LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 Created orthogonal box = (0 0 0) to (52.9216 52.9216 52.9216) 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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.543 | 4.543 | 4.543 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -283.03075 0 -152.17465 943.00531 148217.33 1000 235.80652 -152.32446 0 -30.433395 1576.0109 206026.72 Loop time of 100.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.903 hours/ns, 9.955 timesteps/s 22.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.102 | 98.102 | 98.102 | 0.0 | 97.66 Neigh | 1.1633 | 1.1633 | 1.1633 | 0.0 | 1.16 Comm | 0.18037 | 0.18037 | 0.18037 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.86005 | 0.86005 | 0.86005 | 0.0 | 0.86 Other | | 0.1439 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5927 ave 5927 max 5927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 223141 ave 223141 max 223141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223141 Ave neighs/atom = 55.7852 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.553 | 4.553 | 4.553 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 235.80652 -152.32446 0 -30.433395 1576.0109 206026.72 2000 252.9994 -113.74189 0 17.036362 732.50417 273505.33 Loop time of 74.2295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.619 hours/ns, 13.472 timesteps/s 21.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.144 | 72.144 | 72.144 | 0.0 | 97.19 Neigh | 1.0729 | 1.0729 | 1.0729 | 0.0 | 1.45 Comm | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.72972 | 0.72972 | 0.72972 | 0.0 | 0.98 Other | | 0.1188 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366 ave 5366 max 5366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165977 ave 165977 max 165977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 165977 Ave neighs/atom = 41.4943 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 252.9994 -113.74189 0 17.036362 732.50417 273505.33 3000 255.72033 -90.751167 0 41.433567 493.56392 338881.37 Loop time of 56.1181 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.588 hours/ns, 17.820 timesteps/s 22.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.44 | 54.44 | 54.44 | 0.0 | 97.01 Neigh | 0.71126 | 0.71126 | 0.71126 | 0.0 | 1.27 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.66214 | 0.66214 | 0.66214 | 0.0 | 1.18 Other | | 0.1729 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4899 ave 4899 max 4899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132753 ave 132753 max 132753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132753 Ave neighs/atom = 33.1882 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 255.72033 -90.751167 0 41.433567 493.56392 338881.37 4000 251.14096 -75.990294 0 53.82731 348.72651 410297.47 Loop time of 47.1507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.097 hours/ns, 21.209 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.458 | 45.458 | 45.458 | 0.0 | 96.41 Neigh | 0.68661 | 0.68661 | 0.68661 | 0.0 | 1.46 Comm | 0.21679 | 0.21679 | 0.21679 | 0.0 | 0.46 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.70387 | 0.70387 | 0.70387 | 0.0 | 1.49 Other | | 0.08569 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4514 ave 4514 max 4514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108028 ave 108028 max 108028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108028 Ave neighs/atom = 27.007 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 251.14096 -75.990294 0 53.82731 348.72651 410297.47 5000 253.00078 -62.788001 0 67.990964 286.99435 491173.22 Loop time of 39.5985 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 11.000 hours/ns, 25.253 timesteps/s 21.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.961 | 37.961 | 37.961 | 0.0 | 95.86 Neigh | 0.65462 | 0.65462 | 0.65462 | 0.0 | 1.65 Comm | 0.12868 | 0.12868 | 0.12868 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.72701 | 0.72701 | 0.72701 | 0.0 | 1.84 Other | | 0.1275 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4195 ave 4195 max 4195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90233 ave 90233 max 90233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 90233 Ave neighs/atom = 22.5583 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.858033460803, Press = 285.786344261636 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 253.00078 -62.788001 0 67.990964 286.99435 491173.22 6000 252.97468 -53.679517 0 77.08596 217.58469 585039.66 Loop time of 31.6086 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.780 hours/ns, 31.637 timesteps/s 23.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.089 | 30.089 | 30.089 | 0.0 | 95.19 Neigh | 0.50906 | 0.50906 | 0.50906 | 0.0 | 1.61 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.35 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.7997 | 0.7997 | 0.7997 | 0.0 | 2.53 Other | | 0.1005 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3944 ave 3944 max 3944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 75510 ave 75510 max 75510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75510 Ave neighs/atom = 18.8775 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.297336175024, Press = 260.522612382974 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 252.97468 -53.679517 0 77.08596 217.58469 585039.66 7000 251.6626 -44.92834 0 85.158907 188.72703 692181.24 Loop time of 27.1091 on 1 procs for 1000 steps with 4000 atoms Performance: 3.187 ns/day, 7.530 hours/ns, 36.888 timesteps/s 22.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.522 | 25.522 | 25.522 | 0.0 | 94.14 Neigh | 0.55391 | 0.55391 | 0.55391 | 0.0 | 2.04 Comm | 0.076931 | 0.076931 | 0.076931 | 0.0 | 0.28 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.84056 | 0.84056 | 0.84056 | 0.0 | 3.10 Other | | 0.116 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3714 ave 3714 max 3714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 63109 ave 63109 max 63109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63109 Ave neighs/atom = 15.7773 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.225359181391, Press = 234.809753003868 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.575 | 4.575 | 4.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 251.6626 -44.92834 0 85.158907 188.72703 692181.24 8000 250.24195 -38.734372 0 90.618524 157.17692 821014.11 Loop time of 25.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.438 ns/day, 6.981 hours/ns, 39.789 timesteps/s 21.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.713 | 23.713 | 23.713 | 0.0 | 94.35 Neigh | 0.57165 | 0.57165 | 0.57165 | 0.0 | 2.27 Comm | 0.083085 | 0.083085 | 0.083085 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.68256 | 0.68256 | 0.68256 | 0.0 | 2.72 Other | | 0.08277 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3404 ave 3404 max 3404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53330 ave 53330 max 53330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53330 Ave neighs/atom = 13.3325 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.134894406361, Press = 216.965158778403 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.58 | 4.58 | 4.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 250.24195 -38.734372 0 90.618524 157.17692 821014.11 9000 254.54955 -32.344657 0 99.234888 137.46711 970708.06 Loop time of 22.6265 on 1 procs for 1000 steps with 4000 atoms Performance: 3.819 ns/day, 6.285 hours/ns, 44.196 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.777 | 20.777 | 20.777 | 0.0 | 91.83 Neigh | 0.54738 | 0.54738 | 0.54738 | 0.0 | 2.42 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.68 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 1.0579 | 1.0579 | 1.0579 | 0.0 | 4.68 Other | | 0.09004 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3183 ave 3183 max 3183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44941 ave 44941 max 44941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44941 Ave neighs/atom = 11.2353 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.107338795204, Press = 200.337243001663 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.587 | 4.587 | 4.587 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 254.54955 -32.344657 0 99.234888 137.46711 970708.06 10000 254.3473 -28.0151 0 103.4599 113.72674 1146747.1 Loop time of 19.8024 on 1 procs for 1000 steps with 4000 atoms Performance: 4.363 ns/day, 5.501 hours/ns, 50.499 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.371 | 18.371 | 18.371 | 0.0 | 92.77 Neigh | 0.60197 | 0.60197 | 0.60197 | 0.0 | 3.04 Comm | 0.024363 | 0.024363 | 0.024363 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.78029 | 0.78029 | 0.78029 | 0.0 | 3.94 Other | | 0.02489 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3087 ave 3087 max 3087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38198 ave 38198 max 38198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38198 Ave neighs/atom = 9.5495 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.145885422088, Press = 185.692519227368 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.594 | 4.594 | 4.594 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 254.3473 -28.0151 0 103.4599 113.72674 1146747.1 11000 257.26773 -24.229839 0 108.75476 98.216152 1353389.7 Loop time of 17.2199 on 1 procs for 1000 steps with 4000 atoms Performance: 5.017 ns/day, 4.783 hours/ns, 58.072 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.459 | 15.459 | 15.459 | 0.0 | 89.77 Neigh | 0.54925 | 0.54925 | 0.54925 | 0.0 | 3.19 Comm | 0.091531 | 0.091531 | 0.091531 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.0319 | 1.0319 | 1.0319 | 0.0 | 5.99 Other | | 0.08848 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2925 ave 2925 max 2925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 32440 ave 32440 max 32440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32440 Ave neighs/atom = 8.11 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.18189781807, Press = 172.67949840168 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 257.26773 -24.229839 0 108.75476 98.216152 1353389.7 12000 251.21493 -20.961003 0 108.89484 81.876751 1597606.2 Loop time of 15.1932 on 1 procs for 1000 steps with 4000 atoms Performance: 5.687 ns/day, 4.220 hours/ns, 65.819 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.672 | 13.672 | 13.672 | 0.0 | 89.99 Neigh | 0.60587 | 0.60587 | 0.60587 | 0.0 | 3.99 Comm | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.67213 | 0.67213 | 0.67213 | 0.0 | 4.42 Other | | 0.09188 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2711 ave 2711 max 2711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27663 ave 27663 max 27663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27663 Ave neighs/atom = 6.91575 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.041792760889, Press = 161.136753495062 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.618 | 4.618 | 4.618 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 251.21493 -20.961003 0 108.89484 81.876751 1597606.2 13000 253.3899 -17.046012 0 113.9341 72.441589 1882505.7 Loop time of 13.1632 on 1 procs for 1000 steps with 4000 atoms Performance: 6.564 ns/day, 3.656 hours/ns, 75.969 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.871 | 11.871 | 11.871 | 0.0 | 90.18 Neigh | 0.36436 | 0.36436 | 0.36436 | 0.0 | 2.77 Comm | 0.052982 | 0.052982 | 0.052982 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.78818 | 0.78818 | 0.78818 | 0.0 | 5.99 Other | | 0.0869 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2548 ave 2548 max 2548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23367 ave 23367 max 23367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23367 Ave neighs/atom = 5.84175 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.008463965568, Press = 150.680220800509 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.627 | 4.627 | 4.627 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 253.3899 -17.046012 0 113.9341 72.441589 1882505.7 14000 254.06134 -14.855739 0 116.47144 59.925239 2218759.5 Loop time of 11.3976 on 1 procs for 1000 steps with 4000 atoms Performance: 7.581 ns/day, 3.166 hours/ns, 87.738 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9895 | 9.9895 | 9.9895 | 0.0 | 87.65 Neigh | 0.3962 | 0.3962 | 0.3962 | 0.0 | 3.48 Comm | 0.05218 | 0.05218 | 0.05218 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.93752 | 0.93752 | 0.93752 | 0.0 | 8.23 Other | | 0.02212 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2405 ave 2405 max 2405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19638 ave 19638 max 19638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19638 Ave neighs/atom = 4.9095 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.011925599555, Press = 141.29331311279 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.637 | 4.637 | 4.637 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 254.06134 -14.855739 0 116.47144 59.925239 2218759.5 15000 251.89612 -12.85518 0 117.35278 50.568617 2615786.8 Loop time of 10.0567 on 1 procs for 1000 steps with 4000 atoms Performance: 8.591 ns/day, 2.794 hours/ns, 99.436 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6938 | 8.6938 | 8.6938 | 0.0 | 86.45 Neigh | 0.35635 | 0.35635 | 0.35635 | 0.0 | 3.54 Comm | 0.083272 | 0.083272 | 0.083272 | 0.0 | 0.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.86969 | 0.86969 | 0.86969 | 0.0 | 8.65 Other | | 0.05361 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16621 ave 16621 max 16621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16621 Ave neighs/atom = 4.15525 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 252.960685801868, Press = 132.829992996218 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.659 | 4.659 | 4.659 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 251.89612 -12.85518 0 117.35278 50.568617 2615786.8 16000 252.7624 -10.705209 0 119.95054 43.654486 3082970.5 Loop time of 8.9147 on 1 procs for 1000 steps with 4000 atoms Performance: 9.692 ns/day, 2.476 hours/ns, 112.174 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.654 | 7.654 | 7.654 | 0.0 | 85.86 Neigh | 0.39297 | 0.39297 | 0.39297 | 0.0 | 4.41 Comm | 0.018295 | 0.018295 | 0.018295 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.79673 | 0.79673 | 0.79673 | 0.0 | 8.94 Other | | 0.05269 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2126 ave 2126 max 2126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13767 ave 13767 max 13767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13767 Ave neighs/atom = 3.44175 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.064901735472, Press = 125.156312632604 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.671 | 4.671 | 4.671 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 252.7624 -10.705209 0 119.95054 43.654486 3082970.5 17000 258.63841 -9.373859 0 124.31926 38.413031 3632885.7 Loop time of 8.02275 on 1 procs for 1000 steps with 4000 atoms Performance: 10.769 ns/day, 2.229 hours/ns, 124.646 timesteps/s 19.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7746 | 6.7746 | 6.7746 | 0.0 | 84.44 Neigh | 0.32961 | 0.32961 | 0.32961 | 0.0 | 4.11 Comm | 0.12145 | 0.12145 | 0.12145 | 0.0 | 1.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.68054 | 0.68054 | 0.68054 | 0.0 | 8.48 Other | | 0.1165 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2001 ave 2001 max 2001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11764 ave 11764 max 11764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11764 Ave neighs/atom = 2.941 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.077413499772, Press = 118.162364660321 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.698 | 4.698 | 4.698 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 258.63841 -9.373859 0 124.31926 38.413031 3632885.7 18000 256.53458 -7.5918652 0 125.01376 32.592866 4282095.6 Loop time of 6.99479 on 1 procs for 1000 steps with 4000 atoms Performance: 12.352 ns/day, 1.943 hours/ns, 142.964 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6693 | 5.6693 | 5.6693 | 0.0 | 81.05 Neigh | 0.30923 | 0.30923 | 0.30923 | 0.0 | 4.42 Comm | 0.08041 | 0.08041 | 0.08041 | 0.0 | 1.15 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.91573 | 0.91573 | 0.91573 | 0.0 | 13.09 Other | | 0.02003 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1848 ave 1848 max 1848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10102 ave 10102 max 10102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10102 Ave neighs/atom = 2.5255 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.062170229949, Press = 111.794504984401 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.712 | 4.712 | 4.712 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 256.53458 -7.5918652 0 125.01376 32.592866 4282095.6 19000 251.51803 -6.7531015 0 123.25942 26.482902 5045892.9 Loop time of 6.3103 on 1 procs for 1000 steps with 4000 atoms Performance: 13.692 ns/day, 1.753 hours/ns, 158.471 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.033 | 5.033 | 5.033 | 0.0 | 79.76 Neigh | 0.21544 | 0.21544 | 0.21544 | 0.0 | 3.41 Comm | 0.079239 | 0.079239 | 0.079239 | 0.0 | 1.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.96318 | 0.96318 | 0.96318 | 0.0 | 15.26 Other | | 0.01939 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1719 ave 1719 max 1719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8641 ave 8641 max 8641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8641 Ave neighs/atom = 2.16025 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.036515925817, Press = 105.956476871054 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.743 | 4.743 | 4.743 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 251.51803 -6.7531015 0 123.25942 26.482902 5045892.9 20000 252.53805 -5.87868 0 124.6611 22.99103 5941864.1 Loop time of 5.71085 on 1 procs for 1000 steps with 4000 atoms Performance: 15.129 ns/day, 1.586 hours/ns, 175.105 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3981 | 4.3981 | 4.3981 | 0.0 | 77.01 Neigh | 0.34708 | 0.34708 | 0.34708 | 0.0 | 6.08 Comm | 0.11075 | 0.11075 | 0.11075 | 0.0 | 1.94 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.80361 | 0.80361 | 0.80361 | 0.0 | 14.07 Other | | 0.05127 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1630 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7202 ave 7202 max 7202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7202 Ave neighs/atom = 1.8005 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 252.953774450455, Press = 100.598066715504 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.778 | 4.778 | 4.778 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 252.53805 -5.87868 0 124.6611 22.99103 5941864.1 21000 252.37429 -4.8243136 0 125.63081 19.525417 6995998.9 Loop time of 5.16897 on 1 procs for 1000 steps with 4000 atoms Performance: 16.715 ns/day, 1.436 hours/ns, 193.462 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1052 | 4.1052 | 4.1052 | 0.0 | 79.42 Neigh | 0.18321 | 0.18321 | 0.18321 | 0.0 | 3.54 Comm | 0.046089 | 0.046089 | 0.046089 | 0.0 | 0.89 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.81559 | 0.81559 | 0.81559 | 0.0 | 15.78 Other | | 0.01884 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1502 ave 1502 max 1502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5997 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5997 Ave neighs/atom = 1.49925 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.890667448954, Press = 95.6763920659206 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.817 | 4.817 | 4.817 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 252.37429 -4.8243136 0 125.63081 19.525417 6995998.9 22000 252.46878 -4.1815474 0 126.32242 16.804078 8240905.6 Loop time of 4.69123 on 1 procs for 1000 steps with 4000 atoms Performance: 18.417 ns/day, 1.303 hours/ns, 213.164 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4022 | 3.4022 | 3.4022 | 0.0 | 72.52 Neigh | 0.3185 | 0.3185 | 0.3185 | 0.0 | 6.79 Comm | 0.077263 | 0.077263 | 0.077263 | 0.0 | 1.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.87465 | 0.87465 | 0.87465 | 0.0 | 18.64 Other | | 0.01862 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1431 ave 1431 max 1431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5095 ave 5095 max 5095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5095 Ave neighs/atom = 1.27375 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.928047084584, Press = 91.1502355937157 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.859 | 4.859 | 4.859 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 252.46878 -4.1815474 0 126.32242 16.804078 8240905.6 23000 246.4916 -3.5630766 0 123.85122 13.867138 9696815.6 Loop time of 4.30901 on 1 procs for 1000 steps with 4000 atoms Performance: 20.051 ns/day, 1.197 hours/ns, 232.072 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1341 | 3.1341 | 3.1341 | 0.0 | 72.73 Neigh | 0.27382 | 0.27382 | 0.27382 | 0.0 | 6.35 Comm | 0.14039 | 0.14039 | 0.14039 | 0.0 | 3.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61413 | 0.61413 | 0.61413 | 0.0 | 14.25 Other | | 0.1465 | | | 3.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1323 ave 1323 max 1323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4456 ave 4456 max 4456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4456 Ave neighs/atom = 1.114 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 252.924164308397, Press = 86.9676276579841 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.905 | 4.905 | 4.905 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 246.4916 -3.5630766 0 123.85122 13.867138 9696815.6 24000 249.96022 -3.2160369 0 125.99123 11.921811 11403120 Loop time of 3.99426 on 1 procs for 1000 steps with 4000 atoms Performance: 21.631 ns/day, 1.110 hours/ns, 250.359 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.819 | 2.819 | 2.819 | 0.0 | 70.57 Neigh | 0.27381 | 0.27381 | 0.27381 | 0.0 | 6.86 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 2.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.74306 | 0.74306 | 0.74306 | 0.0 | 18.60 Other | | 0.05034 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1223 ave 1223 max 1223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3764 ave 3764 max 3764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3764 Ave neighs/atom = 0.941 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 252.926299218591, Press = 83.1013935810666 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 249.96022 -3.2160369 0 125.99123 11.921811 11403120 25000 250.79671 -2.65293 0 126.98673 10.179959 13413452 Loop time of 3.72177 on 1 procs for 1000 steps with 4000 atoms Performance: 23.215 ns/day, 1.034 hours/ns, 268.689 timesteps/s 19.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5402 | 2.5402 | 2.5402 | 0.0 | 68.25 Neigh | 0.24244 | 0.24244 | 0.24244 | 0.0 | 6.51 Comm | 0.10705 | 0.10705 | 0.10705 | 0.0 | 2.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.71812 | 0.71812 | 0.71812 | 0.0 | 19.30 Other | | 0.1139 | | | 3.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1143 ave 1143 max 1143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 3218 ave 3218 max 3218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3218 Ave neighs/atom = 0.8045 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 252.95101004942, Press = 79.5259154662063 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.04 | 5.04 | 5.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 250.79671 -2.65293 0 126.98673 10.179959 13413452 26000 254.04307 -2.261945 0 129.05579 8.8699429 15764818 Loop time of 3.44543 on 1 procs for 1000 steps with 4000 atoms Performance: 25.077 ns/day, 0.957 hours/ns, 290.239 timesteps/s 19.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1944 | 2.1944 | 2.1944 | 0.0 | 63.69 Neigh | 0.21231 | 0.21231 | 0.21231 | 0.0 | 6.16 Comm | 0.074898 | 0.074898 | 0.074898 | 0.0 | 2.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.84213 | 0.84213 | 0.84213 | 0.0 | 24.44 Other | | 0.1217 | | | 3.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1102 ave 1102 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2732 ave 2732 max 2732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2732 Ave neighs/atom = 0.683 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 252.94863937155, Press = 76.2082768148795 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.102 | 5.102 | 5.102 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 254.04307 -2.261945 0 129.05579 8.8699429 15764818 27000 251.2686 -1.9372111 0 127.94637 7.3998326 18518173 Loop time of 3.22817 on 1 procs for 1000 steps with 4000 atoms Performance: 26.764 ns/day, 0.897 hours/ns, 309.773 timesteps/s 20.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9443 | 1.9443 | 1.9443 | 0.0 | 60.23 Neigh | 0.22914 | 0.22914 | 0.22914 | 0.0 | 7.10 Comm | 0.010561 | 0.010561 | 0.010561 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.93031 | 0.93031 | 0.93031 | 0.0 | 28.82 Other | | 0.1138 | | | 3.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2286 ave 2286 max 2286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2286 Ave neighs/atom = 0.5715 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.928742258431, Press = 73.1255454941121 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.204 | 5.204 | 5.204 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 251.2686 -1.9372111 0 127.94637 7.3998326 18518173 28000 252.01676 -1.6545083 0 128.61581 6.3139102 21763959 Loop time of 3.05162 on 1 procs for 1000 steps with 4000 atoms Performance: 28.313 ns/day, 0.848 hours/ns, 327.694 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6735 | 1.6735 | 1.6735 | 0.0 | 54.84 Neigh | 0.21207 | 0.21207 | 0.21207 | 0.0 | 6.95 Comm | 0.074277 | 0.074277 | 0.074277 | 0.0 | 2.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.98614 | 0.98614 | 0.98614 | 0.0 | 32.32 Other | | 0.1056 | | | 3.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1001 ave 1001 max 1001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2004 ave 2004 max 2004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2004 Ave neighs/atom = 0.501 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.934860045131, Press = 70.2606030421121 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.317 | 5.317 | 5.317 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 252.01676 -1.6545083 0 128.61581 6.3139102 21763959 29000 252.22147 -1.5858709 0 128.79026 5.3846444 25559973 Loop time of 2.87649 on 1 procs for 1000 steps with 4000 atoms Performance: 30.037 ns/day, 0.799 hours/ns, 347.646 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.701 | 1.701 | 1.701 | 0.0 | 59.14 Neigh | 0.27915 | 0.27915 | 0.27915 | 0.0 | 9.70 Comm | 0.041751 | 0.041751 | 0.041751 | 0.0 | 1.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.83766 | 0.83766 | 0.83766 | 0.0 | 29.12 Other | | 0.01686 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1678 ave 1678 max 1678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1678 Ave neighs/atom = 0.4195 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.939923272478, Press = 67.5898172622741 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.443 | 5.443 | 5.443 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 252.22147 -1.5858709 0 128.79026 5.3846444 25559973 30000 254.08485 -1.2907424 0 130.04859 4.6413354 30012755 Loop time of 2.75454 on 1 procs for 1000 steps with 4000 atoms Performance: 31.366 ns/day, 0.765 hours/ns, 363.037 timesteps/s 20.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4527 | 1.4527 | 1.4527 | 0.0 | 52.74 Neigh | 0.53528 | 0.53528 | 0.53528 | 0.0 | 19.43 Comm | 0.10565 | 0.10565 | 0.10565 | 0.0 | 3.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.6118 | 0.6118 | 0.6118 | 0.0 | 22.21 Other | | 0.04911 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 874 ave 874 max 874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1403 ave 1403 max 1403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1403 Ave neighs/atom = 0.35075 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.940991729182, Press = 65.0973092362524 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.582 | 5.582 | 5.582 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 254.08485 -1.2907424 0 130.04859 4.6413354 30012755 31000 255.12638 -1.0471812 0 130.83053 3.9917597 35228137 Loop time of 2.67659 on 1 procs for 1000 steps with 4000 atoms Performance: 32.280 ns/day, 0.743 hours/ns, 373.610 timesteps/s 19.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3663 | 1.3663 | 1.3663 | 0.0 | 51.05 Neigh | 0.25258 | 0.25258 | 0.25258 | 0.0 | 9.44 Comm | 0.0092993 | 0.0092993 | 0.0092993 | 0.0 | 0.35 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.87148 | 0.87148 | 0.87148 | 0.0 | 32.56 Other | | 0.1769 | | | 6.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 824 ave 824 max 824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1183 ave 1183 max 1183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1183 Ave neighs/atom = 0.29575 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 252.94543590012, Press = 62.7671945503078 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.733 | 5.733 | 5.733 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 255.12638 -1.0471812 0 130.83053 3.9917597 35228137 32000 255.26779 -0.87836782 0 131.07244 3.4033019 41334509 Loop time of 2.60493 on 1 procs for 1000 steps with 4000 atoms Performance: 33.168 ns/day, 0.724 hours/ns, 383.887 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1847 | 1.1847 | 1.1847 | 0.0 | 45.48 Neigh | 0.37816 | 0.37816 | 0.37816 | 0.0 | 14.52 Comm | 0.041182 | 0.041182 | 0.041182 | 0.0 | 1.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.87026 | 0.87026 | 0.87026 | 0.0 | 33.41 Other | | 0.1306 | | | 5.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 785 ave 785 max 785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1039 Ave neighs/atom = 0.25975 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 252.985857625871, Press = 60.5857103922554 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.899 | 5.899 | 5.899 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 255.26779 -0.87836782 0 131.07244 3.4033019 41334509 33000 252.60437 -0.7892473 0 129.78481 2.8581823 48490826 Loop time of 2.447 on 1 procs for 1000 steps with 4000 atoms Performance: 35.309 ns/day, 0.680 hours/ns, 408.664 timesteps/s 20.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3418 | 1.3418 | 1.3418 | 0.0 | 54.84 Neigh | 0.38175 | 0.38175 | 0.38175 | 0.0 | 15.60 Comm | 0.0090802 | 0.0090802 | 0.0090802 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.63388 | 0.63388 | 0.63388 | 0.0 | 25.90 Other | | 0.08042 | | | 3.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 886 ave 886 max 886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886 Ave neighs/atom = 0.2215 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.986214310269, Press = 58.5403984907648 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.143 | 6.143 | 6.143 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 252.60437 -0.7892473 0 129.78481 2.8581823 48490826 34000 250.15266 -0.60519055 0 128.70155 2.4259414 56862378 Loop time of 2.45957 on 1 procs for 1000 steps with 4000 atoms Performance: 35.128 ns/day, 0.683 hours/ns, 406.575 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 49.15 Neigh | 0.3989 | 0.3989 | 0.3989 | 0.0 | 16.22 Comm | 0.072878 | 0.072878 | 0.072878 | 0.0 | 2.96 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.6984 | 0.6984 | 0.6984 | 0.0 | 28.40 Other | | 0.08039 | | | 3.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776 Ave neighs/atom = 0.194 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.997317282015, Press = 56.6198625125013 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.415 | 6.415 | 6.415 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 250.15266 -0.60519055 0 128.70155 2.4259414 56862378 35000 254.1065 -0.59718111 0 130.75334 2.0999597 66675917 Loop time of 2.40169 on 1 procs for 1000 steps with 4000 atoms Performance: 35.975 ns/day, 0.667 hours/ns, 416.374 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1761 | 1.1761 | 1.1761 | 0.0 | 48.97 Neigh | 0.36331 | 0.36331 | 0.36331 | 0.0 | 15.13 Comm | 0.040503 | 0.040503 | 0.040503 | 0.0 | 1.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.70959 | 0.70959 | 0.70959 | 0.0 | 29.55 Other | | 0.1121 | | | 4.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 669 ave 669 max 669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 695 ave 695 max 695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695 Ave neighs/atom = 0.17375 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 253.007837166954, Press = 54.8141937833289 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.715 | 6.715 | 6.715 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 254.1065 -0.59718111 0 130.75334 2.0999597 66675917 36000 253.21434 -0.47644596 0 130.41291 1.7797803 78115825 Loop time of 2.36354 on 1 procs for 1000 steps with 4000 atoms Performance: 36.555 ns/day, 0.657 hours/ns, 423.095 timesteps/s 19.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0033 | 1.0033 | 1.0033 | 0.0 | 42.45 Neigh | 0.43384 | 0.43384 | 0.43384 | 0.0 | 18.36 Comm | 0.0084169 | 0.0084169 | 0.0084169 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.90209 | 0.90209 | 0.90209 | 0.0 | 38.17 Other | | 0.01585 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 632 ave 632 max 632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 559 ave 559 max 559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559 Ave neighs/atom = 0.13975 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 252.970505173846, Press = 53.1135717634934 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.046 | 7.046 | 7.046 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 253.21434 -0.47644596 0 130.41291 1.7797803 78115825 37000 254.34901 -0.41077475 0 131.06511 1.5276399 91539347 Loop time of 2.35225 on 1 procs for 1000 steps with 4000 atoms Performance: 36.731 ns/day, 0.653 hours/ns, 425.125 timesteps/s 19.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54471 | 0.54471 | 0.54471 | 0.0 | 23.16 Neigh | 0.40883 | 0.40883 | 0.40883 | 0.0 | 17.38 Comm | 0.0082464 | 0.0082464 | 0.0082464 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.3106 | 1.3106 | 1.3106 | 0.0 | 55.72 Other | | 0.07983 | | | 3.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 602 ave 602 max 602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477 ave 477 max 477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477 Ave neighs/atom = 0.11925 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 252.980306031499, Press = 51.510398378177 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.409 | 7.409 | 7.409 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 254.34901 -0.41077475 0 131.06511 1.5276399 91539347 38000 255.14699 -0.34841967 0 131.53995 1.3119123 1.0725723e+08 Loop time of 2.39962 on 1 procs for 1000 steps with 4000 atoms Performance: 36.006 ns/day, 0.667 hours/ns, 416.732 timesteps/s 19.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98787 | 0.98787 | 0.98787 | 0.0 | 41.17 Neigh | 0.45093 | 0.45093 | 0.45093 | 0.0 | 18.79 Comm | 0.0082862 | 0.0082862 | 0.0082862 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.80841 | 0.80841 | 0.80841 | 0.0 | 33.69 Other | | 0.1441 | | | 6.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 570 ave 570 max 570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392 Ave neighs/atom = 0.098 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 252.995023060809, Press = 49.9968504923701 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.909 | 7.909 | 7.909 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 255.14699 -0.34841967 0 131.53995 1.3119123 1.0725723e+08 39000 255.74342 -0.32651283 0 131.87015 1.1267504 1.2561122e+08 Loop time of 2.35881 on 1 procs for 1000 steps with 4000 atoms Performance: 36.629 ns/day, 0.655 hours/ns, 423.943 timesteps/s 19.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84962 | 0.84962 | 0.84962 | 0.0 | 36.02 Neigh | 0.55124 | 0.55124 | 0.55124 | 0.0 | 23.37 Comm | 0.03998 | 0.03998 | 0.03998 | 0.0 | 1.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.87059 | 0.87059 | 0.87059 | 0.0 | 36.91 Other | | 0.04734 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 537 ave 537 max 537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332 ave 332 max 332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332 Ave neighs/atom = 0.083 Neighbor list builds = 48 Dangerous builds = 0 flag: Temp = 252.998789206658, Press = 48.5659429527135 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.464 | 8.464 | 8.464 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 255.74342 -0.32651283 0 131.87015 1.1267504 1.2561122e+08 40000 245.42427 -0.31131857 0 126.55126 0.91706113 1.4709826e+08 Loop time of 2.36142 on 1 procs for 1000 steps with 4000 atoms Performance: 36.588 ns/day, 0.656 hours/ns, 423.474 timesteps/s 19.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81286 | 0.81286 | 0.81286 | 0.0 | 34.42 Neigh | 0.59145 | 0.59145 | 0.59145 | 0.0 | 25.05 Comm | 0.039933 | 0.039933 | 0.039933 | 0.0 | 1.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.83795 | 0.83795 | 0.83795 | 0.0 | 35.49 Other | | 0.07919 | | | 3.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 283 ave 283 max 283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283 Ave neighs/atom = 0.07075 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 252.998924981221, Press = 47.2115872360552 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.077 | 9.077 | 9.077 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 245.42427 -0.31131857 0 126.55126 0.91706113 1.4709826e+08 41000 245.574 -0.20216727 0 126.73781 0.78814029 1.7207717e+08 Loop time of 2.36491 on 1 procs for 1000 steps with 4000 atoms Performance: 36.534 ns/day, 0.657 hours/ns, 422.850 timesteps/s 20.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93511 | 0.93511 | 0.93511 | 0.0 | 39.54 Neigh | 0.56874 | 0.56874 | 0.56874 | 0.0 | 24.05 Comm | 0.0077429 | 0.0077429 | 0.0077429 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.80614 | 0.80614 | 0.80614 | 0.0 | 34.09 Other | | 0.04715 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 222 ave 222 max 222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222 Ave neighs/atom = 0.0555 Neighbor list builds = 50 Dangerous builds = 0 flag: Temp = 252.965401721694, Press = 45.9279591068307 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.893 | 9.893 | 9.893 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 245.574 -0.20216727 0 126.73781 0.78814029 1.7207717e+08 42000 254.92463 -0.1379788 0 131.63545 0.69781376 2.013498e+08 Loop time of 2.43743 on 1 procs for 1000 steps with 4000 atoms Performance: 35.447 ns/day, 0.677 hours/ns, 410.268 timesteps/s 19.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89885 | 0.89885 | 0.89885 | 0.0 | 36.88 Neigh | 0.70957 | 0.70957 | 0.70957 | 0.0 | 29.11 Comm | 0.0077152 | 0.0077152 | 0.0077152 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.74223 | 0.74223 | 0.74223 | 0.0 | 30.45 Other | | 0.07904 | | | 3.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 185 ave 185 max 185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185 Ave neighs/atom = 0.04625 Neighbor list builds = 52 Dangerous builds = 0 flag: Temp = 252.969550503664, Press = 44.7102423765804 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.64 | 10.64 | 10.64 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 254.92463 -0.1379788 0 131.63545 0.69781376 2.013498e+08 43000 254.6322 -0.16237973 0 131.45989 0.59719446 2.3557724e+08 Loop time of 2.51542 on 1 procs for 1000 steps with 4000 atoms Performance: 34.348 ns/day, 0.699 hours/ns, 397.548 timesteps/s 19.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9292 | 0.9292 | 0.9292 | 0.0 | 36.94 Neigh | 0.63215 | 0.63215 | 0.63215 | 0.0 | 25.13 Comm | 0.039962 | 0.039962 | 0.039962 | 0.0 | 1.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.8673 | 0.8673 | 0.8673 | 0.0 | 34.48 Other | | 0.04677 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 449 ave 449 max 449 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 = 55 Dangerous builds = 0 flag: Temp = 252.970174348431, Press = 43.5535807936108 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 254.6322 -0.16237973 0 131.45989 0.59719446 2.3557724e+08 44000 252.01081 -0.14489645 0 130.12234 0.50467581 2.7558536e+08 Loop time of 2.60426 on 1 procs for 1000 steps with 4000 atoms Performance: 33.176 ns/day, 0.723 hours/ns, 383.986 timesteps/s 19.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82749 | 0.82749 | 0.82749 | 0.0 | 31.77 Neigh | 0.51904 | 0.51904 | 0.51904 | 0.0 | 19.93 Comm | 0.039675 | 0.039675 | 0.039675 | 0.0 | 1.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.1392 | 1.1392 | 1.1392 | 0.0 | 43.74 Other | | 0.07882 | | | 3.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 432 ave 432 max 432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 146 ave 146 max 146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 146 Ave neighs/atom = 0.0365 Neighbor list builds = 58 Dangerous builds = 0 flag: Temp = 252.980337660468, Press = 42.4537153343964 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.91 | 12.91 | 12.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 252.01081 -0.14489645 0 130.12234 0.50467581 2.7558536e+08 45000 250.79492 -0.15919555 0 129.47954 0.42959515 3.223311e+08 Loop time of 2.79891 on 1 procs for 1000 steps with 4000 atoms Performance: 30.869 ns/day, 0.777 hours/ns, 357.281 timesteps/s 19.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99232 | 0.99232 | 0.99232 | 0.0 | 35.45 Neigh | 0.68698 | 0.68698 | 0.68698 | 0.0 | 24.54 Comm | 0.0077801 | 0.0077801 | 0.0077801 | 0.0 | 0.28 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 1.0008 | 1.0008 | 1.0008 | 0.0 | 35.75 Other | | 0.111 | | | 3.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 400 ave 400 max 400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144 ave 144 max 144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144 Ave neighs/atom = 0.036 Neighbor list builds = 62 Dangerous builds = 0 flag: Temp = 252.988746497852, Press = 41.4067307618721 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.13 | 14.13 | 14.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 250.79492 -0.15919555 0 129.47954 0.42959515 3.223311e+08 46000 254.87233 -0.098580569 0 131.64781 0.37283105 3.7680889e+08 Loop time of 2.94343 on 1 procs for 1000 steps with 4000 atoms Performance: 29.354 ns/day, 0.818 hours/ns, 339.740 timesteps/s 18.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.078 | 1.078 | 1.078 | 0.0 | 36.62 Neigh | 0.85949 | 0.85949 | 0.85949 | 0.0 | 29.20 Comm | 0.0079119 | 0.0079119 | 0.0079119 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.81133 | 0.81133 | 0.81133 | 0.0 | 27.56 Other | | 0.1867 | | | 6.34 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: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116 Ave neighs/atom = 0.029 Neighbor list builds = 63 Dangerous builds = 0 flag: Temp = 252.99385768392, Press = 40.4090227639932 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.69 | 15.69 | 15.69 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 254.87233 -0.098580569 0 131.64781 0.37283105 3.7680889e+08 47000 249.80982 -0.06054389 0 129.06898 0.31289797 4.4043987e+08 Loop time of 3.00278 on 1 procs for 1000 steps with 4000 atoms Performance: 28.773 ns/day, 0.834 hours/ns, 333.025 timesteps/s 19.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0137 | 1.0137 | 1.0137 | 0.0 | 33.76 Neigh | 1.1604 | 1.1604 | 1.1604 | 0.0 | 38.64 Comm | 0.10373 | 0.10373 | 0.10373 | 0.0 | 3.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58261 | 0.58261 | 0.58261 | 0.0 | 19.40 Other | | 0.1423 | | | 4.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 361 ave 361 max 361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85 ave 85 max 85 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85 Ave neighs/atom = 0.02125 Neighbor list builds = 67 Dangerous builds = 0 flag: Temp = 252.994469357889, Press = 39.4573308052623 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 17.41 | 17.41 | 17.41 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 249.80982 -0.06054389 0 129.06898 0.31289797 4.4043987e+08 48000 254.58036 -0.088387798 0 131.50708 0.27318969 5.147294e+08 Loop time of 3.17453 on 1 procs for 1000 steps with 4000 atoms Performance: 27.217 ns/day, 0.882 hours/ns, 315.007 timesteps/s 19.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 37.75 Neigh | 0.83573 | 0.83573 | 0.83573 | 0.0 | 26.33 Comm | 0.0076644 | 0.0076644 | 0.0076644 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.0548 | 1.0548 | 1.0548 | 0.0 | 33.23 Other | | 0.07786 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 347 ave 347 max 347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77 ave 77 max 77 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77 Ave neighs/atom = 0.01925 Neighbor list builds = 70 Dangerous builds = 0 flag: Temp = 253.0012494831, Press = 38.5486657226098 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.87 | 19.87 | 19.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 254.58036 -0.088387798 0 131.50708 0.27318969 5.147294e+08 49000 250.79629 -0.045979146 0 129.59346 0.23002056 6.014285e+08 Loop time of 3.42778 on 1 procs for 1000 steps with 4000 atoms Performance: 25.206 ns/day, 0.952 hours/ns, 291.734 timesteps/s 19.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72475 | 0.72475 | 0.72475 | 0.0 | 21.14 Neigh | 1.4426 | 1.4426 | 1.4426 | 0.0 | 42.08 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 3.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.079 | 1.079 | 1.079 | 0.0 | 31.48 Other | | 0.07768 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60 Ave neighs/atom = 0.015 Neighbor list builds = 73 Dangerous builds = 0 flag: Temp = 253.003917666744, Press = 37.6802450812081 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 21.98 | 21.98 | 21.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 250.79629 -0.045979146 0 129.59346 0.23002056 6.014285e+08 50000 253.63396 -0.055499425 0 131.05077 0.1993723 7.0260261e+08 Loop time of 3.84977 on 1 procs for 1000 steps with 4000 atoms Performance: 22.443 ns/day, 1.069 hours/ns, 259.756 timesteps/s 19.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84761 | 0.84761 | 0.84761 | 0.0 | 22.02 Neigh | 2.0097 | 2.0097 | 2.0097 | 0.0 | 52.20 Comm | 0.043755 | 0.043755 | 0.043755 | 0.0 | 1.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.87122 | 0.87122 | 0.87122 | 0.0 | 22.63 Other | | 0.07747 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 314 ave 314 max 314 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 = 76 Dangerous builds = 0 flag: Temp = 253.012737127535, Press = 36.8495374247579 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 253.63396 -0.055499425 0 131.05077 0.1993723 7.0260261e+08 51000 257.21442 -0.047164535 0 132.90988 0.17315901 8.2055058e+08 Loop time of 4.36087 on 1 procs for 1000 steps with 4000 atoms Performance: 19.813 ns/day, 1.211 hours/ns, 229.312 timesteps/s 18.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62261 | 0.62261 | 0.62261 | 0.0 | 14.28 Neigh | 2.5894 | 2.5894 | 2.5894 | 0.0 | 59.38 Comm | 0.10394 | 0.10394 | 0.10394 | 0.0 | 2.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.96745 | 0.96745 | 0.96745 | 0.0 | 22.18 Other | | 0.07749 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 285 ave 285 max 285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44 ave 44 max 44 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44 Ave neighs/atom = 0.011 Neighbor list builds = 82 Dangerous builds = 0 flag: Temp = 253.015817390947, Press = 36.0541942234927 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 28.3 | 28.3 | 28.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 257.21442 -0.047164535 0 132.90988 0.17315901 8.2055058e+08 52000 252.48124 -0.024554551 0 130.48586 0.14569356 9.5811095e+08 Loop time of 4.62466 on 1 procs for 1000 steps with 4000 atoms Performance: 18.682 ns/day, 1.285 hours/ns, 216.232 timesteps/s 19.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94263 | 0.94263 | 0.94263 | 0.0 | 20.38 Neigh | 2.8542 | 2.8542 | 2.8542 | 0.0 | 61.72 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 0.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.71122 | 0.71122 | 0.71122 | 0.0 | 15.38 Other | | 0.07688 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 271 ave 271 max 271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41 ave 41 max 41 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41 Ave neighs/atom = 0.01025 Neighbor list builds = 84 Dangerous builds = 0 flag: Temp = 253.014476907561, Press = 35.2920583927803 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 31.96 | 31.96 | 31.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 52000 252.48124 -0.024554551 0 130.48586 0.14569356 9.5811095e+08 53000 253.26469 -0.037517683 0 130.87787 0.12500691 1.1183937e+09 Loop time of 5.25475 on 1 procs for 1000 steps with 4000 atoms Performance: 16.442 ns/day, 1.460 hours/ns, 190.304 timesteps/s 19.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89495 | 0.89495 | 0.89495 | 0.0 | 17.03 Neigh | 3.4503 | 3.4503 | 3.4503 | 0.0 | 65.66 Comm | 0.039847 | 0.039847 | 0.039847 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.8247 | 0.8247 | 0.8247 | 0.0 | 15.69 Other | | 0.04495 | | | 0.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37 ave 37 max 37 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37 Ave neighs/atom = 0.00925 Neighbor list builds = 87 Dangerous builds = 0 flag: Temp = 253.012846672167, Press = 34.5611426066408 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 36.45 | 36.45 | 36.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53000 253.26469 -0.037517683 0 130.87787 0.12500691 1.1183937e+09 54000 254.22637 -0.013697941 0 131.39879 0.10748609 1.3053879e+09 Loop time of 5.90091 on 1 procs for 1000 steps with 4000 atoms Performance: 14.642 ns/day, 1.639 hours/ns, 169.465 timesteps/s 18.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61345 | 0.61345 | 0.61345 | 0.0 | 10.40 Neigh | 4.2827 | 4.2827 | 4.2827 | 0.0 | 72.58 Comm | 0.0077305 | 0.0077305 | 0.0077305 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.92034 | 0.92034 | 0.92034 | 0.0 | 15.60 Other | | 0.07671 | | | 1.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 239 ave 239 max 239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36 Ave neighs/atom = 0.009 Neighbor list builds = 90 Dangerous builds = 0 flag: Temp = 253.017228929195, Press = 33.8596068381062 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 42.45 | 42.45 | 42.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54000 254.22637 -0.013697941 0 131.39879 0.10748609 1.3053879e+09 55000 256.2909 -0.024915933 0 132.45475 0.092889005 1.5234204e+09 Loop time of 6.58592 on 1 procs for 1000 steps with 4000 atoms Performance: 13.119 ns/day, 1.829 hours/ns, 151.839 timesteps/s 19.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7819 | 0.7819 | 0.7819 | 0.0 | 11.87 Neigh | 4.7913 | 4.7913 | 4.7913 | 0.0 | 72.75 Comm | 0.040026 | 0.040026 | 0.040026 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.89625 | 0.89625 | 0.89625 | 0.0 | 13.61 Other | | 0.0764 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 231 ave 231 max 231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30 ave 30 max 30 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30 Ave neighs/atom = 0.0075 Neighbor list builds = 97 Dangerous builds = 68 flag: Temp = 253.023547315999, Press = 33.1857464833107 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 47.99 | 47.99 | 47.99 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55000 256.2909 -0.024915933 0 132.45475 0.092889005 1.5234204e+09 56000 255.86472 -0.013562993 0 132.24581 0.079451757 1.7774228e+09 Loop time of 7.56809 on 1 procs for 1000 steps with 4000 atoms Performance: 11.416 ns/day, 2.102 hours/ns, 132.134 timesteps/s 18.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78522 | 0.78522 | 0.78522 | 0.0 | 10.38 Neigh | 5.7668 | 5.7668 | 5.7668 | 0.0 | 76.20 Comm | 0.19544 | 0.19544 | 0.19544 | 0.0 | 2.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.7764 | 0.7764 | 0.7764 | 0.0 | 10.26 Other | | 0.04417 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 224 ave 224 max 224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27 ave 27 max 27 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27 Ave neighs/atom = 0.00675 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 253.025260141502, Press = 32.5379816693554 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 55.96 | 55.96 | 55.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56000 255.86472 -0.013562993 0 132.24581 0.079451757 1.7774228e+09 57000 248.0177 -0.010176992 0 128.19298 0.066027754 2.073506e+09 Loop time of 8.14339 on 1 procs for 1000 steps with 4000 atoms Performance: 10.610 ns/day, 2.262 hours/ns, 122.799 timesteps/s 18.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76088 | 0.76088 | 0.76088 | 0.0 | 9.34 Neigh | 6.3016 | 6.3016 | 6.3016 | 0.0 | 77.38 Comm | 0.19655 | 0.19655 | 0.19655 | 0.0 | 2.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.8082 | 0.8082 | 0.8082 | 0.0 | 9.92 Other | | 0.07614 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 217 ave 217 max 217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23 ave 23 max 23 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23 Ave neighs/atom = 0.00575 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 253.026516494617, Press = 31.9148499453457 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 64.14 | 64.14 | 64.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57000 248.0177 -0.010176992 0 128.19298 0.066027754 2.073506e+09 58000 253.89731 -0.012556574 0 131.22984 0.057955509 2.418455e+09 Loop time of 8.95604 on 1 procs for 1000 steps with 4000 atoms Performance: 9.647 ns/day, 2.488 hours/ns, 111.656 timesteps/s 18.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68602 | 0.68602 | 0.68602 | 0.0 | 7.66 Neigh | 6.865 | 6.865 | 6.865 | 0.0 | 76.65 Comm | 0.17395 | 0.17395 | 0.17395 | 0.0 | 1.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.2188 | 1.2188 | 1.2188 | 0.0 | 13.61 Other | | 0.01231 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 212 ave 212 max 212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17 ave 17 max 17 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17 Ave neighs/atom = 0.00425 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 253.034120066201, Press = 31.3149943100256 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 73.93 | 73.93 | 73.93 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58000 253.89731 -0.012556574 0 131.22984 0.057955509 2.418455e+09 59000 250.35717 -0.003756433 0 129.4087 0.04902454 2.8192385e+09 Loop time of 9.7891 on 1 procs for 1000 steps with 4000 atoms Performance: 8.826 ns/day, 2.719 hours/ns, 102.154 timesteps/s 18.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78778 | 0.78778 | 0.78778 | 0.0 | 8.05 Neigh | 7.8067 | 7.8067 | 7.8067 | 0.0 | 79.75 Comm | 0.24483 | 0.24483 | 0.24483 | 0.0 | 2.50 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.74515 | 0.74515 | 0.74515 | 0.0 | 7.61 Other | | 0.2046 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 196 ave 196 max 196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13 ave 13 max 13 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13 Ave neighs/atom = 0.00325 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 253.02067392526, Press = 30.7371458192089 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 83.87 | 83.87 | 83.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59000 250.35717 -0.003756433 0 129.4087 0.04902454 2.8192385e+09 60000 253.61357 -0.008400629 0 131.08732 0.042599642 3.2864218e+09 Loop time of 10.9751 on 1 procs for 1000 steps with 4000 atoms Performance: 7.872 ns/day, 3.049 hours/ns, 91.115 timesteps/s 18.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77902 | 0.77902 | 0.77902 | 0.0 | 7.10 Neigh | 9.1573 | 9.1573 | 9.1573 | 0.0 | 83.44 Comm | 0.25029 | 0.25029 | 0.25029 | 0.0 | 2.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.68033 | 0.68033 | 0.68033 | 0.0 | 6.20 Other | | 0.1081 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 186 ave 186 max 186 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 = 100 Dangerous builds = 100 flag: Temp = 253.017480123397, Press = 30.1801358361444 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 97.57 | 97.57 | 97.57 Mbytes Step Temp E_pair E_mol TotEng Press Volume 60000 253.61357 -0.008400629 0 131.08732 0.042599642 3.2864218e+09 61000 254.61759 -0.0027881999 0 131.61193 0.036698714 3.8303554e+09 Loop time of 12.4519 on 1 procs for 1000 steps with 4000 atoms Performance: 6.939 ns/day, 3.459 hours/ns, 80.309 timesteps/s 18.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69161 | 0.69161 | 0.69161 | 0.0 | 5.55 Neigh | 10.593 | 10.593 | 10.593 | 0.0 | 85.07 Comm | 0.34186 | 0.34186 | 0.34186 | 0.0 | 2.75 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.81296 | 0.81296 | 0.81296 | 0.0 | 6.53 Other | | 0.01215 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 173 ave 173 max 173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8 Ave neighs/atom = 0.002 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 253.009502558925, Press = 29.6428664821744 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 113.8 | 113.8 | 113.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61000 254.61759 -0.0027881999 0 131.61193 0.036698714 3.8303554e+09 62000 256.28517 -0.0023202992 0 132.47439 0.03168844 4.4650482e+09 Loop time of 13.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 6.458 ns/day, 3.716 hours/ns, 74.748 timesteps/s 18.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68813 | 0.68813 | 0.68813 | 0.0 | 5.14 Neigh | 11.392 | 11.392 | 11.392 | 0.0 | 85.15 Comm | 0.36052 | 0.36052 | 0.36052 | 0.0 | 2.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.89374 | 0.89374 | 0.89374 | 0.0 | 6.68 Other | | 0.04423 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 165 ave 165 max 165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15 ave 15 max 15 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15 Ave neighs/atom = 0.00375 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 253.018936841041, Press = 29.124320091479 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 130.7 | 130.7 | 130.7 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62000 256.28517 -0.0023202992 0 132.47439 0.03168844 4.4650482e+09 63000 247.08435 -0.011976133 0 127.70872 0.026228011 5.2000836e+09 Loop time of 15.3964 on 1 procs for 1000 steps with 4000 atoms Performance: 5.612 ns/day, 4.277 hours/ns, 64.950 timesteps/s 17.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6718 | 0.6718 | 0.6718 | 0.0 | 4.36 Neigh | 13.524 | 13.524 | 13.524 | 0.0 | 87.84 Comm | 0.43456 | 0.43456 | 0.43456 | 0.0 | 2.82 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.75426 | 0.75426 | 0.75426 | 0.0 | 4.90 Other | | 0.0121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 168 ave 168 max 168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 17 ave 17 max 17 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17 Ave neighs/atom = 0.00425 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.995537019607, Press = 28.6235374627796 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 150.5 | 150.5 | 150.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63000 247.08435 -0.011976133 0 127.70872 0.026228011 5.2000836e+09 64000 252.59543 -0.031053612 0 130.53838 0.023023677 6.0556693e+09 Loop time of 17.0806 on 1 procs for 1000 steps with 4000 atoms Performance: 5.058 ns/day, 4.745 hours/ns, 58.546 timesteps/s 17.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86697 | 0.86697 | 0.86697 | 0.0 | 5.08 Neigh | 14.821 | 14.821 | 14.821 | 0.0 | 86.77 Comm | 0.51118 | 0.51118 | 0.51118 | 0.0 | 2.99 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.86956 | 0.86956 | 0.86956 | 0.0 | 5.09 Other | | 0.0121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 160 ave 160 max 160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14 ave 14 max 14 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14 Ave neighs/atom = 0.0035 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.980171347647, Press = 28.1396334887138 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 175.2 | 175.2 | 175.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64000 252.59543 -0.031053612 0 130.53838 0.023023677 6.0556693e+09 65000 253.20362 -0.005935231 0 130.87788 0.01981175 7.055133e+09 Loop time of 19.0934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.374 timesteps/s 17.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55194 | 0.55194 | 0.55194 | 0.0 | 2.89 Neigh | 17.345 | 17.345 | 17.345 | 0.0 | 90.84 Comm | 0.60155 | 0.60155 | 0.60155 | 0.0 | 3.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.54729 | 0.54729 | 0.54729 | 0.0 | 2.87 Other | | 0.04792 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 152 ave 152 max 152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13 ave 13 max 13 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13 Ave neighs/atom = 0.00325 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.986128825231, Press = 27.6717760899081 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 200.9 | 200.9 | 200.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65000 253.20362 -0.005935231 0 130.87788 0.01981175 7.055133e+09 66000 252.18131 -0.011531505 0 130.34384 0.016948943 8.2143852e+09 Loop time of 21.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.097 ns/day, 5.858 hours/ns, 47.417 timesteps/s 17.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6984 | 0.6984 | 0.6984 | 0.0 | 3.31 Neigh | 18.916 | 18.916 | 18.916 | 0.0 | 89.69 Comm | 0.65115 | 0.65115 | 0.65115 | 0.0 | 3.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.78786 | 0.78786 | 0.78786 | 0.0 | 3.74 Other | | 0.03599 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 143 ave 143 max 143 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 = 100 Dangerous builds = 100 flag: Temp = 252.970344185785, Press = 27.2191821512367 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 230.8 | 230.8 | 230.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66000 252.18131 -0.011531505 0 130.34384 0.016948943 8.2143852e+09 67000 255.32337 -0.0060374891 0 131.97351 0.014738217 9.5636596e+09 Loop time of 26.0433 on 1 procs for 1000 steps with 4000 atoms Performance: 3.318 ns/day, 7.234 hours/ns, 38.398 timesteps/s 16.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62633 | 0.62633 | 0.62633 | 0.0 | 2.40 Neigh | 23.821 | 23.821 | 23.821 | 0.0 | 91.47 Comm | 0.82032 | 0.82032 | 0.82032 | 0.0 | 3.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.76367 | 0.76367 | 0.76367 | 0.0 | 2.93 Other | | 0.01196 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 139 ave 139 max 139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9 ave 9 max 9 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9 Ave neighs/atom = 0.00225 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.96175915662, Press = 26.7811234312481 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 269.4 | 269.4 | 269.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67000 255.32337 -0.0060374891 0 131.97351 0.014738217 9.5636596e+09 68000 250.57558 -0.0021017612 0 129.52325 0.012432043 1.1137485e+10 Loop time of 28.4828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.033 ns/day, 7.912 hours/ns, 35.109 timesteps/s 17.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57471 | 0.57471 | 0.57471 | 0.0 | 2.02 Neigh | 25.883 | 25.883 | 25.883 | 0.0 | 90.87 Comm | 0.91531 | 0.91531 | 0.91531 | 0.0 | 3.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.033 | 1.033 | 1.033 | 0.0 | 3.63 Other | | 0.07632 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 134 ave 134 max 134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.968274424137, Press = 26.3569148577216 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 312.1 | 312.1 | 312.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68000 250.57558 -0.0021017612 0 129.52325 0.012432043 1.1137485e+10 69000 249.61235 -0.00056763485 0 129.02688 0.010633692 1.2960054e+10 Loop time of 33.1996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.222 hours/ns, 30.121 timesteps/s 16.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79446 | 0.79446 | 0.79446 | 0.0 | 2.39 Neigh | 30.265 | 30.265 | 30.265 | 0.0 | 91.16 Comm | 1.1274 | 1.1274 | 1.1274 | 0.0 | 3.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.96803 | 0.96803 | 0.96803 | 0.0 | 2.92 Other | | 0.04424 | | | 0.13 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.952580220392, Press = 25.945911281956 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 361.5 | 361.5 | 361.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69000 249.61235 -0.00056763485 0 129.02688 0.010633692 1.2960054e+10 70000 252.97685 -0.00037655224 0 130.76622 0.0092596607 1.5083887e+10 Loop time of 37.5982 on 1 procs for 1000 steps with 4000 atoms Performance: 2.298 ns/day, 10.444 hours/ns, 26.597 timesteps/s 17.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49845 | 0.49845 | 0.49845 | 0.0 | 1.33 Neigh | 35.014 | 35.014 | 35.014 | 0.0 | 93.13 Comm | 1.1918 | 1.1918 | 1.1918 | 0.0 | 3.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.84929 | 0.84929 | 0.84929 | 0.0 | 2.26 Other | | 0.04422 | | | 0.12 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: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 252.952081798587, Press = 25.5475100845911 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 415.9 | 415.9 | 415.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 70000 252.97685 -0.00037655224 0 130.76622 0.0092596607 1.5083887e+10 71000 252.66989 -0.0029303543 0 130.60499 0.0079481889 1.7550497e+10 Loop time of 47.5383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.205 hours/ns, 21.036 timesteps/s 15.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81102 | 0.81102 | 0.81102 | 0.0 | 1.71 Neigh | 44.303 | 44.303 | 44.303 | 0.0 | 93.19 Comm | 1.4416 | 1.4416 | 1.4416 | 0.0 | 3.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.93847 | 0.93847 | 0.93847 | 0.0 | 1.97 Other | | 0.04438 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 115 ave 115 max 115 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 = 252.940596301432, Press = 25.1611417450146 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 481.4 | 481.4 | 481.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 71000 252.66989 -0.0029303543 0 130.60499 0.0079481889 1.7550497e+10 72000 256.38135 -0.0027402704 0 132.52368 0.0069310362 2.0421633e+10 Loop time of 55.5713 on 1 procs for 1000 steps with 4000 atoms Performance: 1.555 ns/day, 15.436 hours/ns, 17.995 timesteps/s 15.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52569 | 0.52569 | 0.52569 | 0.0 | 0.95 Neigh | 52.56 | 52.56 | 52.56 | 0.0 | 94.58 Comm | 1.6001 | 1.6001 | 1.6001 | 0.0 | 2.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.80919 | 0.80919 | 0.80919 | 0.0 | 1.46 Other | | 0.07633 | | | 0.14 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: 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 = 252.939909150058, Press = 24.7862719791553 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 566 | 566 | 566 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72000 256.38135 -0.0027402704 0 132.52368 0.0069310362 2.0421633e+10 73000 248.39 0.0068755906 2.5293461e+10 Loop time of 63.8161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.727 hours/ns, 15.670 timesteps/s 16.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54738 | 0.54738 | 0.54738 | 0.0 | 0.86 Neigh | 60.169 | 60.169 | 60.169 | 0.0 | 94.28 Comm | 2.0621 | 2.0621 | 2.0621 | 0.0 | 3.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 1.0256 | 1.0256 | 1.0256 | 0.0 | 1.61 Other | | 0.01247 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 83 ave 83 max 83 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.838526994236, Press = 29.5152517798592 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 699.9 | 699.9 | 699.9 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73000 314.98204 -0.014294239 0 162.80349 0.0068755906 2.5293461e+10 74000 307.08071 -0.0070913957 0 158.7264 0.0057689718 2.9386439e+10 Loop time of 74.9257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.153 ns/day, 20.813 hours/ns, 13.347 timesteps/s 16.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73647 | 0.73647 | 0.73647 | 0.0 | 0.98 Neigh | 70.98 | 70.98 | 70.98 | 0.0 | 94.73 Comm | 2.2875 | 2.2875 | 2.2875 | 0.0 | 3.05 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.87757 | 0.87757 | 0.87757 | 0.0 | 1.17 Other | | 0.04447 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 78 ave 78 max 78 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4 ave 4 max 4 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4 Ave neighs/atom = 0.001 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 312.810419617242, Press = 29.0882047113077 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 804 | 804 | 804 Mbytes Step Temp E_pair E_mol TotEng Press Volume 74000 307.08071 -0.0070913957 0 158.7264 0.0057689718 2.9386439e+10 75000 312.80836 -0.0096268368 0 161.68455 0.0050577514 3.4149341e+10 Loop time of 89.4638 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.851 hours/ns, 11.178 timesteps/s 15.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50756 | 0.50756 | 0.50756 | 0.0 | 0.57 Neigh | 85.355 | 85.355 | 85.355 | 0.0 | 95.41 Comm | 2.7229 | 2.7229 | 2.7229 | 0.0 | 3.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.83372 | 0.83372 | 0.83372 | 0.0 | 0.93 Other | | 0.0443 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 71 ave 71 max 71 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 = 312.796094781694, Press = 28.6733292842186 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : : 0.001 Per MPI rank memory allocation (min/avg/max) = 949.3 | 949.3 | 949.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75000 328.98287 -0.0011401108 0 170.05383 0.0052482674 3.4608272e+10 76000 331.46828 0 0 171.3397 0.0045513092 4.021062e+10 Loop time of 106.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.542 hours/ns, 9.403 timesteps/s 14.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55144 | 0.55144 | 0.55144 | 0.0 | 0.52 Neigh | 101.43 | 101.43 | 101.43 | 0.0 | 95.37 Comm | 3.3217 | 3.3217 | 3.3217 | 0.0 | 3.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 1.0367 | 1.0367 | 1.0367 | 0.0 | 0.97 Other | | 0.0125 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 332.76548629399, Press = 30.0221485707111 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1091 | 1091 | 1091 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76000 331.46828 0 0 171.3397 0.0045513092 4.021062e+10 77000 331.55798 0 0 171.38607 0.0039167656 4.6737667e+10 Loop time of 134.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.339 hours/ns, 7.439 timesteps/s 13.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80637 | 0.80637 | 0.80637 | 0.0 | 0.60 Neigh | 129.09 | 129.09 | 129.09 | 0.0 | 96.03 Comm | 3.6407 | 3.6407 | 3.6407 | 0.0 | 2.71 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.7775 | 0.7775 | 0.7775 | 0.0 | 0.58 Other | | 0.1084 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 68 ave 68 max 68 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Neighbor list builds = 100 Dangerous builds = 100 flag: Temp = 332.776914800913, Press = 29.6058115725426 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1280 | 1280 | 1280 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77000 331.55798 0 0 171.38607 0.0039167656 4.6737667e+10 78000 335.84542 0 0 173.6023 0.0034136786 5.4319021e+10 Loop time of 145.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.509 hours/ns, 6.857 timesteps/s 14.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67738 | 0.67738 | 0.67738 | 0.0 | 0.46 Neigh | 140.19 | 140.19 | 140.19 | 0.0 | 96.13 Comm | 4.1932 | 4.1932 | 4.1932 | 0.0 | 2.88 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.69755 | 0.69755 | 0.69755 | 0.0 | 0.48 Other | | 0.07632 | | | 0.05 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 = 332.791152101306, Press = 29.2008573803508 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1482 | 1482 | 1482 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78000 335.84542 0 0 173.6023 0.0034136786 5.4319021e+10 79000 338.65877 0 0 175.05655 0.0029620803 6.312489e+10 Loop time of 542.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 150.578 hours/ns, 1.845 timesteps/s 17.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.665 | 2.665 | 2.665 | 0.0 | 0.49 Neigh | 510.89 | 510.89 | 510.89 | 0.0 | 94.25 Comm | 25.664 | 25.664 | 25.664 | 0.0 | 4.73 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 2.4992 | 2.4992 | 2.4992 | 0.0 | 0.46 Other | | 0.3603 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 59 ave 59 max 59 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 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 = 332.803834830238, Press = 28.8068262193689 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1719 | 1719 | 1719 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79000 338.65877 0 0 175.05655 0.0029620803 6.312489e+10 80000 327.63339 -5.9314599e-05 0 169.35735 0.0024669854 7.3325534e+10 Loop time of 1077.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.080 ns/day, 299.436 hours/ns, 0.928 timesteps/s 17.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2175 | 3.2175 | 3.2175 | 0.0 | 0.30 Neigh | 1040.4 | 1040.4 | 1040.4 | 0.0 | 96.52 Comm | 28.816 | 28.816 | 28.816 | 0.0 | 2.67 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 4.9426 | 4.9426 | 4.9426 | 0.0 | 0.46 Other | | 0.557 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 58 ave 58 max 58 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 = 332.799504156357, Press = 28.4232825891447 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 1995 | 1995 | 1995 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80000 327.63339 -5.9314599e-05 0 169.35735 0.0024669854 7.3325534e+10 81000 331.24149 0 0 171.22248 0.0021470623 8.5179526e+10 Loop time of 1180.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.073 ns/day, 327.841 hours/ns, 0.847 timesteps/s 19.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1314 | 3.1314 | 3.1314 | 0.0 | 0.27 Neigh | 1143 | 1143 | 1143 | 0.0 | 96.85 Comm | 29.37 | 29.37 | 29.37 | 0.0 | 2.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 4.5145 | 4.5145 | 4.5145 | 0.0 | 0.38 Other | | 0.1708 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 54 ave 54 max 54 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 = 332.808619288527, Press = 28.049814108143 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2314 | 2314 | 2314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81000 331.24149 0 0 171.22248 0.0021470623 8.5179526e+10 82000 335.59196 0 0 173.47129 0.0018730251 9.8924327e+10 Loop time of 1248.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.069 ns/day, 346.731 hours/ns, 0.801 timesteps/s 20.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5921 | 2.5921 | 2.5921 | 0.0 | 0.21 Neigh | 1205.6 | 1205.6 | 1205.6 | 0.0 | 96.58 Comm | 34.794 | 34.794 | 34.794 | 0.0 | 2.79 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 5.0122 | 5.0122 | 5.0122 | 0.0 | 0.40 Other | | 0.2386 | | | 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: 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 = 332.811858286252, Press = 27.686029285271 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 2676 | 2676 | 2676 Mbytes Step Temp E_pair E_mol TotEng Press Volume 82000 335.59196 0 0 173.47129 0.0018730251 9.8924327e+10 83000 333.70865 0 0 172.49778 0.0016038082 1.1488152e+11 Loop time of 1354.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.064 ns/day, 376.383 hours/ns, 0.738 timesteps/s 22.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4097 | 2.4097 | 2.4097 | 0.0 | 0.18 Neigh | 1315.7 | 1315.7 | 1315.7 | 0.0 | 97.10 Comm | 33.257 | 33.257 | 33.257 | 0.0 | 2.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 3.3993 | 3.3993 | 3.3993 | 0.0 | 0.25 Other | | 0.2565 | | | 0.02 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 = 332.812716018266, Press = 27.3315567585502 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3103 | 3103 | 3103 Mbytes Step Temp E_pair E_mol TotEng Press Volume 83000 333.70865 0 0 172.49778 0.0016038082 1.1488152e+11 84000 336.45047 0 0 173.91506 0.0013927506 1.3337761e+11 Loop time of 1498.09 on 1 procs for 1000 steps with 4000 atoms Performance: 0.058 ns/day, 416.135 hours/ns, 0.668 timesteps/s 23.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8875 | 2.8875