 max 56 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.825403887144, Press = 17.526712382654 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2667 | 2667 | 2667 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 253.46743 0 0 131.02018 0.00097427523 1.4364008e+11 87000 254.07229 0 0 131.33284 0.00083939414 1.6711926e+11 Loop time of 73.395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.387 hours/ns, 13.625 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 | 0.24906 | 0.24906 | 0.24906 | 0.0 | 0.34 Neigh | 71.277 | 71.277 | 71.277 | 0.0 | 97.11 Comm | 1.6423 | 1.6423 | 1.6423 | 0.0 | 2.24 Output | 0.0056219 | 0.0056219 | 0.0056219 | 0.0 | 0.01 Modify | 0.20555 | 0.20555 | 0.20555 | 0.0 | 0.28 Other | | 0.01532 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 51 ave 51 max 51 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.825811770105, Press = 17.3132433108872 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3093 | 3093 | 3093 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 254.07229 0 0 131.33284 0.00083939414 1.6711926e+11 88000 257.34567 0 0 133.02489 0.00073075101 1.9443864e+11 Loop time of 71.6295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.206 ns/day, 19.897 hours/ns, 13.961 timesteps/s 74.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16181 | 0.16181 | 0.16181 | 0.0 | 0.23 Neigh | 69.976 | 69.976 | 69.976 | 0.0 | 97.69 Comm | 1.3345 | 1.3345 | 1.3345 | 0.0 | 1.86 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.21 Other | | 0.005136 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.832608481297, Press = 17.1049103772376 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3595 | 3595 | 3595 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 257.34567 0 0 133.02489 0.00073075101 1.9443864e+11 89000 245.79662 0 0 127.05505 0.00060017192 2.2611812e+11 Loop time of 85.0731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.631 hours/ns, 11.755 timesteps/s 71.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1955 | 0.1955 | 0.1955 | 0.0 | 0.23 Neigh | 83.023 | 83.023 | 83.023 | 0.0 | 97.59 Comm | 1.7282 | 1.7282 | 1.7282 | 0.0 | 2.03 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.14 Other | | 0.005038 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 46 ave 46 max 46 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1 ave 1 max 1 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1 Ave neighs/atom = 0.00025 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.826969589729, Press = 16.9015305260705 Setting up Verlet run ... Unit style