LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 1.5953 1.5953 1.5953 Created orthogonal box = (0 0 0) to (15.953 15.953 15.953) 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 = 6.13377 ghost atom cutoff = 6.13377 binsize = 3.06689, bins = 6 6 6 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) = 16.23 | 16.23 | 16.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 293.15 -121.44712 0 30.08543 39865.586 4060.0082 1000 293.17426 -30.538003 0 121.00709 81394.473 6062.7779 Loop time of 24.8446 on 1 procs for 1000 steps with 4000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.250 timesteps/s 63.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.438 | 23.438 | 23.438 | 0.0 | 94.34 Neigh | 1.0909 | 1.0909 | 1.0909 | 0.0 | 4.39 Comm | 0.11117 | 0.11117 | 0.11117 | 0.0 | 0.45 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18275 | 0.18275 | 0.18275 | 0.0 | 0.74 Other | | 0.02141 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14670 ave 14670 max 14670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.70368e+06 ave 1.70368e+06 max 1.70368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1703679 Ave neighs/atom = 425.92 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) = 16.23 | 16.23 | 16.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 293.17426 -30.538003 0 121.00709 81394.473 6062.7779 2000 291.63379 -27.524872 0 123.22393 40379.898 8265.3771 Loop time of 17.1202 on 1 procs for 1000 steps with 4000 atoms Performance: 5.047 ns/day, 4.756 hours/ns, 58.411 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.834 | 15.834 | 15.834 | 0.0 | 92.49 Neigh | 1.0517 | 1.0517 | 1.0517 | 0.0 | 6.14 Comm | 0.06701 | 0.06701 | 0.06701 | 0.0 | 0.39 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.87 Other | | 0.01907 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12640 ave 12640 max 12640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.22915e+06 ave 1.22915e+06 max 1.22915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1229153 Ave neighs/atom = 307.288 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 291.63379 -27.524872 0 123.22393 40379.898 8265.3771 3000 293.17165 -23.187788 0 128.35596 25671.031 10616.143 Loop time of 13.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 6.485 ns/day, 3.701 hours/ns, 75.056 timesteps/s 66.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.107 | 12.107 | 12.107 | 0.0 | 90.87 Neigh | 0.94294 | 0.94294 | 0.94294 | 0.0 | 7.08 Comm | 0.063841 | 0.063841 | 0.063841 | 0.0 | 0.48 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19102 | 0.19102 | 0.19102 | 0.0 | 1.43 Other | | 0.01876 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11154 ave 11154 max 11154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 933858 ave 933858 max 933858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 933858 Ave neighs/atom = 233.464 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 293.17165 -23.187788 0 128.35596 25671.031 10616.143 4000 294.02688 -19.661109 0 132.32471 17778.729 13267.097 Loop time of 12.0909 on 1 procs for 1000 steps with 4000 atoms Performance: 7.146 ns/day, 3.359 hours/ns, 82.707 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.942 | 10.942 | 10.942 | 0.0 | 90.50 Neigh | 0.71444 | 0.71444 | 0.71444 | 0.0 | 5.91 Comm | 0.076778 | 0.076778 | 0.076778 | 0.0 | 0.64 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.255 | 0.255 | 0.255 | 0.0 | 2.11 Other | | 0.1027 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9916 ave 9916 max 9916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 743392 ave 743392 max 743392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 743392 Ave neighs/atom = 185.848 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 294.02688 -19.661109 0 132.32471 17778.729 13267.097 5000 291.43908 -15.955741 0 134.69242 13316.19 16302.925 Loop time of 8.63931 on 1 procs for 1000 steps with 4000 atoms Performance: 10.001 ns/day, 2.400 hours/ns, 115.750 timesteps/s 65.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7936 | 7.7936 | 7.7936 | 0.0 | 90.21 Neigh | 0.62379 | 0.62379 | 0.62379 | 0.0 | 7.22 Comm | 0.065912 | 0.065912 | 0.065912 | 0.0 | 0.76 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 1.60 Other | | 0.01805 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9040 ave 9040 max 9040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 595627 ave 595627 max 595627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 595627 Ave neighs/atom = 148.907 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 292.252151551443, Press = 13307.5330758053 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 291.43908 -15.955741 0 134.69242 13316.19 16302.925 6000 293.68023 -13.846789 0 137.95984 10140.233 19839.265 Loop time of 7.22531 on 1 procs for 1000 steps with 4000 atoms Performance: 11.958 ns/day, 2.007 hours/ns, 138.402 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3606 | 6.3606 | 6.3606 | 0.0 | 88.03 Neigh | 0.602 | 0.602 | 0.602 | 0.0 | 8.33 Comm | 0.038955 | 0.038955 | 0.038955 | 0.0 | 0.54 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19151 | 0.19151 | 0.19151 | 0.0 | 2.65 Other | | 0.03221 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 483307 ave 483307 max 483307 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483307 Ave neighs/atom = 120.827 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 293.05805315584, Press = 11845.3376904595 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 293.68023 -13.846789 0 137.95984 10140.233 19839.265 7000 292.3693 -10.563752 0 140.56525 8226.3666 23952.755 Loop time of 5.74146 on 1 procs for 1000 steps with 4000 atoms Performance: 15.048 ns/day, 1.595 hours/ns, 174.172 timesteps/s 63.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0502 | 5.0502 | 5.0502 | 0.0 | 87.96 Neigh | 0.46305 | 0.46305 | 0.46305 | 0.0 | 8.07 Comm | 0.03261 | 0.03261 | 0.03261 | 0.0 | 0.57 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.15144 | 0.15144 | 0.15144 | 0.0 | 2.64 Other | | 0.04414 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7525 ave 7525 max 7525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 396455 ave 396455 max 396455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 396455 Ave neighs/atom = 99.1137 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 293.09465198674, Press = 10547.4944586206 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 292.3693 -10.563752 0 140.56525 8226.3666 23952.755 8000 294.75844 -9.1907392 0 143.17324 6612.2252 28758.075 Loop time of 5.06596 on 1 procs for 1000 steps with 4000 atoms Performance: 17.055 ns/day, 1.407 hours/ns, 197.396 timesteps/s 64.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3825 | 4.3825 | 4.3825 | 0.0 | 86.51 Neigh | 0.41544 | 0.41544 | 0.41544 | 0.0 | 8.20 Comm | 0.043851 | 0.043851 | 0.043851 | 0.0 | 0.87 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.19279 | 0.19279 | 0.19279 | 0.0 | 3.81 Other | | 0.03132 | | | 0.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6816 ave 6816 max 6816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 326794 ave 326794 max 326794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326794 Ave neighs/atom = 81.6985 Neighbor list builds = 16 Dangerousilds = 0 flag: Temp = 273.098325654748, Press = 8822.19844750702 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 274.53263 -9.6733548 0 132.23567 6161.7923 28612.505 9000 270.92747 -7.9781452 0 132.06733 4892.7805 34205.234 Loop time of 4.39763 on 1 procs for 1000 steps with 4000 atoms Performance: 19.647 ns/day, 1.222 hours/ns, 227.395 timesteps/s 61.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7322 | 3.7322 | 3.7322 | 0.0 | 84.87 Neigh | 0.38162 | 0.38162 | 0.38162 | 0.0 | 8.68 Comm | 0.039955 | 0.039955 | 0.039955 | 0.0 | 0.91 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20114 | 0.20114 | 0.20114 | 0.0 | 4.57 Other | | 0.04269 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6498 ave 6498 max 6498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 272151 ave 272151 max 272151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272151 Ave neighs/atom = 68.0378 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.088514988226, Press = 8007.50564198225 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.24 | 16.24 | 16.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 270.92747 -7.9781452 0 132.06733 4892.7805 34205.234 10000 274.31774 -6.6911085 0 135.10684 4116.6285 40761.19 Loop time of 3.54459 on 1 procs for 1000 steps with 4000 atoms Performance: 24.375 ns/day, 0.985 hours/ns, 282.120 timesteps/s 65.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0315 | 3.0315 | 3.0315 | 0.0 | 85.53 Neigh | 0.26416 | 0.26416 | 0.26416 | 0.0 | 7.45 Comm | 0.073433 | 0.073433 | 0.073433 | 0.0 | 2.07 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.14955 | 0.14955 | 0.14955 | 0.0 | 4.22 Other | | 0.0259 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 226982 ave 226982 max 226982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226982 Ave neighs/atom = 56.7455 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.202795752254, Press = 7318.43352844134 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.25 | 16.25 | 16.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 274.31774 -6.6911085 0 135.10684 4116.6285 40761.19 11000 271.18923 -6.0083373 0 134.17245 3297.9426 48424.097 Loop time of 3.55813 on 1 procs for 1000 steps with 4000 atoms Performance: 24.282 ns/day, 0.988 hours/ns, 281.047 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9622 | 2.9622 | 2.9622 | 0.0 | 83.25 Neigh | 0.32368 | 0.32368 | 0.32368 | 0.0 | 9.10 Comm | 0.073008 | 0.073008 | 0.073008 | 0.0 | 2.05 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18399 | 0.18399 | 0.18399 | 0.0 | 5.17 Other | | 0.01518 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5642 ave 5642 max 5642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 189299 ave 189299 max 189299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189299 Ave neighs/atom = 47.3248 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.053806692079, Press = 6722.86609080285 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.25 | 16.25 | 16.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 271.18923 -6.0083373 0 134.17245 3297.9426 48424.097 12000 270.90513 -4.8880148 0 135.14591 2817.4849 57403.027 Loop time of 2.85468 on 1 procs for 1000 steps with 4000 atoms Performance: 30.266 ns/day, 0.793 hours/ns, 350.302 timesteps/s 63.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4191 | 2.4191 | 2.4191 | 0.0 | 84.74 Neigh | 0.27787 | 0.27787 | 0.27787 | 0.0 | 9.73 Comm | 0.024114 | 0.024114 | 0.024114 | 0.0 | 0.84 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.11996 | 0.11996 | 0.11996 | 0.0 | 4.20 Other | | 0.01362 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5188 ave 5188 max 5188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158607 ave 158607 max 158607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158607 Ave neighs/atom = 39.6517 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.021712549182, Press = 6207.16308174913 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.25 | 16.25 | 16.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 270.90513 -4.8880148 0 135.14591 2817.4849 57403.027 13000 272.58568 -4.2197342 0 136.68289 2369.0087 67982.543 Loop time of 2.59627 on 1 procs for 1000 steps with 4000 atoms Performance: 33.279 ns/day, 0.721 hours/ns, 385.168 timesteps/s 59.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1496 | 2.1496 | 2.1496 | 0.0 | 82.80 Neigh | 0.25313 | 0.25313 | 0.25313 | 0.0 | 9.75 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.84 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15899 | 0.15899 | 0.15899 | 0.0 | 6.12 Other | | 0.01277 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4782 ave 4782 max 4782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132009 ave 132009 max 132009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132009 Ave neighs/atom = 33.0022 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.057894499087, Press = 5758.06840080156 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.25 | 16.25 | 16.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 272.58568 -4.2197342 0 136.68289 2369.0087 67982.543 14000 272.59104 -3.6197896 0 137.2856 1942.1071 80347.931 Loop time of 1.69291 on 1 procs for 1000 steps with 4000 atoms Performance: 51.036 ns/day, 0.470 hours/ns, 590.698 timesteps/s 82.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.289 | 1.289 | 1.289 | 0.0 | 76.14 Neigh | 0.17857 | 0.17857 | 0.17857 | 0.0 | 10.55 Comm | 0.034334 | 0.034334 | 0.034334 | 0.0 | 2.03 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17819 | 0.17819 | 0.17819 | 0.0 | 10.53 Other | | 0.01281 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4413 ave 4413 max 4413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111358 ave 111358 max 111358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111358 Ave neighs/atom = 27.8395 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.061498488735, Press = 5360.50129892531 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.26 | 16.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 272.59104 -3.6197896 0 137.2856 1942.1071 80347.931 15000 271.71698 -3.1806081 0 137.27298 1609.997 94884.321 Loop time of 1.3341 on 1 procs for 1000 steps with 4000 atoms Performance: 64.763 ns/day, 0.371 hours/ns, 749.570 timesteps/s 93.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0316 | 1.0316 | 1.0316 | 0.0 | 77.32 Neigh | 0.13672 | 0.13672 | 0.13672 | 0.0 | 10.25 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 1.53 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.13262 | 0.13262 | 0.13262 | 0.0 | 9.94 Other | | 0.01284 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92387 ave 92387 max 92387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92387 Ave neighs/atom = 23.0968 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.113651909525, Press = 5008.20167906138 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.26 | 16.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 271.71698 -3.1806081 0 137.27298 1609.997 94884.321 16000 273.12949 -2.5084448 0 138.67528 1397.0339 111888.39 Loop time of 1.6714 on 1 procs for 1000 steps with 4000 atoms Performance: 51.693 ns/day, 0.464 hours/ns, 598.301 timesteps/s 64.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 78.18 Neigh | 0.14173 | 0.14173 | 0.14173 | 0.0 | 8.48 Comm | 0.028312 | 0.028312 | 0.028312 | 0.0 | 1.69 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.18274 | 0.18274 | 0.18274 | 0.0 | 10.93 Other | | 0.01194 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3862 ave 3862 max 3862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78847 ave 78847 max 78847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78847 Ave neighs/atom = 19.7117 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.069667026185, Press = 4693.51745420461 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.26 | 16.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 273.12949 -2.5084448 0 138.67528 1397.0339 111888.39 17000 280.28609 -2.212562 0 142.67049 1195.997 131824.4 Loop time of 1.43072 on 1 procs for 1000 steps with 4000 atoms Performance: 60.389 ns/day, 0.397 hours/ns, 698.947 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 | 1.0099 | 1.0099 | 1.0099 | 0.0 | 70.59 Neigh | 0.17324 | 0.17324 | 0.17324 | 0.0 | 12.11 Comm | 0.044789 | 0.044789 | 0.044789 | 0.0 | 3.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19127 | 0.19127 | 0.19127 | 0.0 | 13.37 Other | | 0.01148 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 66543 ave 66543 max 66543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66543 Ave neighs/atom = 16.6358 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.115264167123, Press = 4411.30955041525 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 280.28609 -2.212562 0 142.67049 1195.997 131824.4 18000 275.91536 -1.8751121 0 140.74866 1002.7786 155200.81 Loop time of 1.36168 on 1 procs for 1000 steps with 4000 atoms Performance: 63.451 ns/day, 0.378 hours/ns, 734.389 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 73.47 Neigh | 0.14511 | 0.14511 | 0.14511 | 0.0 | 10.66 Comm | 0.015588 | 0.015588 | 0.015588 | 0.0 | 1.14 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.00 Modify | 0.17788 | 0.17788 | 0.17788 | 0.0 | 13.06 Other | | 0.02272 | | | 1.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3406 ave 3406 max 3406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56549 ave 56549 max 56549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56549 Ave neighs/atom = 14.1372 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.129725104933, Press = 4157.12048310783 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 275.91536 -1.8751121 0 140.74866 1002.7786 155200.81 19000 272.99845 -1.443448 0 139.67254 839.52838 182557.81 Loop time of 1.23092 on 1 procs for 1000 steps with 4000 atoms Performance: 70.191 ns/day, 0.342 hours/ns, 812.399 timesteps/s 59.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85619 | 0.85619 | 0.85619 | 0.0 | 69.56 Neigh | 0.15865 | 0.15865 | 0.15865 | 0.0 | 12.89 Comm | 0.014586 | 0.014586 | 0.014586 | 0.0 | 1.18 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.19112 | 0.19112 | 0.19112 | 0.0 | 15.53 Other | | 0.01036 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3242 ave 3242 max 3242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47211 ave 47211 max 47211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47211 Ave neighs/atom = 11.8027 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.1285632144, Press = 3927.09083170789 Setting up Verlet run ... Unit style : metal CuCurrent step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.28 | 16.28 | 16.28 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 292.51548 -1.5461371 0 149.65842 897.3843 183369.34 20000 295.39986 -1.194558 0 151.50097 773.25254 215589.44 Loop time of 1.22741 on 1 procs for 1000 steps with 4000 atoms Performance: 70.392 ns/day, 0.341 hours/ns, 814.724 timesteps/s 55.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.857 | 0.857 | 0.857 | 0.0 | 69.82 Neigh | 0.16203 | 0.16203 | 0.16203 | 0.0 | 13.20 Comm | 0.013585 | 0.013585 | 0.013585 | 0.0 | 1.11 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.15272 | 0.15272 | 0.15272 | 0.0 | 12.44 Other | | 0.04206 | | | 3.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 39623 ave 39623 max 39623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39623 Ave neighs/atom = 9.90575 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 292.943759282736, Press = 3985.88469132724 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.29 | 16.29 | 16.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 295.39986 -1.194558 0 151.50097 773.25254 215589.44 21000 290.95815 -1.1507683 0 149.24879 640.74475 253281.7 Loop time of 1.06865 on 1 procs for 1000 steps with 4000 atoms Performance: 80.850 ns/day, 0.297 hours/ns, 935.758 timesteps/s 55.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74972 | 0.74972 | 0.74972 | 0.0 | 70.16 Neigh | 0.087233 | 0.087233 | 0.087233 | 0.0 | 8.16 Comm | 0.036935 | 0.036935 | 0.036935 | 0.0 | 3.46 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18478 | 0.18478 | 0.18478 | 0.0 | 17.29 Other | | 0.009966 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33399 ave 33399 max 33399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33399 Ave neighs/atom = 8.34975 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 292.96261766386, Press = 3782.01304446047 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 290.95815 -1.1507683 0 149.24879 640.74475 253281.7 22000 291.24849 -0.94387883 0 149.60576 549.0885 297434.02 Loop time of 1.12626 on 1 procs for 1000 steps with 4000 atoms Performance: 76.714 ns/day, 0.313 hours/ns, 887.897 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 | 0.85522 | 0.85522 | 0.85522 | 0.0 | 75.93 Neigh | 0.099484 | 0.099484 | 0.099484 | 0.0 | 8.83 Comm | 0.011979 | 0.011979 | 0.011979 | 0.0 | 1.06 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 13.26 Other | | 0.01017 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2533 ave 22648 max 2648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28857 ave 28857 max 28857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28857 Ave neighs/atom = 7.21425 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.141455928048, Press = 3354.64727549035 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 274.93941 -0.94357091 0 141.17572 517.57487 296014.28 23000 264.05842 -0.95124383 0 135.54355 421.27504 347251.5 Loop time of 1.23137 on 1 procs for 1000 steps with 4000 atoms Performance: 70.166 ns/day, 0.342 hours/ns, 812.103 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 | 0.75482 | 0.75482 | 0.75482 | 0.0 | 61.30 Neigh | 0.1638 | 0.1638 | 0.1638 | 0.0 | 13.30 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 1.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.28631 | 0.28631 | 0.28631 | 0.0 | 23.25 Other | | 0.01203 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2459 ave 2459 max 2459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24470 ave 24470 max 24470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24470 Ave neighs/atom = 6.1175 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.053899073484, Press = 3195.453725651 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.31 | 16.31 | 16.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 264.05842 -0.95124383 0 135.54355 421.27504 347251.5 24000 270.62154 -0.56018694 0 139.32715 372.96979 407148.08 Loop time of 1.08853 on 1 procs for 1000 steps with 4000 atoms Performance: 79.373 ns/day, 0.302 hours/ns, 918.667 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 | 0.67573 | 0.67573 | 0.67573 | 0.0 | 62.08 Neigh | 0.091996 | 0.091996 | 0.091996 | 0.0 | 8.45 Comm | 0.059909 | 0.059909 | 0.059909 | 0.0 | 5.50 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.234 | 0.234 | 0.234 | 0.0 | 21.50 Other | | 0.02687 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2308 ave 2308 max 2308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21070 ave 21070 max 21070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21070 Ave neighs/atom = 5.2675 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.001407237182, Press = 3049.26675104236 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.33 | 16.33 | 16.33 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 270.62154 -0.56018694 0 139.32715 372.96979 407148.08 25000 273.84287 -0.56077487 0 140.9917 318.28283 477410.71 Loop time of 0.999173 on 1 procs for 1000 steps with 4000 atoms Performance: 86.472 ns/day, 0.278 hours/ns, 1000.828 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 | 0.6357 | 0.6357 | 0.6357 | 0.0 | 63.62 Neigh | 0.097546 | 0.097546 | 0.097546 | 0.0 | 9.76 Comm | 0.019247 | 0.019247 | 0.019247 | 0.0 | 1.93 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21969 | 0.21969 | 0.21969 | 0.0 | 21.99 Other | | 0.02696 | | | 2.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2084 ave 2084 max 2084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17531 ave 17531 max 17531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17531 Ave neighs/atom = 4.38275 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.014558978156, Press = 2914.72341948525 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.34 | 16.34 | 16.34 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 273.84287 -0.56077487 0 140.9917 318.28283 477410.71 26000 273.19238 -0.50453854 0 140.7117 272.1111 559322.91 Loop time of 0.549989 on 1 procs for 1000 steps with 4000 atoms Performance: 157.094 ns/day, 0.153 hours/ns, 1818.218 timesteps/s 84.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31789 | 0.31789 | 0.31789 | 0.0 | 57.80 Neigh | 0.061432 | 0.061432 | 0.061432 | 0.0 | 11.17 Comm | 0.011041 | 0.011041 | 0.011041 | 0.0 | 2.01 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14838 | 0.14838 | 0.14838 | 0.0 | 26.98 Other | | 0.01122 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1942 ave 1942 max 1942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14940 ave 14940 max 14940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14940 Ave neighs/atom = 3.735 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 272.947942044813, Press = 2790.44084188034 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.35 | 16.35 | 16.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 273.19238 -0.50453854 0 140.7117 272.1111 559322.91 27000 275.80451 -0.44805968 0 142.11841 233.89019 655322.19 Loop time of 0.834023 on 1 procs for 1000 steps with 4000 atoms Performance: 103.594 ns/day, 0.232 hours/ns, 1199.008 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 | 0.47596 | 0.47596 | 0.47596 | 0.0 | 57.07 Neigh | 0.07408 | 0.07408 | 0.07408 | 0.0 | 8.88 Comm | 0.02601 | 0.02601 | 0.02601 | 0.0 | 3.12 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.24777 | 0.24777 | 0.24777 | 0.0 | 29.71 Other | | 0.01018 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1887 ave 1887 max 1887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12452 ave 12452 max 12452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12452 Ave neighs/atom = 3.113 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.9335362122, Press = 2675.51352683521 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.38 | 16.38 | 16.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 275.80451 -0.44805968 0 142.11841 233.89019 655322.19 28000 277.28051 -0.35794533 0 142.97149 199.95867 767351.12 Loop time of 0.513252 on 1 procs for 1000 steps with 4000 atoms Performance: 168.338 ns/day, 0.143 hours/ns, 1948.361 timesteps/s 72.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31158 | 0.31158 | 0.31158 | 0.0 | 60.71 Neigh | 0.05248 | 0.05248 | 0.05248 | 0.0 | 10.22 Comm | 0.0087757 | 0.0087757 | 0.0087757 | 0.0 | 1.71 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13131 | 0.13131 | 0.13131 | 0.0 | 25.58 Other | | 0.009085 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1812 ave 1812 max 1812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10769 ave 10769 max 10769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10769 Ave neighs/atom = 2.69225 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.91253993144, Press = 2568.91916455271 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.39 | 16.39 | 16.39 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 277.28051 -0.35794533 0 142.97149 199.95867 767351.12 29000 273.39089 -0.23332859 0 141.08552 169.25184 898410.7 Loop time of 0.471266 on 1 procs for 1000 steps with 4000 atoms Performance: 183.336 ns/day, 0.131 hours/ns, 2121.944 timesteps/s 79.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24819 | 0.24819 | 0.24819 | 0.0 | 52.67 Neigh | 0.03657 | 0.03657 | 0.03657 | 0.0 | 7.76 Comm | 0.0091159 | 0.0091159 | 0.0091159 | 0.0 | 1.93 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 32.17 Other | | 0.02576 | | | 5.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1685 ave 1685 max 1685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8941 ave 8941 max 8941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8941 Ave neighs/atom = 2.23525 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.912621485616, Press = 2469.88570037371 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.42 | 16.42 | 16.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 273.39089 -0.23332859 0 141.08552 169.25184 898410.7 30000 274.06427 -0.32778952 0 141.33914 144.12671 1051121.6 Loop time of 0.529518 on 1 procs for 1000 steps with 4000 atoms Performance: 163.167 ns/day, 0.147 hours/ns, 1888.510 timesteps/s 69.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25242 | 0.25242 | 0.25242 | 0.0 | 47.67 Neigh | 0.035502 | 0.035502 | 0.035502 | 0.0 | 6.70 Comm | 0.008842 | 0.008842 | 0.008842 | 0.0 | 1.67 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.22267 | 0.22267 | 0.22267 | 0.0 | 42.05 Other | | 0.01007 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1562 ave 1562 max 1562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7749 ave 7749 max 7749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7749 Ave neighs/atom = 1.93725 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.87684501637, Press = 2377.66981816053 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.45 | 16.45 | 16.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 274.06427 -0.32778952 0 141.33914 144.12671 1051121.6 31000 273.57883 -0.16015344 0 141.25584 123.54521 1229705.2 Loop time of 0.736719 on 1 procs for 1000 steps with 4000 atoms Performance: 117.277 ns/day, 0.205 hours/ns, 1357.370 timesteps/s 49.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40086 | 0.40086 | 0.40086 | 0.0 | 54.41 Neigh | 0.086962 | 0.086962 | 0.086962 | 0.0 | 11.80 Comm | 0.024044 | 0.024044 | 0.024044 | 0.0 | 3.26 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.19819 | 0.19819 | 0.19819 | 0.0 | 26.90 Other | | 0.02665 | | | 3.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1526 ave 1526 max 1526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6634 ave 6634 max 6634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6634 Ave neighs/atom = 1.6585 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.865450639306, Press = 2291.65962137432 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.47 | 16.47 | 16.47 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 273.57883 -0.16015344 0 141.25584 123.54521 1229705.2 32000 274.59787 -0.1652233 0 141.77753 105.92558 1438280.2 Loop time of 0.36202 on 1 procs for 1000 steps with 4000 atoms Performance: 238.661 ns/day, 0.101 hours/ns, 2762.278 timesteps/s 99.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18742 | 0.18742 | 0.18742 | 0.0 | 51.77 Neigh | 0.03122 | 0.03122 | 0.03122 | 0.0 | 8.62 Comm | 0.0085382 | 0.0085382 | 0.0085382 | 0.0 | 2.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.12395 | 0.12395 | 0.12395 | 0.0 | 34.24 Other | | 0.01087 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1401 ave 1401 max 1401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5618 ave 5618 max 5618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5618 Ave neighs/atom = 1.4045 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.854869734989, Press = 2211.28419657027 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.51 | 16.51 | 16.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 274.59787 -0.1652233 0 141.77753 105.92558 1438280.2 33000 275.85761 -0.10694147 0 142.48698 91.012752 1682423 Loop time of 0.333728 on 1 procs for 1000 steps with 4000 atoms Performance: 258.893 ns/day, 0.093 hours/ns, 2996.452 timesteps/s 98.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17199 | 0.17199 | 0.17199 | 0.0 | 51.54 Neigh | 0.02956 | 0.02956 | 0.02956 | 0.0 | 8.86 Comm | 0.0076692 | 0.0076692 | 0.0076692 | 0.0 | 2.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.11468 | 0.11468 | 0.11468 | 0.0 | 34.36 Other | | 0.009815 | | | 2.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1338 ave 1338 max 1338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4842 ave 4842 max 4842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4842 Ave neighs/atom = 1.2105 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.878412578326, Press = 2136.05742934815 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 275.85761 -0.10694147 0 142.48698 91.012752 1682423 34000 266.72941 -0.11726974 0 137.75818 75.104213 1965911.5 Loop time of 0.335074 on 1 procs for 1000 steps with 4000 atoms Performance: 257.853 ns/day, 0.093 hours/ns, 2984.414 timesteps/s 96.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16626 | 0.16626 | 0.16626 | 0.0 | 49.62 Neigh | 0.031075 | 0.031075 | 0.031075 | 0.0 | 9.27 Comm | 0.0075934 | 0.0075934 | 0.0075934 | 0.0 | 2.27 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.11982 | 0.11982 | 0.11982 | 0.0 | 35.76 Other | | 0.01031 | | | 3.08 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: 4070 ave 4070 max 4070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4070 Ave neighs/atom = 1.0175 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.831322664709, Press = 2065.49267392073 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.6 | 16.6 | 16.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 266.72941 -0.11726974 0 137.75818 75.104213 1965911.5 35000 271.73392 -0.16895613 0 140.29339 65.290763 2296659.5 Loop time of 0.347118 on 1 procs for 1000 steps with 4000 atoms Performance: 248.907 ns/day, 0.096 hours/ns, 2880.866 timesteps/s 87.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19148 | 0.19148 | 0.19148 | 0.0 | 55.16 Neigh | 0.030791 | 0.030791 | 0.030791 | 0.0 | 8.87 Comm | 0.0070357 | 0.0070357 | 0.0070357 | 0.0 | 2.03 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.10861 | 0.10861 | 0.10861 | 0.0 | 31.29 Other | | 0.00919 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1225 ave 1225 max 1225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3514 ave 3514 max 3514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3514 Ave neighs/atom = 0.8785 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.799641801036, Press = 1999.22274255088 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.68 | 16.68 | 16.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 271.73392 -0.16895613 0 140.29339 65.290763 2296659.5 36000 273.26537 -0.11068533 0 141.14328 56.217704 2683863.4 Loop time of 0.289131 on 1 procs for 1000 steps with 4000 atoms Performance: 298.827 ns/day, 0.080 hours/ns, 3458.641 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14305 | 0.14305 | 0.14305 | 0.0 | 49.48 Neigh | 0.027569 | 0.027569 | 0.027569 | 0.0 | 9.54 Comm | 0.0062401 | 0.0062401 | 0.0062401 | 0.0 | 2.16 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.01 Modify | 0.10333 | 0.10333 | 0.10333 | 0.0 | 35.74 Other | | 0.008922 | | | 3.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1141 ave 1141 max 1141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3009 ave 3009 max 3009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3009 Ave neighs/atom = 0.75225 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.80734607659, Press = 1936.89514895641 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.73 | 16.73 | 16.73 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 273.26537 -0.11068533 0 141.14328 56.217704 2683863.4 37000 274.38149 -0.11491536 0 141.71598 48.321343 3135231.1 Loop time of 0.291426 on 1 procs for 1000 steps with 4000 atoms Performance: 296.473 ns/day, 0.081 hours/ns, 3431.403 timesteps/s 100.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14131 | 0.14131 | 0.14131 | 0.0 | 48.49 Neigh | 0.028013 | 0.028013 | 0.028013 | 0.0 | 9.61 Comm | 0.0062239 | 0.0062239 | 0.0062239 | 0.0 | 2.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.01 Modify | 0.10659 | 0.10659 | 0.10659 | 0.0 | 36.58 Other | | 0.009249 | | | 3.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1089 ave 1089 max 1089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2562 ave 2562 max 2562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2562 Ave neighs/atom = 0.6405 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.799778331347, Press = 1878.17485694381 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.8 | 16.8 | 16.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 274.38149 -0.11491536 0 141.71598 48.321343 3135231.1 38000 275.88825 -0.037083562 0 142.57267 41.650401 3662539.4 Loop time of 0.511607 on 1 procs for 1000 steps with 4000 atoms Performance: 168.880 ns/day, 0.142 hours/ns, 1954.625 timesteps/s 57.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25172 | 0.25172 | 0.25172 | 0.0 | 49.20 Neigh | 0.053738 | 0.053738 | 0.053738 | 0.0 | 10.50 Comm | 0.0064206 | 0.0064206 | 0.0064206 | 0.0 | 1.25 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.19026 | 0.19026 | 0.19026 | 0.0 | 37.19 Other | | 0.009446 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1023 ave 1023 max 1023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2167 ave 2167 max 2167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2167 Ave neighs/atom = 0.54175 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 272.819835644996, Press = 1822.78047021307 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.9 | 16.9 | 16.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 275.88825 -0.037083562 0 142.57267 41.650401 3662539.4 39000 265.15514 -0.060909514 0 137.00079 34.282948 4276427.6 Loop time of 0.59311 on 1 procs for 1000 steps with 4000 atoms Performance: 145.673 ns/day, 0.165 hours/ns, 1686.028 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 | 0.27454 | 0.27454 | 0.27454 | 0.0 | 46.29 Neigh | 0.029239 | 0.029239 | 0.029239 | 0.0 | 4.93 Comm | 0.011078 | 0.011078 | 0.011078 | 0.0 | 1.87 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.26871 | 0.26871 | 0.26871 | 0.0 | 45.31 Other | | 0.009517 | | | 1.60 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: 1861 ave 1861 max 1861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1861 Ave neighs/atom = 0.46525 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.803700922761, Press = 1770.4424208711 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.97 | 16.97 | 16.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 265.15514 -0.060909514 0 137.00079 34.282948 4276427.6 40000 274.10531 -0.079460357 0 141.60868 30.296551 4991407 Loop time of 0.30559 on 1 procs for 1000 steps with 4000 atoms Performance: 282.732 ns/day, 0.085 hours/ns, 3272.357 timesteps/s 86.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12211 | 0.12211 | 0.12211 | 0.0 | 39.96 Neigh | 0.02726 | 0.02726 | 0.02726 | 0.0 | 8.92 Comm | 0.0051715 | 0.0051715 | 0.0051715 | 0.0 | 1.69 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.13621 | 0.13621 | 0.13621 | 0.0 | 44.57 Other | | 0.01481 | | | 4.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 885 ave 885 max 885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1634 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1634 Ave neighs/atom = 0.4085 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 272.800610631567, Press = 1720.93233250593 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.09 | 17.09 | 17.09 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 274.10531 -0.079460357 0 141.60868 30.296551 4991407 41000 274.01825 -0.041937235 0 141.6012 25.999812 5824147.9 Loop time of 0.34182 on 1 procs for 1000 steps with 4000 atoms Performance: 252.765 ns/day, 0.095 hours/ns, 2925.516 timesteps/s 79.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13602 | 0.13602 | 0.13602 | 0.0 | 39.79 Neigh | 0.061387 | 0.061387 | 0.061387 | 0.0 | 17.96 Comm | 0.0058346 | 0.0058346 | 0.0058346 | 0.0 | 1.71 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.01 Modify | 0.12914 | 0.12914 | 0.12914 | 0.0 | 37.78 Other | | 0.009416 | | | 2.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1390 ave 1390 max 1390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1390 Ave neighs/atom = 0.3475 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 272.772121232959, Press = 1674.0331361037 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.23 | 17.23 | 17.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 274.01825 -0.041937235 0 141.6012 25.999812 5824147.9 42000 273.8028 -0.050632486 0 141.48114 22.246278 6795256.6 Loop time of 0.309765 on 1 procs for 1000 steps with 4000 atoms Performance: 278.921 ns/day, 0.086 hours/ns, 3228.255 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14903 | 0.14903 | 0.14903 | 0.0 | 48.11 Neigh | 0.032031 | 0.032031 | 0.032031 | 0.0 | 10.34 Comm | 0.0047641 | 0.0047641 | 0.0047641 | 0.0 | 1.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.11532 | 0.11532 | 0.11532 | 0.0 | 37.23 Other | | 0.008579 | | | 2.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 801 ave 801 max 801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1166 ave 1166 max 1166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1166 Ave neighs/atom = 0.2915 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 272.75707926979, Press = 1629.55555968529 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.38 | 17.38 | 17.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 273.8028 -0.050632486 0 141.48114 22.246278 6795256.6 43000 277.37192 -0.031943374 0 143.34474 19.313673 7929753.5 Loop time of 0.276853 on 1 procs for 1000 steps with 4000 atoms Performance: 312.079 ns/day, 0.077 hours/ns, 3612.024 timesteps/s 99.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11791 | 0.11791 | 0.11791 | 0.0 | 42.59 Neigh | 0.035865 | 0.035865 | 0.035865 | 0.0 | 12.95 Comm | 0.004916 | 0.004916 | 0.004916 | 0.0 | 1.78 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.10926 | 0.10926 | 0.10926 | 0.0 | 39.46 Other | | 0.008883 | | | 3.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 762 ave 762 max 762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1035 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1035 Ave neighs/atom = 0.25875 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.771713040749, Press = 1587.325462553 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.59 | 17.59 | 17.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 277.37192 -0.031943374 0 143.34474 19.313673 7929753.5 44000 264.64869 -0.03077563 0 136.76913 15.788446 9250043.6 Loop time of 0.554061 on 1 procs for 1000 steps with 4000 atoms Performance: 155.940 ns/day, 0.154 hours/ns, 1804.856 timesteps/s 50.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19475 | 0.19475 | 0.19475 | 0.0 | 35.15 Neigh | 0.11887 | 0.11887 | 0.11887 | 0.0 | 21.45 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 3.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2107 | 0.2107 | 0.2107 | 0.0 | 38.03 Other | | 0.009326 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 711 ave 711 max 711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 928 ave 928 max 928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928 Ave neighs/atom = 0.232 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 272.763279183331, Press = 1547.17867515746 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.77 | 17.77 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 264.64869 -0.03077563 0 136.76913 15.788446 9250043.6 45000 273.45306 -0.022122032 0 141.32886 14.004502 10784772 Loop time of 0.515334 on 1 procs for 1000 steps with 4000 atoms Performance: 167.658 ns/day, 0.143 hours/ns, 1940.489 timesteps/s 56.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21538 | 0.21538 | 0.21538 | 0.0 | 41.79 Neigh | 0.050698 | 0.050698 | 0.050698 | 0.0 | 9.84 Comm | 0.01923 | 0.01923 | 0.01923 | 0.0 | 3.73 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.22016 | 0.22016 | 0.22016 | 0.0 | 42.72 Other | | 0.009849 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 693 ave 693 max 693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777 ave 777 max 777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777 Ave neighs/atom = 0.19425 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.757244865517, Press = 1508.97166939667 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.04 | 18.04 | 18.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 273.45306 -0.022122032 0 141.32886 14.004502 10784772 46000 272.77448 -0.030370631 0 140.96985 11.970299 12577068 Loop time of 0.304734 on 1 procs for 1000 steps with 4000 atoms Performance: 283.526 ns/day, 0.085 hours/ns, 3281.551 timesteps/s 99.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12296 | 0.12296 | 0.12296 | 0.0 | 40.35 Neigh | 0.042945 | 0.042945 | 0.042945 | 0.0 | 14.09 Comm | 0.0054107 | 0.0054107 | 0.0054107 | 0.0 | 1.78 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 40.54 Other | | 0.009855 | | | 3.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 673 ave 673 max 673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662 Ave neighs/atom = 0.1655 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 272.762145379734, Press = 1472.5721275207 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 272.77448 -0.030370631 0 140.96985 11.970299 12577068 47000 273.98784 -0.017825014 0 141.60959 10.323631 14658553 Loop time of 0.420516 on 1 procs for 1000 steps with 4000 atoms Performance: 205.462 ns/day, 0.117 hours/ns, 2378.031 timesteps/s 73.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19876 | 0.19876 | 0.19876 | 0.0 | 47.26 Neigh | 0.046818 | 0.046818 | 0.046818 | 0.0 | 11.13 Comm | 0.0051961 | 0.0051961 | 0.0051961 | 0.0 | 1.24 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.15987 | 0.15987 | 0.15987 | 0.0 | 38.02 Other | | 0.009854 | | | 2.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 507 ave 507 max 507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 507 Ave neighs/atom = 0.12675 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 272.743109663184, Press = 1437.85703333541 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.57 | 18.57 | 18.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 273.98784 -0.017825014 0 141.60959 10.323631 14658553 48000 276.94701 -0.02170309 0 143.13534 8.9458157 17086690 Loop time of 0.59411 on 1 procs for 1000 steps with 4000 atoms Performance: 145.428 ns/day, 0.165 hours/ns, 1683.190 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 | 0.24243 | 0.24243 | 0.24243 | 0.0 | 40.81 Neigh | 0.13556 | 0.13556 | 0.13556 | 0.0 | 22.82 Comm | 0.020383 | 0.020383 | 0.020383 | 0.0 | 3.43 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.18667 | 0.18667 | 0.18667 | 0.0 | 31.42 Other | | 0.009049 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 580 ave 580 max 580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 480 Ave neighs/atom = 0.12 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 272.746703433939, Press = 1404.71709433806 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 18.92 | 18.92 | 18.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 276.94701 -0.02170309 0 143.13534 8.9458157 17086690 49000 264.39971 -0.030458418 0 136.64075 7.3303963 19910266 Loop time of 0.685659 on 1 procs for 1000 steps with 4000 atoms Performance: 126.010 ns/day, 0.190 hours/ns, 1458.451 timesteps/s 49.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24648 | 0.24648 | 0.24648 | 0.0 | 35.95 Neigh | 0.14827 | 0.14827 | 0.14827 | 0.0 | 21.62 Comm | 0.0052562 | 0.0052562 | 0.0052562 | 0.0 | 0.77 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27486 | 0.27486 | 0.27486 | 0.0 | 40.09 Other | | 0.01078 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 554 ave 554 max 554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 402 ave 402 max 402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402 Ave neighs/atom = 0.1005 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 272.731441805624, Press = 1373.04897160486 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.5 | 19.5 | 19.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 264.39971 -0.030458418 0 136.64075 7.3303963 19910266 50000 273.46902 -0.020033466 0 141.3392 6.5095607 23193743 Loop time of 0.626953 on 1 procs for 1000 steps with 4000 atoms Performance: 137.809 ns/day, 0.174 hours/ns, 1595.016 timesteps/s 50.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25843 | 0.25843 | 0.25843 | 0.0 | 41.22 Neigh | 0.091593 | 0.091593 | 0.091593 | 0.0 | 14.61 Comm | 0.0046668 | 0.0046668 | 0.0046668 | 0.0 | 0.74 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.2623 | 0.2623 | 0.2623 | 0.0 | 41.84 Other | | 0.009945 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 541 ave 541 max 541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 0.086 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 272.724987411165, Press = 1342.75976405787 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.82 | 19.82 | 19.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 273.46902 -0.020033466 0 141.3392 6.5095607 23193743 51000 273.31278 -0.0089687622 0 141.2695 5.5858219 27021653 Loop time of 0.714876 on 1 procs for 1000 steps with 4000 atoms Performance: 120.860 ns/day, 0.199 hours/ns, 1398.844 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22291 | 0.22291 | 0.22291 | 0.0 | 31.18 Neigh | 0.18008 | 0.18008 | 0.18008 | 0.0 | 25.19 Comm | 0.017353 | 0.017353 | 0.017353 | 0.0 | 2.43 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2671 | 0.2671 | 0.2671 | 0.0 | 37.36 Other | | 0.02741 | | | 3.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 543 ave 543 max 543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290 Ave neighs/atom = 0.0725 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 272.724597628329, Press = 1313.7631876803 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 20.4 | 20.4 | 20.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 273.31278 -0.0089687622 0 141.2695 5.5858219 27021653 52000 276.90417 -0.011665718 0 143.12324 4.856054 31481111 Loop time of 0.378713 on 1 procs for 1000 steps with 4000 atoms Performance: 228.141 ns/day, 0.105 hours/ns, 2640.523 timesteps/s 75.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13317 | 0.13317 | 0.13317 | 0.0 | 35.16 Neigh | 0.071287 | 0.071287 | 0.071287 | 0.0 | 18.82 Comm | 0.0038905 | 0.0038905 | 0.0038905 | 0.0 | 1.03 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.01 Modify | 0.14652 | 0.14652 | 0.14652 | 0.0 | 38.69 Other | | 0.02382 | | | 6.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 497 ave 497 max 497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237 ave 237 max 237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 237 Ave neighs/atom = 0.05925 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 272.733581820987, Press = 1285.98000867412 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.03 | 21.03 | 21.03 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 276.90417 -0.011665718 0 143.12324 4.856054 31481111 53000 264.71973 -0.02257329 0 136.81405 3.9853605 36672219 Loop time of 0.304888 on 1 procs for 1000 steps with 4000 atoms Performance: 283.383 ns/day, 0.085 hours/ns, 3279.893 timesteps/s 97.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10304 | 0.10304 | 0.10304 | 0.0 | 33.80 Neigh | 0.08446 | 0.08446 | 0.08446 | 0.0 | 27.70 Comm | 0.0039523 | 0.0039523 | 0.0039523 | 0.0 | 1.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.10518 | 0.10518 | 0.10518 | 0.0 | 34.50 Other | | 0.008214 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 474 ave 474 max 474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203 Ave neighs/atom = 0.05075 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 272.739941625108, Press = 1259.33677534559 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.88 | 21.88 | 21.88 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 264.71973 -0.02257329 0 136.81405 3.9853605 36672219 54000 270.31691 -0.0036216171 0 139.72625 3.4961642 42685632 Loop time of 0.442319 on 1 procs for 1000 steps with 4000 atoms Performance: 195.334 ns/day, 0.123 hours/ns, 2260.812 timesteps/s 71.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17192 | 0.17192 | 0.17192 | 0.0 | 38.87 Neigh | 0.11371 | 0.11371 | 0.11371 | 0.0 | 25.71 Comm | 0.004113 | 0.004113 | 0.004113 | 0.0 | 0.93 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14353 | 0.14353 | 0.14353 | 0.0 | 32.45 Other | | 0.00903 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 465 ave 465 max 465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182 ave 182 max 182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 182 Ave neighs/atom = 0.0455 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 272.722062785681, Press = 1233.76569792963 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 22.82 | 22.82 | 22.82 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 270.31691 -0.0036216171 0 139.72625 3.4961642 42685632 55000 272.83824 0.0025301458 0 141.03571 3.0328926 49699729 Loop time of 0.31735 on 1 procs for 1000 steps with 4000 atoms Performance: 272.255 ns/day, 0.088 hours/ns, 3151.096 timesteps/s 99.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10014 | 0.10014 | 0.10014 | 0.0 | 31.56 Neigh | 0.10151 | 0.10151 | 0.10151 | 0.0 | 31.99 Comm | 0.0036826 | 0.0036826 | 0.0036826 | 0.0 | 1.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.10362 | 0.10362 | 0.10362 | 0.0 | 32.65 Other | | 0.008375 | | | 2.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 395 ave 395 max 395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156 ave 156 max 156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156 Ave neighs/atom = 0.039 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 272.727158878891, Press = 1209.20498497847 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 23.68 | 23.68 | 23.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 272.83824 0.0025301458 0 141.03571 3.0328926 49699729 56000 271.86479 -0.0061029341 0 140.52388 2.5947216 57844686 Loop time of 0.672718 on 1 procs for 1000 steps with 4000 atoms Performance: 128.434 ns/day, 0.187 hours/ns, 1486.507 timesteps/s 51.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15476 | 0.15476 | 0.15476 | 0.0 | 23.00 Neigh | 0.29846 | 0.29846 | 0.29846 | 0.0 | 44.37 Comm | 0.020024 | 0.020024 | 0.020024 | 0.0 | 2.98 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18143 | 0.18143 | 0.18143 | 0.0 | 26.97 Other | | 0.01801 | | | 2.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 387 ave 387 max 387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134 ave 134 max 134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134 Ave neighs/atom = 0.0335 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 272.712070530945, Press = 1185.59633777167 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 271.86479 -0.0061029341 0 140.52388 2.5947216 57844686 57000 276.18947 -0.0016724032 0 142.76379 2.2650926 67319361 Loop time of 0.567422 on 1 procs for 1000 steps with 4000 atoms Performance: 152.268 ns/day, 0.158 hours/ns, 1762.356 timesteps/s 67.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13183 | 0.13183 | 0.13183 | 0.0 | 23.23 Neigh | 0.23723 | 0.23723 | 0.23723 | 0.0 | 41.81 Comm | 0.0036728 | 0.0036728 | 0.0036728 | 0.0 | 0.65 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.18561 | 0.18561 | 0.18561 | 0.0 | 32.71 Other | | 0.00907 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 349 ave 349 max 349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 0.034 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 272.708092261673, Press = 1162.88647479752 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 26.25 | 26.25 | 26.25 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 276.18947 -0.0016724032 0 142.76379 2.2650926 67319361 58000 266.19564 0.023800305 0 137.62334 1.8788899 78363067 Loop time of 0.549762 on 1 procs for 1000 steps with 4000 atoms Performance: 157.159 ns/day, 0.153 hours/ns, 1818.969 timesteps/s 69.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17502 | 0.17502 | 0.17502 | 0.0 | 31.84 Neigh | 0.22631 | 0.22631 | 0.22631 | 0.0 | 41.16 Comm | 0.003655 | 0.003655 | 0.003655 | 0.0 | 0.66 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.13602 | 0.13602 | 0.13602 | 0.0 | 24.74 Other | | 0.008734 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99 ave 99 max 99 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99 Ave neighs/atom = 0.02475 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 272.716881526985, Press = 1141.025672346 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 27.86 | 27.86 | 27.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 266.19564 0.023800305 0 137.62334 1.8788899 78363067 59000 267.41512 -0.0042644084 0 138.22564 1.6198167 91149150 Loop time of 0.632625 on 1 procs for 1000 steps with 4000 atoms Performance: 136.574 ns/day, 0.176 hours/ns, 1580.715 timesteps/s 63.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14278 | 0.14278 | 0.14278 | 0.0 | 22.57 Neigh | 0.30961 | 0.30961 | 0.30961 | 0.0 | 48.94 Comm | 0.0035188 | 0.0035188 | 0.0035188 | 0.0 | 0.56 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15233 | 0.15233 | 0.15233 | 0.0 | 24.08 Other | | 0.02435 | | | 3.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 303 ave 303 max 303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86 ave 86 max 86 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86 Ave neighs/atom = 0.0215 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 272.700498611635, Press = 1119.96747241706 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 29.63 | 29.63 | 29.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 267.41512 -0.0042644084 0 138.22564 1.6198167 91149150 60000 273.3381 -0.0038103649 0 141.28775 1.4239658 1.0602135e+08 Loop time of 0.702523 on 1 procs for 1000 steps with 4000 atoms Performance: 122.985 ns/day, 0.195 hours/ns, 1423.441 timesteps/s 60.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15605 | 0.15605 | 0.15605 | 0.0 | 22.21 Neigh | 0.38507 | 0.38507 | 0.38507 | 0.0 | 54.81 Comm | 0.0035851 | 0.0035851 | 0.0035851 | 0.0 | 0.51 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 21.27 Other | | 0.008345 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 301 ave 301 max 301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71 ave 71 max 71 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71 Ave neighs/atom = 0.01775 Neighbor list builds = 45 Dangerous builds = 0 flag: Temp = 272.695308949822, Press = 1099.66916975086 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 31.85 | 31.85 | 31.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 273.3381 -0.0038103649 0 141.28775 1.4239658 1.0602135e+08 61000 275.51074 -0.0037759645 0 142.41084 1.2331301 1.2334874e+08 Loop time of 0.80917 on 1 procs for 1000 steps with 4000 atoms Performance: 106.776 ns/day, 0.225 hours/ns, 1235.834 timesteps/s 61.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13205 | 0.13205 | 0.13205 | 0.0 | 16.32 Neigh | 0.54383 | 0.54383 | 0.54383 | 0.0 | 67.21 Comm | 0.0037074 | 0.0037074 | 0.0037074 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12058 | 0.12058 | 0.12058 | 0.0 | 14.90 Other | | 0.008981 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 311 ave 311 max 311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 47 ave 47 max 47 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47 Ave neighs/atom = 0.01175 Neighbor list builds = 47 Dangerous builds = 0 flag: Temp = 272.702030276959, Press = 1080.09073824872 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 34.64 | 34.64 | 34.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 275.51074 -0.0037759645 0 142.41084 1.2331301 1.2334874e+08 62000 270.16789 -0.0013065811 0 139.65154 1.0392569 1.4352718e+08 Loop time of 1.00072 on 1 procs for 1000 steps with 4000 atoms Performance: 86.337 ns/day, 0.278 hours/ns, 999.276 timesteps/s 54.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23554 | 0.23554 | 0.23554 | 0.0 | 23.54 Neigh | 0.57541 | 0.57541 | 0.57541 | 0.0 | 57.50 Comm | 0.0037966 | 0.0037966 | 0.0037966 | 0.0 | 0.38 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.17683 | 0.17683 | 0.17683 | 0.0 | 17.67 Other | | 0.009131 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 296 ave 296 max 296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 0.012 Neighbor list builds = 49 Dangerous builds = 0 flag: Temp = 272.719221921488, Press = 1061.19486595116 Setting up Verlet run ... Unit style : metal Current step : 62000 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 62000 270.16789 -0.0013065811 0 139.65154 1.0392569 1.4352718e+08 63000 265.41472 -0.00020086773 0 137.19567 0.87829006 1.6684755e+08 Loop time of 0.910513 on 1 procs for 1000 steps with 4000 atoms Performance: 94.892 ns/day, 0.253 hours/ns, 1098.282 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16159 | 0.16159 | 0.16159 | 0.0 | 17.75 Neigh | 0.60345 | 0.60345 | 0.60345 | 0.0 | 66.28 Comm | 0.0037556 | 0.0037556 | 0.0037556 | 0.0 | 0.41 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.13278 | 0.13278 | 0.13278 | 0.0 | 14.58 Other | | 0.008915 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 282 ave 282 max 282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 45 ave 45 max 45 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45 Ave neighs/atom = 0.01125 Neighbor list builds = 51 Dangerous builds = 0 flag: Temp = 272.697995343186, Press = 1042.94657406921 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 40.38 | 40.38 | 40.38 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 265.41472 -0.00020086773 0 137.19567 0.87829006 1.6684755e+08 64000 271.24632 -0.00039027669 0 140.2099 0.77216354 1.9394824e+08 Loop time of 1.44335 on 1 procs for 1000 steps with 4000 atoms Performance: 59.861 ns/day, 0.401 hours/ns, 692.831 timesteps/s 46.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1648 | 0.1648 | 0.1648 | 0.0 | 11.42 Neigh | 1.0589 | 1.0589 | 1.0589 | 0.0 | 73.36 Comm | 0.020405 | 0.020405 | 0.020405 | 0.0 | 1.41 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19011 | 0.19011 | 0.19011 | 0.0 | 13.17 Other | | 0.009139 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 265 ave 265 max 265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31 Ave neighs/atom = 0.00775 Neighbor list builds = 53 Dangerous builds = 0 flag: Temp = 272.688540898147, Press = 1025.31356506434 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 44.08 | 44.08 | 44.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 271.24632 -0.00039027669 0 140.2099 0.77216354 1.9394824e+08 65000 274.90343 -0.0023370684 0 142.09836 0.67329746 2.2541873e+08 Loop time of 1.42692 on 1 procs for 1000 steps with 4000 atoms Performance: 60.550 ns/day, 0.396 hours/ns, 700.810 timesteps/s 61.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15971 | 0.15971 | 0.15971 | 0.0 | 11.19 Neigh | 1.0264 | 1.0264 | 1.0264 | 0.0 | 71.93 Comm | 0.018828 | 0.018828 | 0.018828 | 0.0 | 1.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20286 | 0.20286 | 0.20286 | 0.0 | 14.22 Other | | 0.0191 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 251 ave 251 max 251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43 ave 43 max 43 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43 Ave neighs/atom = 0.01075 Neighbor list builds = 56 Dangerous builds = 0 flag: Temp = 272.677365401431, Press = 1008.265397803 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 48.61 | 48.61 | 48.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 274.90343 -0.0023370684 0 142.09836 0.67329746 2.2541873e+08 66000 274.18441 -0.00016187751 0 141.72886 0.57776989 2.620121e+08 Loop time of 1.212 on 1 procs for 1000 steps with 4000 atoms Performance: 71.287 ns/day, 0.337 hours/ns, 825.082 timesteps/s 77.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10768 | 0.10768 | 0.10768 | 0.0 | 8.88 Neigh | 0.91889 | 0.91889 | 0.91889 | 0.0 | 75.82 Comm | 0.0044992 | 0.0044992 | 0.0044992 | 0.0 | 0.37 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.13558 | 0.13558 | 0.13558 | 0.0 | 11.19 Other | | 0.04534 | | | 3.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 225 ave 225 max 225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31 ave 31 max 31 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31 Ave neighs/atom = 0.00775 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 272.669834519774, Press = 991.773636399943 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 53.61 | 53.61 | 53.61 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 274.18441 -0.00016187751 0 141.72886 0.57776989 2.620121e+08 67000 276.19944 -0.0002420242 0 142.77037 0.50066398 3.0458548e+08 Loop time of 1.23922 on 1 procs for 1000 steps with 4000 atoms Performance: 69.721 ns/day, 0.344 hours/ns, 806.958 timesteps/s 85.2% CPU use with 1 MPI tasks x no OpenMsks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1439 | 0.1439 | 0.1439 | 0.0 | 10.13 Neigh | 1.0589 | 1.0589 | 1.0589 | 0.0 | 74.53 Comm | 0.018592 | 0.018592 | 0.018592 | 0.0 | 1.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18901 | 0.18901 | 0.18901 | 0.0 | 13.30 Other | | 0.01037 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 214 ave 214 max 214 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 = 59 Dangerous builds = 0 flag: Temp = 333.044291463279, Press = 1187.15152991423 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 60.26 | 60.26 | 60.26 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 337.82146 -0.0010052964 0 174.62273 0.60198142 3.0983602e+08 68000 336.09709 -0.00044611218 0 173.73194 0.51534975 3.6007607e+08 Loop time of 2.32611 on 1 procs for 1000 steps with 4000 atoms Performance: 37.144 ns/day, 0.646 hours/ns, 429.902 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 | 0.23405 | 0.23405 | 0.23405 | 0.0 | 10.06 Neigh | 1.7746 | 1.7746 | 1.7746 | 0.0 | 76.29 Comm | 0.0042949 | 0.0042949 | 0.0042949 | 0.0 | 0.18 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.28988 | 0.28988 | 0.28988 | 0.0 | 12.46 Other | | 0.02327 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 220 ave 220 max 220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33 ave 33 max 33 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33 Ave neighs/atom = 0.00825 Neighbor list builds = 61 Dangerous builds = 0 flag: Temp = 333.040082973629, Press = 1168.34643987555 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 67.01 | 67.01 | 67.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 336.09709 -0.00044611218 0 173.73194 0.51534975 3.6007607e+08 69000 327.37679 -2.6827292e-05 0 169.22474 0.43222321 4.1819084e+08 Loop time of 2.66959 on 1 procs for 1000 steps with 4000 atoms Performance: 32.365 ns/day, 0.742 hours/ns, 374.589 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24276 | 0.24276 | 0.24276 | 0.0 | 9.09 Neigh | 2.2061 | 2.2061 | 2.2061 | 0.0 | 82.64 Comm | 0.0047524 | 0.0047524 | 0.0047524 | 0.0 | 0.18 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.19283 | 0.19283 | 0.19283 | 0.0 | 7.22 Other | | 0.02313 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 208 ave 208 max 208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 18 ave 18 max 18 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18 Ave neighs/atom = 0.0045 Neighbor list builds = 65 Dangerous builds = 0 flag: Temp = 333.011651341473, Press = 1150.12686251718 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 75.12 | 75.12 | 75.12 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 327.37679 -2.6827292e-05 0 169.22474 0.43222321 4.1819084e+08 70000 333.93018 -0.00039671211 0 172.61189 0.37948937 4.8583422e+08 Loop time of 1.82414 on 1 procs for 1000 steps with 4000 atoms Performance: 47.365 ns/day, 0.507 hours/ns, 548.205 timesteps/s 84.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14116 | 0.14116 | 0.14116 | 0.0 | 7.74 Neigh | 1.5266 | 1.5266 | 1.5266 | 0.0 | 83.69 Comm | 0.0044842 | 0.0044842 | 0.0044842 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14096 | 0.14096 | 0.14096 | 0.0 | 7.73 Other | | 0.0109 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 179 ave 179 max 179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20 ave 20 max 20 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20 Ave neighs/atom = 0.005 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 333.009854154474, Press = 1132.46605035645 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 84.84 | 84.84 | 84.84 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 333.93018 -0.00039671211 0 172.61189 0.37948937 4.8583422e+08 71000 334.32446 -0.00021009251 0 172.81589 0.32710438 5.6430669e+08 Loop time of 2.34301 on 1 procs for 1000 steps with 4000 atoms Performance: 36.876 ns/day, 0.651 hours/ns, 426.801 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16011 | 0.16011 | 0.16011 | 0.0 | 6.83 Neigh | 1.93 | 1.93 | 1.93 | 0.0 | 82.37 Comm | 0.0039475 | 0.0039475 | 0.0039475 | 0.0 | 0.17 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23996 | 0.23996 | 0.23996 | 0.0 | 10.24 Other | | 0.008978 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 164 ave 164 max 164 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 = 71 Dangerous builds = 0 flag: Temp = 332.996123407831, Press = 1115.33873322501 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 95.56 | 95.56 | 95.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 334.32446 -0.00021009251 0 172.81589 0.32710438 5.6430669e+08 72000 338.29633 -0.0018063767 0 174.8674 0.28491886 6.5554112e+08 Loop time of 3.59381 on 1 procs for 1000 steps with 4000 atoms Performance: 24.041 ns/day, 0.998 hours/ns, 278.256 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24479 | 0.24479 | 0.24479 | 0.0 | 6.81 Neigh | 3.0977 | 3.0977 | 3.0977 | 0.0 | 86.20 Comm | 0.0043521 | 0.0043521 | 0.0043521 | 0.0 | 0.12 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0.22399 | 0.22399 | 0.22399 | 0.0 | 6.23 Other | | 0.02292 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 155 ave 155 max 155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10 ave 10 max 10 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10 Ave neighs/atom = 0.0025 Neighbor list builds = 75 Dangerous builds = 0 flag: Temp = 332.999877002719, Press = 1098.72120645442 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 108.3 | 108.3 | 108.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 338.29633 -0.0018063767 0 174.8674 0.28491886 6.5554112e+08 73000 331.23735 -0.00021698811 0 171.22012 0.24018218 7.6143338e+08 Loop time of 3.23141 on 1 procs for 1000 steps with 4000 atoms Performance: 26.738 ns/day, 0.898 hours/ns, 309.463 timesteps/s 68.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14003 | 0.14003 | 0.14003 | 0.0 | 4.33 Neigh | 2.8189 | 2.8189 | 2.8189 | 0.0 | 87.23 Comm | 0.0043828 | 0.0043828 | 0.0043828 | 0.0 | 0.14 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23325 | 0.23325 | 0.23325 | 0.0 | 7.22 Other | | 0.03484 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 150 ave 150 max 150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 12 ave 12 max 12 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12 Ave neighs/atom = 0.003 Neighbor list builds = 77 Dangerous builds = 0 flag: Temp = 332.997653908525, Press = 1082.59108951713 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 122.3 | 122.3 | 122.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 331.23735 -0.00021698811 0 171.22012 0.24018218 7.6143338e+08 74000 330.64796 -7.5906014e-06 0 170.91566 0.2066102 8.8358659e+08 Loop time of 4.408 on 1 procs for 1000 steps with 4000 atoms Performance: 19.601 ns/day, 1.224 hours/ns, 226.860 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18761 | 0.18761 | 0.18761 | 0.0 | 4.26 Neigh | 3.9036 | 3.9036 | 3.9036 | 0.0 | 88.56 Comm | 0.12933 | 0.12933 | 0.12933 | 0.0 | 2.93 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.17886 | 0.17886 | 0.17886 | 0.0 | 4.06 Other | | 0.008567 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 151 ave 151 max 151 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 = 82 Dangerous builds = 0 flag: Temp = 332.965994612152, Press = 1066.92729368196 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 138.9 | 138.9 | 138.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 330.64796 -7.5906014e-06 0 170.91566 0.2066102 8.8358659e+08 75000 333.50221 -5.8132351e-05 0 172.39101 0.17946056 1.0260401e+09 Loop time of 5.64485 on 1 procs for 1000 steps with 4000 atoms Performance: 15.306 ns/day, 1.568 hours/ns, 177.153 timesteps/s 52.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1668 | 0.1668 | 0.1668 | 0.0 | 2.95 Neigh | 5.2083 | 5.2083 | 5.2083 | 0.0 | 92.27 Comm | 0.0047033 | 0.0047033 | 0.0047033 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.239 | 0.239 | 0.239 | 0.0 | 4.23 Other | | 0.02599 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 151 ave 151 max 151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6 ave 6 max 6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6 Ave neighs/atom = 0.0015 Neighbor list builds = 84 Dangerous builds = 0 flag: Temp = 332.965232833096, Press = 1051.70997349036 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 159.6 | 159.6 | 159.6 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 333.50221 -5.8132351e-05 0 172.39101 0.17946056 1.0260401e+09 76000 335.21012 -5.0049585e-05 0 173.27386 0.1553694 1.1912044e+09 Loop time of 5.40466 on 1 procs for 1000 steps with 4000 atoms Performance: 15.986 ns/day, 1.501 hours/ns, 185.025 timesteps/s 65.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20752 | 0.20752 | 0.20752 | 0.0 | 3.84 Neigh | 5.0606 | 5.0606 | 5.0606 | 0.0 | 93.63 Comm | 0.0048544 | 0.0048544 | 0.0048544 | 0.0 | 0.09 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 2.26 Other | | 0.009371 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 148 ave 148 max 148 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 = 90 Dangerous builds = 0 flag: Temp = 332.958272296128, Press = 1036.92032731306 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 181.2 | 181.2 | 181.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 335.21012 -5.0049585e-05 0 173.27386 0.1553694 1.1912044e+09 77000 335.48943 -3.9488079e-05 0 173.41824 0.13390898 1.3832604e+09 Loop time of 5.75724 on 1 procs for 1000 steps with 4000 atoms Performance: 15.007 ns/day, 1.599 hours/ns, 173.694 timesteps/s 67.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1969 | 0.1969 | 0.1969 | 0.0 | 3.42 Neigh | 5.413 | 5.413 | 5.413 | 0.0 | 94.02 Comm | 0.0045798 | 0.0045798 | 0.0045798 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 2.11 Other | | 0.02114 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 136 ave 136 max 136 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 = 93 Dangerous builds = 24 flag: Temp = 332.968942719607, Press = 1022.54062263427 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 209.5 | 209.5 | 209.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 335.48943 -3.9488079e-05 0 173.41824 0.13390898 1.3832604e+09 78000 324.13999 0 0 167.55163 0.11147971 1.6053581e+09 Loop time of 8.01454 on 1 procs for 1000 steps with 4000 atoms Performance: 10.780 ns/day, 2.226 hours/ns, 124.773 timesteps/s 64.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14855 | 0.14855 | 0.14855 | 0.0 | 1.85 Neigh | 7.3258 | 7.3258 | 7.3258 | 0.0 | 91.41 Comm | 0.28309 | 0.28309 | 0.28309 | 0.0 | 3.53 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.23333 | 0.23333 | 0.23333 | 0.0 | 2.91 Other | | 0.02379 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 137 ave 137 max 137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5 ave 5 max 5 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5 Ave neighs/atom = 0.00125 Neighbor list builds = 99 Dangerous builds = 89 flag: Temp = 332.95457133865, Press = 1008.55406199988 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 240.8 | 240.8 | 240.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 324.13999 0 0 167.55163 0.11147971 1.6053581e+09 79000 333.27923 0 0 172.2758 0.098803143 1.8623985e+09 Loop time of 8.79692 on 1 procs for 1000 steps with 4000 atoms Performance: 9.822 ns/day, 2.444 hours/ns, 113.676 timesteps/s 66.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1352 | 0.1352 | 0.1352 | 0.0 | 1.54 Neigh | 8.0929 | 8.0929 | 8.0929 | 0.0 | 92.00 Comm | 0.42732 | 0.42732 | 0.42732 | 0.0 | 4.86 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13348 | 0.13348 | 0.13348 | 0.0 | 1.52 Other | | 0.007974 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 124 ave 124 max 124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.939104615685, Press = 994.944776574413 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 273.4 | 273.4 | 273.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 333.27923 0 0 172.2758 0.098803143 1.8623985e+09 80000 334.31209 -8.9864812e-06 0 172.80969 0.085389803 2.1616287e+09 Loop time of 12.4149 on 1 procs for 1000 steps with 4000 atoms Performance: 6.959 ns/day, 3.449 hours/ns, 80.549 timesteps/s 53.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17598 | 0.17598 | 0.17598 | 0.0 | 1.42 Neigh | 11.772 | 11.772 | 11.772 | 0.0 | 94.82 Comm | 0.27395 | 0.27395 | 0.27395 | 0.0 | 2.21 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17183 | 0.17183 | 0.17183 | 0.0 | 1.38 Other | | 0.02146 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 123 ave 123 max 123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3 ave 3 max 3 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3 Ave neighs/atom = 0.00075 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.940455676257, Press = 981.697731545687 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 313.2 | 313.2 | 313.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 334.31209 -8.9864812e-06 0 172.80969 0.085389803 2.1616287e+09 81000 336.10923 -5.454531e-06 0 173.73866 0.073959445 2.5091225e+09 Loop time of 11.5137 on 1 procs for 1000 steps with 4000 atoms Performance: 7.504 ns/day, 3.198 hours/ns, 86.853 timesteps/s 65.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13336 | 0.13336 | 0.13336 | 0.0 | 1.16 Neigh | 10.897 | 10.897 | 10.897 | 0.0 | 94.65 Comm | 0.25716 | 0.25716 | 0.25716 | 0.0 | 2.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.202 | 0.202 | 0.202 | 0.0 | 1.75 Other | | 0.0239 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 109 ave 109 max 109 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 = 332.950915140406, Press = 968.798670175128 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 366.2 | 366.2 | 366.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 336.10923 -5.454531e-06 0 173.73866 0.073959445 2.5091225e+09 82000 325.40487 0 0 168.20546 0.061720568 2.9109133e+09 Loop time of 14.0696 on 1 procs for 1000 steps with 4000 atoms Performance: 6.141 ns/day, 3.908 hours/ns, 71.075 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13252 | 0.13252 | 0.13252 | 0.0 | 0.94 Neigh | 13.474 | 13.474 | 13.474 | 0.0 | 95.76 Comm | 0.26423 | 0.26423 | 0.26423 | 0.0 | 1.88 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19023 | 0.19023 | 0.19023 | 0.0 | 1.35 Other | | 0.009029 | | | 0.06 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: 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 = 332.939682168138, Press = 956.23406843607 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 414.8 | 414.8 | 414.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 325.40487 0 0 168.20546 0.061720568 2.9109133e+09 83000 332.30729 -2.5721428e-06 0 171.7734 0.054370989 3.3744867e+09 Loop time of 14.3933 on 1 procs for 1000 steps with 4000 atoms Performance: 6.003 ns/day, 3.998 hours/ns, 69.477 timesteps/s 64.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16506 | 0.16506 | 0.16506 | 0.0 | 1.15 Neigh | 13.781 | 13.781 | 13.781 | 0.0 | 95.75 Comm | 0.30502 | 0.30502 | 0.30502 | 0.0 | 2.12 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.1343 | 0.1343 | 0.1343 | 0.0 | 0.93 Other | | 0.007833 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 123 ave 123 max 123 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 = 332.911930496676, Press = 943.991100908749 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 484.5 | 484.5 | 484.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 332.30729 -2.5721428e-06 0 171.7734 0.054370989 3.3744867e+09 84000 333.69093 0 0 172.48862 0.047065815 3.9144789e+09 Loop time of 19.2887 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.844 timesteps/s 58.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13138 | 0.13138 | 0.13138 | 0.0 | 0.68 Neigh | 18.684 | 18.684 | 18.684 | 0.0 | 96.87 Comm | 0.30705 | 0.30705 | 0.30705 | 0.0 | 1.59 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.82 Other | | 0.008388 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 125 ave 125 max 125 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 = 332.906320667432, Press = 932.05759183643 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 555.7 | 555.7 | 555.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84000 333.69093 0 0 172.48862 0.047065815 3.9144789e+09 85000 333.87633 0 0 172.58446 0.040592391 4.5412576e+09 Loop time of 22.3497 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.208 hours/ns, 44.743 timesteps/s 57.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18673 | 0.18673 | 0.18673 | 0.0 | 0.84 Neigh | 21.308 | 21.308 | 21.308 | 0.0 | 95.34 Comm | 0.65117 | 0.65117 | 0.65117 | 0.0 | 2.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19535 | 0.19535 | 0.19535 | 0.0 | 0.87 Other | | 0.008281 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 109 ave 109 max 109 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 = 332.909263440871, Press = 920.421962094446 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 637.2 | 637.2 | 637.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85000 333.87633 0 0 172.58446 0.040592391 4.5412576e+09 86000 337.14441 -7.0136912e-05 0 174.27369 0.035348324 5.2660106e+09 Loop time of 25.4888 on 1 procs for 1000 steps with 4000 atoms Performance: 3.390 ns/day, 7.080 hours/ns, 39.233 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 | 0.18074 | 0.18074 | 0.18074 | 0.0 | 0.71 Neigh | 24.348 | 24.348 | 24.348 | 0.0 | 95.52 Comm | 0.72985 | 0.72985 | 0.72985 | 0.0 | 2.86 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22164 | 0.22164 | 0.22164 | 0.0 | 0.87 Other | | 0.008748 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 98 ave 98 max 98 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 = 332.899381495331, Press = 909.07320196585 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 737.7 | 737.7 | 737.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86000 337.14441 -7.0136912e-05 0 174.27369 0.035348324 5.2660106e+09 87000 334.37162 0 0 172.84048 0.030226324 6.1077213e+09 Loop time of 32.2668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.678 ns/day, 8.963 hours/ns, 30.992 timesteps/s 53.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17927 | 0.17927 | 0.17927 | 0.0 | 0.56 Neigh | 31.028 | 31.028 | 31.028 | 0.0 | 96.16 Comm | 0.81025 | 0.81025 | 0.81025 | 0.0 | 2.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24169 | 0.24169 | 0.24169 | 0.0 | 0.75 Other | | 0.007871 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 94 ave 94 max 94 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 = 332.899648965659, Press = 898.00084172535 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 856.8 | 856.8 | 856.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87000 334.37162 0 0 172.84048 0.030226324 6.1077213e+09 88000 328.77898 -3.4697763e-06 0 169.94957 0.025647001 7.0778692e+09 Loop time of 35.2152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.453 ns/day, 9.782 hours/ns, 28.397 timesteps/s 58.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17031 | 0.17031 | 0.17031 | 0.0 | 0.48 Neigh | 33.872 | 33.872 | 33.872 | 0.0 | 96.19 Comm | 0.94148 | 0.94148 | 0.94148 | 0.0 | 2.67 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.22259 | 0.22259 | 0.22259 | 0.0 | 0.63 Other | | 0.008616 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 87 ave 87 max 87 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 = 332.874898794847, Press = 887.194908577841 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 988.4 | 988.4 | 988.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 88000 328.77898 -3.4697763e-06 0 169.94957 0.025647001 7.0778692e+09 89000 333.85252 0 0 172.57215 0.022462697 8.205932e+09 Loop time of 39.8561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.168 ns/day, 11.071 hours/ns, 25.090 timesteps/s 53.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1502 | 0.1502 | 0.1502 | 0.0 | 0.38 Neigh | 38.312 | 38.312 | 38.312 | 0.0 | 96.13 Comm | 1.1439 | 1.1439 | 1.1439 | 0.0 | 2.87 Output | 0.014782 | 0.014782 | 0.014782 | 0.0 | 0.04 Modify | 0.21067 | 0.21067 | 0.21067 | 0.0 | 0.53 Other | | 0.0247 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 88 ave 88 max 88 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 = 332.870504225992, Press = 876.645909684316 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1138 | 1138 | 1138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89000 333.85252 0 0 172.57215 0.022462697 8.205932e+09 90000 333.2833 0 0 172.27791 0.019339953 9.5146603e+09 Loop time of 42.0259 on 1 procs for 1000 steps with 4000 atoms Performance: 2.056 ns/day, 11.674 hours/ns, 23.795 timesteps/s 54.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15887 | 0.15887 | 0.15887 | 0.0 | 0.38 Neigh | 40.362 | 40.362 | 40.362 | 0.0 | 96.04 Comm | 1.3215 | 1.3215 | 1.3215 | 0.0 | 3.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.39 Other | | 0.02039 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 90 ave 90 max 90 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 = 332.869622669604, Press = 866.344792130557 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1308 | 1308 | 1308 Mbytes Step Temp E_pair E_mol TotEng Press Volume 90000 333.2833 0 0 172.27791 0.019339953 9.5146603e+09 91000 336.86467 0 0 174.12916 0.016862328 1.1029938e+10 Loop time of 44.5583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.939 ns/day, 12.377 hours/ns, 22.443 timesteps/s 61.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13864 | 0.13864 | 0.13864 | 0.0 | 0.31 Neigh | 43.135 | 43.135 | 43.135 | 0.0 | 96.81 Comm | 1.0986 | 1.0986 | 1.0986 | 0.0 | 2.47 Output | 0.005198 | 0.005198 | 0.005198 | 0.0 | 0.01 Modify | 0.15699 | 0.15699 | 0.15699 | 0.0 | 0.35 Other | | 0.02346 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 79 ave 79 max 79 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 = 332.867014326293, Press = 856.28292390143 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1519 | 1519 | 1519 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91000 336.86467 0 0 174.12916 0.016862328 1.1029938e+10 92000 321.78739 0 0 166.33554 0.013893942 1.2787295e+10 Loop time of 42.2324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.731 hours/ns, 23.678 timesteps/s 67.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13438 | 0.13438 | 0.13438 | 0.0 | 0.32 Neigh | 40.622 | 40.622 | 40.622 | 0.0 | 96.19 Comm | 1.2849 | 1.2849 | 1.2849 | 0.0 | 3.04 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0.18286 | 0.18286 | 0.18286 | 0.0 | 0.43 Other | | 0.008132 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 74 ave 74 max 74 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 = 332.866911806178, Press = 846.452069248401 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1758 | 1758 | 1758 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92000 321.78739 0 0 166.33554 0.013893942 1.2787295e+10 93000 322.09517 0 0 166.49464 0.012003783 1.4814986e+10 Loop time of 47.5309 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.203 hours/ns, 21.039 timesteps/s 66.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11961 | 0.11961 | 0.11961 | 0.0 | 0.25 Neigh | 46.378 | 46.378 | 46.378 | 0.0 | 97.57 Comm | 0.88051 | 0.88051 | 0.88051 | 0.0 | 1.85 Output | 0.0089431 | 0.0089431 | 0.0089431 | 0.0 | 0.02 Modify | 0.13742 | 0.13742 | 0.13742 | 0.0 | 0.29 Other | | 0.006825 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 65 ave 65 max 65 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 = 332.849041190744, Press = 836.844364680082 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2029 | 2029 | 2029 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93000 322.09517 0 0 166.49464 0.012003783 1.4814986e+10 94000 334.64915 0 0 172.98393 0.010763511 1.7166071e+10 Loop time of 47.5544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.210 hours/ns, 21.029 timesteps/s 81.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.23 Neigh | 46.259 | 46.259 | 46.259 | 0.0 | 97.28 Comm | 1.0509 | 1.0509 | 1.0509 | 0.0 | 2.21 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.27 Other | | 0.006009 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 66 ave 66 max 66 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 = 332.845201951305, Press = 827.45230130712 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2351 | 2351 | 2351 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94000 334.64915 0 0 172.98393 0.010763511 1.7166071e+10 95000 333.47503 0 0 172.37702 0.009256621 1.9890513e+10 Loop time of 49.2187 on 1 procs for 1000 steps with 4000 atoms Performance: 1.755 ns/day, 13.672 hours/ns, 20.317 timesteps/s 84.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.22 Neigh | 47.997 | 47.997 | 47.997 | 0.0 | 97.52 Comm | 0.99089 | 0.99089 | 0.99089 | 0.0 | 2.01 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0.11651 | 0.11651 | 0.11651 | 0.0 | 0.24 Other | | 0.005657 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 60 ave 60 max 60 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 = 332.836513422733, Press = 818.268701152444 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2715 | 2715 | 2715 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95000 333.47503 0 0 172.37702 0.009256621 1.9890513e+10 96000 335.5119 -7.8480132e-06 0 173.42989 0.008038028 2.3045889e+10 Loop time of 71.9571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.988 hours/ns, 13.897 timesteps/s 61.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19188 | 0.19188 | 0.19188 | 0.0 | 0.27 Neigh | 69.795 | 69.795 | 69.795 | 0.0 | 96.99 Comm | 1.811 | 1.811 | 1.811 | 0.0 | 2.52 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.21 Other | | 0.005397 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 55 ave 55 max 55 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 = 332.83101229086, Press = 809.286701960896 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3124 | 3124 | 3124 Mbytes Step Temp E_pair E_mol TotEng Press Volume 96000 335.5119 -7.8480132e-06 0 173.42989 0.008038028 2.3045889e+10 97000 332.79287 0 0 172.0244 0.0068789606 2.6710765e+10 Loop time of 83.4178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.036 ns/day, 23.172 hours/ns, 11.988 timesteps/s 60.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20287 | 0.20287 | 0.20287 | 0.0 | 0.24 Neigh | 81.484 | 81.484 | 81.484 | 0.0 | 97.68 Comm | 1.5799 | 1.5799 | 1.5799 | 0.0 | 1.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14606 | 0.14606 | 0.14606 | 0.0 | 0.18 Other | | 0.004909 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48 ave 48 max 48 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 = 332.840278643495, Press = 800.499739176165 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3629 | 3629 | 3629 Mbytes Step Temp E_pair E_mol TotEng Press Volume 97000 332.79287 0 0 172.0244 0.0068789606 2.6710765e+10 98000 324.65193 0 0 167.81626 0.0057936274 3.0938736e+10 Loop time of 97.1281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.980 hours/ns, 10.296 timesteps/s 61.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14157 | 0.14157 | 0.14157 | 0.0 | 0.15 Neigh | 94.626 | 94.626 | 94.626 | 0.0 | 97.42 Comm | 2.164 | 2.164 | 2.164 | 0.0 | 2.23 Output | 0.0065079 | 0.0065079 | 0.0065079 | 0.0 | 0.01 Modify | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.17 Other | | 0.02099 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48 ave 48 max 48 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 = 332.828611305862, Press = 791.901529032686 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4197 | 4197 | 4197 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98000 324.65193 0 0 167.81626 0.0057936274 3.0938736e+10 99000 333.51574 0 0 172.39806 0.0051410946 3.5817551e+10 Loop time of 108.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.119 hours/ns, 9.223 timesteps/s 63.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19593 | 0.19593 | 0.19593 | 0.0 | 0.18 Neigh | 106.14 | 106.14 | 106.14 | 0.0 | 97.89 Comm | 1.8987 | 1.8987 | 1.8987 | 0.0 | 1.75 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1868 | 0.1868 | 0.1868 | 0.0 | 0.17 Other | | 0.005131 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 48 ave 48 max 48 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 = 332.809980246997, Press = 783.486055763453 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4848 | 4848 | 4848 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99000 333.51574 0 0 172.39806 0.0051410946 3.5817551e+10 100000 333.54478 0 0 172.41307 0.0044385056 4.1490867e+10 Loop time of 116.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.281 hours/ns, 8.605 timesteps/s 69.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10095 | 0.10095 | 0.10095 | 0.0 | 0.09 Neigh | 114.04 | 114.04 | 114.04 | 0.0 | 98.13 Comm | 1.9204 | 1.9204 | 1.9204 | 0.0 | 1.65 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.14543 | 0.14543 | 0.14543 | 0.0 | 0.13 Other | | 0.004924 | | | 0.00 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: 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 = 332.807078558957, Press = 775.247556387842 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step :