LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 5.61315 5.61315 5.61315 Created orthogonal box = (0 0 0) to (56.1315 56.1315 56.1315) 1 by 1 by 1 MPI processor grid Created 2000 atoms Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 32.2485 ghost atom cutoff = 32.2485 binsize = 16.1242, bins = 4 4 4 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) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 253.15 -1780.1809 0 -1714.7692 395.05421 176855.59 1000 236.49927 -1697.1808 0 -1636.0715 37.950026 185474.86 Loop time of 2870.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.030 ns/day, 797.308 hours/ns, 0.348 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2846.6 | 2846.6 | 2846.6 | 0.0 | 99.17 Neigh | 14.71 | 14.71 | 14.71 | 0.0 | 0.51 Comm | 3.9559 | 3.9559 | 3.9559 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 3.6709 | 3.6709 | 3.6709 | 0.0 | 0.13 Other | | 1.38 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17807 ave 17807 max 17807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.27656e+06 ave 2.27656e+06 max 2.27656e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2276564 Ave neighs/atom = 1138.28 Neighbor list builds = 7 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) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1000 236.49927 -1697.1808 0 -1636.0715 37.950026 185474.86 2000 244.1431 -1711.9221 0 -1648.8378 18.542424 184803.75 Loop time of 2900.34 on 1 procs for 1000 steps with 2000 atoms Performance: 0.030 ns/day, 805.651 hours/ns, 0.345 timesteps/s 22.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2881.4 | 2881.4 | 2881.4 | 0.0 | 99.35 Neigh | 13.554 | 13.554 | 13.554 | 0.0 | 0.47 Comm | 2.896 | 2.896 | 2.896 | 0.0 | 0.10 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 2.1598 | 2.1598 | 2.1598 | 0.0 | 0.07 Other | | 0.3086 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17804 ave 17804 max 17804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.27817e+06 ave 2.27817e+06 max 2.27817e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2278174 Ave neighs/atom = 1139.09 Neighbor list builds = 6 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) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 2000 244.1431 -1711.9221 0 -1648.8378 18.542424 184803.75 3000 250.44232 -1711.3283 0 -1646.6162 -10.101213 185264.47 Loop time of 2854.88 on 1 procs for 1000 steps with 2000 atoms Performance: 0.030 ns/day, 793.021 hours/ns, 0.350 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 | 2834.8 | 2834.8 | 2834.8 | 0.0 | 99.30 Neigh | 13.641 | 13.641 | 13.641 | 0.0 | 0.48 Comm | 2.37 | 2.37 | 2.37 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.7122 | 2.7122 | 2.7122 | 0.0 | 0.10 Other | | 1.399 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17838 ave 17838 max 17838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.27535e+06 ave 2.27535e+06 max 2.27535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2275348 Ave neighs/atom = 1137.67 Neighbor list builds = 6 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) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 3000 250.44232 -1711.3283 0 -1646.6162 -10.101213 185264.47 4000 253.44184 -1708.2111 0 -1642.724 -46.99995 185804.8 Loop time of 2801.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.031 ns/day, 778.121 hours/ns, 0.357 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 | 2781.9 | 2781.9 | 2781.9 | 0.0 | 99.31 Neigh | 14.046 | 14.046 | 14.046 | 0.0 | 0.50 Comm | 2.0876 | 2.0876 | 2.0876 | 0.0 | 0.07 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.1621 | 2.1621 | 2.1621 | 0.0 | 0.08 Other | | 1.03 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17813 ave 17813 max 17813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.2751e+06 ave 2.2751e+06 max 2.2751e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2275102 Ave neighs/atom = 1137.55 Neighbor list builds = 6 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) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 4000 253.44184 -1708.2111 0 -1642.724 -46.99995 185804.8 5000 250.10938 -1709.8858 0 -1645.2597 -17.643523 185370.52 Loop time of 2725.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.032 ns/day, 757.006 hours/ns, 0.367 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 | 2707 | 2707 | 2707 | 0.0 | 99.33 Neigh | 12.036 | 12.036 | 12.036 | 0.0 | 0.44 Comm | 2.5955 | 2.5955 | 2.5955 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.7012 | 2.7012 | 2.7012 | 0.0 | 0.10 Other | | 0.8723 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17824 ave 17824 max 17824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.28129e+06 ave 2.28129e+06 max 2.28129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2281287 Ave neighs/atom = 1140.64 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 249.860386030043, Press = -26.7681524670048 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 5000 250.10938 -1709.8858 0 -1645.2597 -17.643523 185370.52 6000 249.65578 -1710.0737 0 -1645.5648 -43.28965 185640.28 Loop time of 2629.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.033 ns/day, 730.431 hours/ns, 0.380 timesteps/s 24.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2609.8 | 2609.8 | 2609.8 | 0.0 | 99.25 Neigh | 12.399 | 12.399 | 12.399 | 0.0 | 0.47 Comm | 3.2452 | 3.2452 | 3.2452 | 0.0 | 0.12 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 3.2475 | 3.2475 | 3.2475 | 0.0 | 0.12 Other | | 0.8665 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17841 ave 17841 max 17841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.27231e+06 ave 2.27231e+06 max 2.27231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2272310 Ave neighs/atom = 1136.15 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.173989109626, Press = -6.17675597763452 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 6000 249.65578 -1710.0737 0 -1645.5648 -43.28965 185640.28 7000 243.60274 -1709.9392 0 -1646.9944 -94.527838 186070.59 Loop time of 2478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.035 ns/day, 688.333 hours/ns, 0.404 timesteps/s 26.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2460.1 | 2460.1 | 2460.1 | 0.0 | 99.28 Neigh | 12.668 | 12.668 | 12.668 | 0.0 | 0.51 Comm | 2.3096 | 2.3096 | 2.3096 | 0.0 | 0.09 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 2.1362 | 2.1362 | 2.1362 | 0.0 | 0.09 Other | | 0.8203 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17846 ave 17846 max 17846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.26683e+06 ave 2.26683e+06 max 2.26683e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2266834 Ave neighs/atom = 1133.42 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 252.982014160168, Press = -1.25944368703398 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 7000 243.60274 -1709.9392 0 -1646.9944 -94.527838 186070.59 8000 245.97037 -1708.8769 0 -1645.3204 -96.46388 186192.26 Loop time of 2422.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.036 ns/day, 672.964 hours/ns, 0.413 timesteps/s 26.4% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2404 | 2404 | 2404 | 0.0 | 99.23 Neigh | 13.227 | 13.227 | 13.227 | 0.0 | 0.55 Comm | 2.5881 | 2.5881 | 2.5881 | 0.0 | 0.11 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 2.008 | 2.008 | 2.008 | 0.0 | 0.08 Other | | 0.8061 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17827 ave 17827 max 17827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.27393e+06 ave 2.27393e+06 max 2.27393e+06 min Histogram: 1 0 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2265447 Ave neighs/atom = 1132.72 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.740883438368, Press = -3.76774866007186 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 8000 281.0906 -1703.0033 0 -1630.372 47.75863 185649.03 9000 272.95947 -1703.2999 0 -1632.7697 -52.102756 186566.92 Loop time of 2226.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.039 ns/day, 618.360 hours/ns, 0.449 timesteps/s 28.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2209.2 | 2209.2 | 2209.2 | 0.0 | 99.24 Neigh | 11.644 | 11.644 | 11.644 | 0.0 | 0.52 Comm | 2.1918 | 2.1918 | 2.1918 | 0.0 | 0.10 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 2.2562 | 2.2562 | 2.2562 | 0.0 | 0.10 Other | | 0.8019 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17792 ave 17792 max 17792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.26179e+06 ave 2.26179e+06 max 2.26179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2261791 Ave neighs/atom = 1130.9 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.822934110832, Press = -2.07879349644715 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 9000 272.95947 -1703.2999 0 -1632.7697 -52.102756 186566.92 10000 282.3957 -1704.2401 0 -1631.2715 -63.409973 186732.11 Loop time of 1942.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.044 ns/day, 539.517 hours/ns, 0.515 timesteps/s 33.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1927.6 | 1927.6 | 1927.6 | 0.0 | 99.24 Neigh | 10.192 | 10.192 | 10.192 | 0.0 | 0.52 Comm | 2.0753 | 2.0753 | 2.0753 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.931 | 1.931 | 1.931 | 0.0 | 0.10 Other | | 0.4718 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17793 ave 17793 max 17793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.26464e+06 ave 2.26464e+06 max 2.26464e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2264645 Ave neighs/atom = 1132.32 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 273.539445205859, Press = 0.464930650848835 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 10000 282.3957 -1704.2401 0 -1631.2715 -63.409973 186732.11 11000 268.70031 -1704.4568 0 -1635.0271 -7.1810788 185925.32 Loop time of 1907.09 on 1 procs for 1000 steps with 2000 atoms Performance: 0.045 ns/day, 529.748 hours/ns, 0.524 timesteps/s 33.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.5 | 1893.5 | 1893.5 | 0.0 | 99.29 Neigh | 9.1769 | 9.1769 | 9.1769 | 0.0 | 0.48 Comm | 1.7439 | 1.7439 | 1.7439 | 0.0 | 0.09 Ou| 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5784 | 1.5784 | 1.5784 | 0.0 | 0.08 Other | | 0.6092 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17734 ave 17734 max 17734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.25995e+06 ave 2.25995e+06 max 2.25995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2259952 Ave neighs/atom = 1129.98 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.199706494883, Press = 3.300247953743 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11000 342.85643 -1683.6837 0 -1595.0926 79.863108 187619.58 12000 336.0408 -1683.3908 0 -1596.5609 34.218676 187983.85 Loop time of 1820.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.047 ns/day, 505.585 hours/ns, 0.549 timesteps/s 35.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1806.1 | 1806.1 | 1806.1 | 0.0 | 99.23 Neigh | 10.562 | 10.562 | 10.562 | 0.0 | 0.58 Comm | 1.6413 | 1.6413 | 1.6413 | 0.0 | 0.09 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 1.2532 | 1.2532 | 1.2532 | 0.0 | 0.07 Other | | 0.5932 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17635 ave 17635 max 17635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24867e+06 ave 2.24867e+06 max 2.24867e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2248669 Ave neighs/atom = 1124.33 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.390526523774, Press = -0.069206259970715 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12000 336.0408 -1683.3908 0 -1596.5609 34.218676 187983.85 13000 336.05675 -1688.1015 0 -1601.2675 -102.47272 189153.36 Loop time of 1519.1 on 1 procs for 1000 steps with 2000 atoms Performance: 0.057 ns/day, 421.971 hours/ns, 0.658 timesteps/s 42.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1507 | 1507 | 1507 | 0.0 | 99.20 Neigh | 8.657 | 8.657 | 8.657 | 0.0 | 0.57 Comm | 1.7257 | 1.7257 | 1.7257 | 0.0 | 0.11 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 1.0009 | 1.0009 | 1.0009 | 0.0 | 0.07 Other | | 0.7344 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17697 ave 17697 max 17697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.2354e+06 ave 2.2354e+06 max 2.2354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2235401 Ave neighs/atom = 1117.7 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.286087106275, Press = 1.56415837189007 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13000 336.05675 -1688.1015 0 -1601.2675 -102.47272 189153.36 14000 338.78576 -1686.6238 0 -1599.0846 67.483816 187487.01 Loop time of 1771.91 on 1 procs for 1000 steps with 2000 atoms Performance: 0.049 ns/day, 492.196 hours/ns, 0.564 timesteps/s 36.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1756.2 | 1756.2 | 1756.2 | 0.0 | 99.12 Neigh | 11.621 | 11.621 | 11.621 | 0.0 | 0.66 Comm | 2.0046 | 2.0046 | 2.0046 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.4006 | 1.4006 | 1.4006 | 0.0 | 0.08 Other | | 0.6531 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17776 ave 17776 max 17776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.2558e+06 ave 2.2558e+06 max 2.2558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2255800 Ave neighs/atom = 1127.9 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.165677392976, Press = 1.608883194224 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14000 338.78576 -1686.6238 0 -1599.0846 67.483816 187487.01 15000 340.16155 -1681.8538 0 -1593.9591 14.616993 188416 Loop time of 2267.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.038 ns/day, 629.898 hours/ns, 0.441 timesteps/s 28.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2250.8 | 2250.8 | 2250.8 | 0.0 | 99.26 Neigh | 12.165 | 12.165 | 12.165 | 0.0 | 0.54 Comm | 2.3353 | 2.3353 | 2.3353 | 0.0 | 0.10 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 1.5931 | 1.5931 | 1.5931 | 0.0 | 0.07 Other | | 0.7105 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17671 ave 17671 max 17671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.2443e+06 ave 2.2443e+06 max 2.2443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2244302 Ave neighs/atom = 1122.15 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.875031810314, Press = 1.13930974633526 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15000 340.16155 -1681.8538 0 -1593.9591 14.616993 188416 16000 336.77538 -1680.3654 0 -1593.3457 -14.328111 188804.99 Loop time of 2488.87 on 1 procs for 1000 steps with 2000 atoms Performance: 0.035 ns/day, 691.354 hours/ns, 0.402 timesteps/s 25.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2467 | 2467 | 2467 | 0.0 | 99.12 Neigh | 15.514 | 15.514 | 15.514 | 0.0 | 0.62 Comm | 2.7737 | 2.7737 | 2.7737 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.3345 | 2.3345 | 2.3345 | 0.0 | 0.09 Other | | 1.208 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17573 ave 17573 max 17573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23838e+06 ave 2.23838e+06 max 2.23838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2238378 Ave neighs/atom = 1119.19 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 332.89676160648, Press = 0.250056714063753 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 16000 336.77538 -1680.3654 0 -1593.3457 -14.328111 188804.99 17000 335.30442 -1683.4942 0 -1596.8545 -16.019799 188537.59 Loop time of 2391.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.036 ns/day, 664.346 hours/ns, 0.418 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2373.3 | 2373.3 | 2373.3 | 0.0 | 99.23 Neigh | 13.21 | 13.21 | 13.21 | 0.0 | 0.55 Comm | 2.3511 | 2.3511 | 2.3511 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 2.4336 | 2.4336 | 2.4336 | 0.0 | 0.10 Other | | 0.3759 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17693 ave 17693 max 17693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24734e+06 ave 2.24734e+06 max 2.24734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2247338 Ave neighs/atom = 1123.67 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.953443267435, Press = 0.96057927391977 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17000 335.30442 -1683.4942 0 -1596.8545 -16.019799 188537.59 18000 336.08543 -1682.6299 0 -1595.7885 -89.824352 189431.37 Loop time of 2409.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.036 ns/day, 669.189 hours/ns, 0.415 timesteps/s 26.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2391.5 | 2391.5 | 2391.5 | 0.0 | 99.27 Neigh | 12.446 | 12.446 | 12.446 | 0.0 | 0.52 Comm | 2.8416 | 2.8416 | 2.8416 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.7759 | 1.7759 | 1.7759 | 0.0 | 0.07 Other | | 0.5079 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17640 ave 17640 max 17640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24807e+06 ave 2.24807e+06 max 2.24807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2248066 Ave neighs/atom = 1124.03 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.261833832499, Press = 1.34890475339095 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 18000 336.08543 -1682.6299 0 -1595.7885 -89.824352 189431.37 19000 333.48217 -1680.5154 0 -1594.3466 91.884328 187581.67 Loop time of 2332.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.037 ns/day, 647.836 hours/ns, 0.429 timesteps/s 27.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2313 | 2313 | 2313 | 0.0 | 99.18 Neigh | 15.068 | 15.068 | 15.068 | 0.0 | 0.65 Comm | 2.3519 | 2.3519 | 2.3519 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 1.3619 | 1.3619 | 1.3619 | 0.0 | 0.06 Other | | 0.4529 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17715 ave 17715 max 17715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.25633e+06 ave 2.25633e+06 max 2.25633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2256334 Ave neighs/atom = 1128.17 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.387146567492, Press = 1.20560277003118 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19000 333.48217 -1680.5154 0 -1594.3466 91.884328 187581.67 20000 341.10055 -1685.0768 0 -1596.9394 -21.699009 188612.52 Loop time of 2259.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.038 ns/day, 627.550 hours/ns, 0.443 timesteps/s 28.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.2 | 2241.2 | 2241.2 | 0.0 | 99.20 Neigh | 13.638 | 13.638 | 13.638 | 0.0 | 0.60 Comm | 1.9104 | 1.9104 | 1.9104 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 2.0429 | 2.0429 | 2.0429 | 0.0 | 0.09 Other | | 0.374 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17697 ave 17697 max 17697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23953e+06 ave 2.23953e+06 max 2.23953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2239529 Ave neighs/atom = 1119.76 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.525668706262, Press = 0.223491257297796 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20000 341.10055 -1685.0768 0 -1596.9394 -21.699009 188612.52 21000 326.20606 -1685.3452 0 -1601.0565 22.570946 187836.66 Loop time of 2212.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.039 ns/day, 614.517 hours/ns, 0.452 timesteps/s 29.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2193.2 | 2193.2 | 2193.2 | 0.0 | 99.14 Neigh | 13.488 | 13.488 | 13.488 | 0.0 | 0.61 Comm | 2.7286 | 2.7286 | 2.7286 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 2.2231 | 2.2231 | 2.2231 | 0.0 | 0.10 Other | | 0.6529 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17743 ave 17743 max 17743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.25159e+06 ave 2.25159e+06 max 2.25159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2251588 Ave neighs/atom = 1125.79 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.554472987525, Press = 1.02736633802783 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21000 326.20606 -1685.3452 0 -1601.0565 22.570946 187836.66 22000 330.25631 -1682.4688 0 -1597.1335 12.816602 188226.85 Loop time of 1936.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.045 ns/day, 537.850 hours/ns, 0.516 timesteps/s 33.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1919.6 | 1919.6 | 1919.6 | 0.0 | 99.14 Neigh | 10.811 | 10.811 | 10.811 | 0.0 | 0.56 Comm | 1.6405 | 1.6405 | 1.6405 | 0.0 | 0.08 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 3.2801 | 3.2801 | 3.2801 | 0.0 | 0.17 Other | | 0.9525 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17630 ave 17630 max 17630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24354e+06 ave 2.24354e+06 max 2.24354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2243542 Ave neighs/atom = 1121.77 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.616121684243, Press = 0.422075512400108 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22000 330.25631 -1682.4688 0 -1597.1335 12.816602 188226.85 23000 321.48089 -1687.3658 0 -1604.298 -20.352413 188101 Loop time of 1636.06 on 1 procs for 1000 steps with 2000 atoms Performance: 0.053 ns/day, 454.460 hours/ns, 0.611 timesteps/s 39.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1624.3 | 1624.3 | 1624.3 | 0.0 | 99.28 Neigh | 8.8217 | 8.8217 | 8.8217 | 0.0 | 0.54 Comm | 1.0843 | 1.0843 | 1.0843 | 0.0 | 0.07 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 1.4594 | 1.4594 | 1.4594 | 0.0 | 0.09 Other | | 0.3572 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17685 ave 17685 max 17685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24326e+06 ave 2.24326e+06 max 2.24326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2243263 Ave neighs/atom = 1121.63 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.440103273985, Press = 0.30538701984154 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23000 321.48089 -1687.3658 0 -1604.298 -20.352413 188101 24000 325.5172 -1682.5234 0 -1598.4126 -43.218362 188799.25 Loop time of 1535.22 on 1 procs for 1000 steps with 2000 atoms Performance: 0.056 ns/day, 426.451 hours/ns, 0.651 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1521.2 | 1521.2 | 1521.2 | 0.0 | 99.09 Neigh | 10.127 | 10.127 | 10.127 | 0.0 | 0.66 Comm | 1.9866 | 1.9866 | 1.9866 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.694 | 1.694 | 1.694 | 0.0 | 0.11 Other | | 0.2116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17700 ave 17700 max 17700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23972e+06 ave 2.23972e+06 max 2.23972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2239717 Ave neighs/atom = 1119.86 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.364525353753, Press = 0.865501950479429 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 24000 325.5172 -1682.5234 0 -1598.4126 -43.218362 188799.25 25000 344.04683 -1677.8156 0 -1588.917 31.486986 188589.58 Loop time of 1473.01 on 1 procs for 1000 steps with 2000 atoms Performance: 0.059 ns/day, 409.170 hours/ns, 0.679 timesteps/s 43.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1457 | 1457 | 1457 | 0.0 | 98.91 Neigh | 9.1427 | 9.1427 | 9.1427 | 0.0 | 0.62 Comm | 2.5115 | 2.5115 | 2.5115 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 2.8758 | 2.8758 | 2.8758 | 0.0 | 0.20 Other | | 1.468 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17616 ave 17616 max 17616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24448e+06 ave 2.24448e+06 max 2.24448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2244482 Ave neighs/atom = 1122.24 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.489161389366, Press = 0.536027660072615 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25000 344.04683 -1677.8156 0 -1588.917 31.486986 188589.58 26000 334.87751 -1686.3396 0 -1599.8103 21.216645 187956.24 Loop time of 1311.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.066 ns/day, 364.341 hours/ns, 0.762 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1299.9 | 1299.9 | 1299.9 | 0.0 | 99.10 Neigh | 7.062 | 7.062 | 7.062 | 0.0 | 0.54 Comm | 1.722 | 1.722 | 1.722 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.4476 | 1.4476 | 1.4476 | 0.0 | 0.11 Other | | 1.542 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24265e+06 ave 2.24265e+06 max 2.24265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2242654 Ave neighs/atom = 1121.33 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.483334220068, Press = 0.19912222560829 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26000 334.87751 -1686.3396 0 -1599.8103 21.216645 187956.24 27000 332.64726 -1681.7579 0 -1595.8048 -84.199187 189381.85 Loop time of 1266.77 on 1 procs for 1000 steps with 2000 atoms Performance: 0.068 ns/day, 351.879 hours/ns, 0.789 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1256.2 | 1256.2 | 1256.2 | 0.0 | 99.17 Neigh | 8.1789 | 8.1789 | 8.1789 | 0.0 | 0.65 Comm | 0.93126 | 0.93126 | 0.93126 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1721 | 1.1721 | 1.1721 | 0.0 | 0.09 Other | | 0.2364 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17589 ave 17589 max 17589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23371e+06 ave 2.23371e+06 max 2.23371e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2233708 Ave neighs/atom = 1116.85 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.525425131044, Press = 0.630357690849669 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27000 332.64726 -1681.7579 0 -1595.8048 -84.199187 189381.85 28000 332.69415 -1685.5279 0 -1599.5627 99.004646 187118.41 Loop time of 1262.37 on 1 procs for 1000 steps with 2000 atoms Performance: 0.068 ns/day, 350.658 hours/ns, 0.792 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1251.4 | 1251.4 | 1251.4 | 0.0 | 99.13 Neigh | 8.1752 | 8.1752 | 8.1752 | 0.0 | 0.65 Comm | 1.2062 | 1.2062 | 1.2062 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1233 | 1.1233 | 1.1233 | 0.0 | 0.09 Other | | 0.4798 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17748 ave 17748 max 17748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.25839e+06 ave 2.25839e+06 max 2.25839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2258394 Ave neighs/atom = 1129.2 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.470883515007, Press = 0.667449162628697 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28000 332.69415 -1685.5279 0 -1599.5627 99.004646 187118.41 29000 341.19348 -1683.0098 0 -1594.8485 -15.491579 188719.76 Loop time of 1263.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.068 ns/day, 351.090 hours/ns, 0.791 timesteps/s 49.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1253.2 | 1253.2 | 1253.2 | 0.0 | 99.15 Neigh | 7.8681 | 7.8681 | 7.8681 | 0.0 | 0.62 Comm | 1.2697 | 1.2697 | 1.2697 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1317 | 1.1317 | 1.1317 | 0.0 | 0.09 Other | | 0.4873 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17627 ave 17627 max 17627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23888e+06 ave 2.23888e+06 max 2.23888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2238879 Ave neighs/atom = 1119.44 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.4734267347, Press = 0.191163746919677 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29000 341.19348 -1683.0098 0 -1594.8485 -15.491579 188719.76 30000 346.93365 -1684.1162 0 -1594.4717 15.130628 188369.71 Loop time of 1155.16 on 1 procs for 1000 steps with 2000 atoms Performance: 0.075 ns/day, 320.877 hours/ns, 0.866 timesteps/s 54.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1144.9 | 1144.9 | 1144.9 | 0.0 | 99.11 Neigh | 7.7007 | 7.7007 | 7.7007 | 0.0 | 0.67 Comm | 1.4055 | 1.4055 | 1.4055 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.88155 | 0.88155 | 0.88155 | 0.0 | 0.08 Other | | 0.2649 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17622 ave 17622 max 17622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24665e+06 ave 2.24665e+06 max 2.24665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2246646 Ave neighs/atom = 1123.32 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.495968393593, Press = 0.821142833839155 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30000 346.93365 -1684.1162 0 -1594.4717 15.130628 188369.71 31000 336.69182 -1681.4732 0 -1594.4751 91.508622 187560.69 Loop time of 1265.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.068 ns/day, 351.430 hours/ns, 0.790 timesteps/s 49.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1254.4 | 1254.4 | 1254.4 | 0.0 | 99.15 Neigh | 7.5623 | 7.5623 | 7.5623 | 0.0 | 0.60 Comm | 1.4378 | 1.4378 | 1.4378 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.1097 | 1.1097 | 1.1097 | 0.0 | 0.09 Other | | 0.6628 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17677 ave 17677 max 17677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.25186e+06 ave 2.25186e+06 max 2.25186e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2251856 Ave neighs/atom = 1125.93 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.463605587096, Press = 0.15309417052075 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31000 336.69182 -1681.4732 0 -1594.4751 91.508622 187560.69 32000 329.2015 -1686.9159 0 -1601.8532 -147.59261 189617.41 Loop time of 1185.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.073 ns/day, 329.233 hours/ns, 0.844 timesteps/s 53.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1176.3 | 1176.3 | 1176.3 | 0.0 | 99.25 Neigh | 6.878 | 6.878 | 6.878 | 0.0 | 0.58 Comm | 0.96955 | 0.96955 | 0.96955 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.71247 | 0.71247 | 0.71247 | 0.0 | 0.06 Other | | 0.3567 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17675 ave 17675 max 17675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.2275e+06 ave 2.2275e+06 max 2.2275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2227497 Ave neighs/atom = 1113.75 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.441558576728, Press = 0.135179357217586 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32000 329.2015 -1686.9159 0 -1601.8532 -147.59261 189617.41 33000 329.50046 -1684.04 0 -1598.9001 -25.961023 188508.25 Loop time of 1244.35 on 1 procs for 1000 steps with 2000 atoms Performance: 0.069 ns/day, 345.652 hours/ns, 0.804 timesteps/s 50.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1234.7 | 1234.7 | 1234.7 | 0.0 | 99.23 Neigh | 6.7954 | 6.7954 | 6.7954 | 0.0 | 0.55 Comm | 1.4409 | 1.4409 | 1.4409 | 0.0 | 0.12 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.95 | 0.95 | 0.95 | 0.0 | 0.08 Other | | 0.4262 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17685 ave 17685 max 17685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24508e+06 ave 2.24508e+06 max 2.24508e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2245081 Ave neighs/atom = 1122.54 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.436567454162, Press = 0.552925368354949 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 33000 329.50046 -1684.04 0 -1598.9001 -25.961023 188508.25 34000 330.07927 -1684.3413 0 -1599.0518 1.9092112 188239.14 Loop time of 1343.96 on 1 procs for 1000 steps with 2000 atoms Performance: 0.064 ns/day, 373.323 hours/ns, 0.744 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1334.1 | 1334.1 | 1334.1 | 0.0 | 99.27 Neigh | 7.1499 | 7.1499 | 7.1499 | 0.0 | 0.53 Comm | 1.4314 | 1.4314 | 1.4314 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.97099 | 0.97099 | 0.97099 | 0.0 | 0.07 Other | | 0.2708 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24741e+06 ave 2.24741e+06 max 2.24741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2247409 Ave neighs/atom = 1123.7 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.468825682162, Press = 0.440002645413974 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34000 330.07927 -1684.3413 0 -1599.0518 1.9092112 188239.14 35000 333.05955 -1684.0815 0 -1598.0219 34.748382 187885.2 Loop time of 1345.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.064 ns/day, 373.622 hours/ns, 0.743 timesteps/s 46.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1334.2 | 1334.2 | 1334.2 | 0.0 | 99.20 Neigh | 7.5955 | 7.5955 | 7.5955 | 0.0 | 0.56 Comm | 1.5632 | 1.5632 | 1.5632 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.4277 | 1.4277 | 1.4277 | 0.0 | 0.11 Other | | 0.2143 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17746 ave 17746 max 17746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24856e+06 ave 2.24856e+06 max 2.24856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2248564 Ave neighs/atom = 1124.28 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.46833209142, Press = 0.401478813561667 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 35000 333.05955 -1684.0815 0 -1598.0219 34.748382 187885.2 36000 319.1297 -1683.9084 0 -1601.4481 -91.657277 189067.5 Loop time of 1590.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.054 ns/day, 441.702 hours/ns, 0.629 timesteps/s 39.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1577 | 1577 | 1577 | 0.0 | 99.18 Neigh | 9.664 | 9.664 | 9.664 | 0.0 | 0.61 Comm | 1.2073 | 1.2073 | 1.2073 | 0.0 | 0.08 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 1.7605 | 1.7605 | 1.7605 | 0.0 | 0.11 Other | | 0.446 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17671 ave 17671 max 17671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23437e+06 ave 2.23437e+06 max 2.23437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2234373 Ave neighs/atom = 1117.19 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.487507948849, Press = 0.113968484232742 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 36000 319.1297 -1683.9084 0 -1601.4481 -91.657277 189067.5 37000 329.16687 -1683.2636 0 -1598.2098 -78.200877 189192.31 Loop time of 1617.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.053 ns/day, 449.394 hours/ns, 0.618 timesteps/s 39.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.7 | 1603.7 | 1603.7 | 0.0 | 99.13 Neigh | 10.682 | 10.682 | 10.682 | 0.0 | 0.66 Comm | 1.6546 | 1.6546 | 1.6546 | 0.0 | 0.10 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 1.4276 | 1.4276 | 1.4276 | 0.0 | 0.09 Other | | 0.3612 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17690 ave 17690 max 17690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24654e+06 ave 2.24654e+06 max 2.24654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2246544 Ave neighs/atom = 1123.27 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.471991054337, Press = 0.623316416856351 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37000 329.16687 -1683.2636 0 -1598.2098 -78.200877 189192.31 38000 343.18166 -1683.6501 0 -1594.975 108.80042 187400.46 Loop time of 1567.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.055 ns/day, 435.487 hours/ns, 0.638 timesteps/s 40.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1556.4 | 1556.4 | 1556.4 | 0.0 | 99.28 Neigh | 8.3809 | 8.3809 | 8.3809 | 0.0 | 0.53 Comm | 1.4394 | 1.4394 | 1.4394 | 0.0 | 0.09 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.2326 | 1.2326 | 1.2326 | 0.0 | 0.08 Other | | 0.2915 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17687 ave 17687 max 17687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24893e+06 ave 2.24893e+06 max 2.24893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2248928 Ave neighs/atom = 1124.46 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.449660923749, Press = 0.316466211820275 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38000 343.18166 -1683.6501 0 -1594.975 108.80042 187400.46 39000 338.07975 -1684.1876 0 -1596.8308 -8.5583726 188522.59 Loop time of 1531.28 on 1 procs for 1000 steps with 2000 atoms Performance: 0.056 ns/day, 425.357 hours/ns, 0.653 timesteps/s 41.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1519.5 | 1519.5 | 1519.5 | 0.0 | 99.23 Neigh | 8.542 | 8.542 | 8.542 | 0.0 | 0.56 Comm | 1.5269 | 1.5269 | 1.5269 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3886 | 1.3886 | 1.3886 | 0.0 | 0.09 Other | | 0.3614 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17705 ave 17705 max 17705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23502e+06 ave 2.23502e+06 max 2.23502e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2235023 Ave neighs/atom = 1117.51 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.518281623313, Press = 0.123282137358658 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39000 338.07975 -1684.1876 0 -1596.8308 -8.5583726 188522.59 40000 315.66709 -1683.7555 0 -1602.19 -70.683308 188827.26 Loop time of 1520.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.057 ns/day, 422.409 hours/ns, 0.658 timesteps/s 41.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1506.8 | 1506.8 | 1506.8 | 0.0 | 99.09 Neigh | 8.8561 | 8.8561 | 8.8561 | 0.0 | 0.58 Comm | 1.9333 | 1.9333 | 1.9333 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.5825 | 1.5825 | 1.5825 | 0.0 | 0.10 Other | | 1.456 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17704 ave 17704 max 17704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24137e+06 ave 2.24137e+06 max 2.24137e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2241374 Ave neighs/atom = 1120.69 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.465929265878, Press = 0.361158124215388 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40000 315.66709 -1683.7555 0 -1602.19 -70.683308 188827.26 41000 332.99511 -1684.5169 0 -1598.474 76.19617 187483.2 Loop time of 1442.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.060 ns/day, 400.622 hours/ns, 0.693 timesteps/s 43.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1428.2 | 1428.2 | 1428.2 | 0.0 | 99.03 Neigh | 7.7351 | 7.7351 | 7.7351 | 0.0 | 0.54 Comm | 1.5581 | 1.5581 | 1.5581 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 4.2799 | 4.2799 | 4.2799 | 0.0 | 0.30 Other | | 0.4219 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17744 ave 17744 max 17744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.25854e+06 ave 2.25854e+06 max 2.25854e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2258538 Ave neighs/atom = 1129.27 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.468157116916, Press = 0.471558115006559 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41000 332.99511 -1684.5169 0 -1598.474 76.19617 187483.2 42000 324.26333 -1685.8574 0 -1602.0706 -65.935559 188745.31 Loop time of 1310.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.066 ns/day, 363.936 hours/ns, 0.763 timesteps/s 48.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1297.6 | 1297.6 | 1297.6 | 0.0 | 99.04 Neigh | 7.1539 | 7.1539 | 7.1539 | 0.0 | 0.55 Comm | 1.7099 | 1.7099 | 1.7099 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 3.3227 | 3.3227 | 3.3227 | 0.0 | 0.25 Other | | 0.3392 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17670 ave 17670 max 17670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23182e+06 ave 2.23182e+06 max 2.23182e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2231821 Ave neighs/atom = 1115.91 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.432054580099, Press = -0.00609632417651954 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 42000 324.26333 -1685.8574 0 -1602.0706 -65.935559 188745.31 43000 333.44565 -1681.4691 0 -1595.3097 -77.507295 189357.47 Loop time of 1256.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.069 ns/day, 349.063 hours/ns, 0.796 timesteps/s 50.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1246.4 | 1246.4 | 1246.4 | 0.0 | 99.19 Neigh | 8.0026 | 8.0026 | 8.0026 | 0.0 | 0.64 Comm | 1.0287 | 1.0287 | 1.0287 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.82594 | 0.82594 | 0.82594 | 0.0 | 0.07 Other | | 0.3773 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17671 ave 17671 max 17671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.2391e+06 ave 2.2391e+06 max 2.2391e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2239099 Ave neighs/atom = 1119.55 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.396666026128, Press = 0.605642648981121 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43000 333.44565 -1681.4691 0 -1595.3097 -77.507295 189357.47 44000 335.56731 -1683.7661 0 -1597.0586 33.540013 188016.75 Loop time of 1107.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.078 ns/day, 307.565 hours/ns, 0.903 timesteps/s 56.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1095.7 | 1095.7 | 1095.7 | 0.0 | 98.96 Neigh | 6.6308 | 6.6308 | 6.6308 | 0.0 | 0.60 Comm | 0.98986 | 0.98986 | 0.98986 | 0.0 | 0.09 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 3.5407 | 3.5407 | 3.5407 | 0.0 | 0.32 Other | | 0.3835 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17705 ave 17705 max 17705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24611e+06 ave 2.24611e+06 max 2.24611e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2246110 Ave neighs/atom = 1123.06 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.4030097164, Press = 0.224255692108829 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44000 335.56731 -1683.7661 0 -1597.0586 33.540013 188016.75 45000 333.42558 -1684.8965 0 -1598.7423 -31.249932 188589.39 Loop time of 992.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.087 ns/day, 275.657 hours/ns, 1.008 timesteps/s 63.5% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 984.78 | 984.78 | 984.78 | 0.0 | 99.24 Neigh | 5.5079 | 5.5079 | 5.5079 | 0.0 | 0.56 Comm | 0.98078 | 0.98078 | 0.98078 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.82949 | 0.82949 | 0.82949 | 0.0 | 0.08 Other | | 0.2675 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17702 ave 17702 max 17702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23753e+06 ave 2.23753e+06 max 2.23753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2237534 Ave neighs/atom = 1118.77 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.426996064265, Press = 0.100162976828396 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45000 333.42558 -1684.8965 0 -1598.7423 -31.249932 188589.39 46000 333.95219 -1683.9927 0 -1597.7024 75.504843 187496.02 Loop time of 1083.94 on 1 procs for 1000 steps with 2000 atoms Performance: 0.080 ns/day, 301.094 hours/ns, 0.923 timesteps/s 58.3% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1074.4 | 1074.4 | 1074.4 | 0.0 | 99.12 Neigh | 7.0592 | 7.0592 | 7.0592 | 0.0 | 0.65 Comm | 0.95501 | 0.95501 | 0.95501 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.9498 | 0.9498 | 0.9498 | 0.0 | 0.09 Other | | 0.5268 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17779 ave 17779 max 17779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.25342e+06 ave 2.25342e+06 max 2.25342e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2253423 Ave neighs/atom = 1126.71 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.334769170415, Press = 0.47815326207532 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46000 333.95219 -1683.9927 0 -1597.7024 75.504843 187496.02 47000 344.01918 -1684.4176 0 -1595.5262 23.162402 188254.87 Loop time of 1037.64 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 288.232 hours/ns, 0.964 timesteps/s 60.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1028.4 | 1028.4 | 1028.4 | 0.0 | 99.11 Neigh | 6.7134 | 6.7134 | 6.7134 | 0.0 | 0.65 Comm | 1.0799 | 1.0799 | 1.0799 | 0.0 | 0.10 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.95672 | 0.95672 | 0.95672 | 0.0 | 0.09 Other | | 0.4839 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17745 ave 17745 max 17745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.2399e+06 ave 2.2399e+06 max 2.2399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2239903 Ave neighs/atom = 1119.95 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.357880550263, Press = 0.0790695610293568 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47000 344.01918 -1684.4176 0 -1595.5262 23.162402 188254.87 48000 330.02375 -1683.6339 0 -1598.3587 -2.8273057 188348.92 Loop time of 1036.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.083 ns/day, 287.932 hours/ns, 0.965 timesteps/s 60.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1027.7 | 1027.7 | 1027.7 | 0.0 | 99.15 Neigh | 6.7332 | 6.7332 | 6.7332 | 0.0 | 0.65 Comm | 0.84171 | 0.84171 | 0.84171 | 0.0 | 0.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.9662 | 0.9662 | 0.9662 | 0.0 | 0.09 Other | | 0.2879 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17721 ave 17721 max 17721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24725e+06 ave 2.24725e+06 max 2.24725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2247246 Ave neighs/atom = 1123.62 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.340086869986, Press = 0.326132215230788 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48000 330.02375 -1683.6339 0 -1598.3587 -2.8273057 188348.92 49000 332.4365 -1683.1329 0 -1597.2343 89.790571 187377.67 Loop time of 976.526 on 1 procs for 1000 steps with 2000 atoms Performance: 0.088 ns/day, 271.257 hours/ns, 1.024 timesteps/s 64.6% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 968.86 | 968.86 | 968.86 | 0.0 | 99.22 Neigh | 5.1738 | 5.1738 | 5.1738 | 0.0 | 0.53 Comm | 0.98458 | 0.98458 | 0.98458 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.3206 | 1.3206 | 1.3206 | 0.0 | 0.14 Other | | 0.1828 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17728 ave 17728 max 17728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.25339e+06 ave 2.25339e+06 max 2.25339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2253391 Ave neighs/atom = 1126.7 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.333538753159, Press = 0.239599564003877 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49000 332.4365 -1683.1329 0 -1597.2343 89.790571 187377.67 50000 333.39522 -1683.1003 0 -1596.954 -78.717328 189234.65 Loop time of 900.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.096 ns/day, 250.094 hours/ns, 1.111 timesteps/s 70.2% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 892.45 | 892.45 | 892.45 | 0.0 | 99.12 Neigh | 5.8147 | 5.8147 | 5.8147 | 0.0 | 0.65 Comm | 1.1418 | 1.1418 | 1.1418 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.6505 | 0.6505 | 0.6505 | 0.0 | 0.07 Other | | 0.2841 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17655 ave 17655 max 17655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.23071e+06 ave 2.23071e+06 max 2.23071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2230712 Ave neighs/atom = 1115.36 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.354101064282, Press = 0.0880124350144841 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50000 333.39522 -1683.1003 0 -1596.954 -78.717328 189234.65 51000 339.27729 -1685.3422 0 -1597.676 36.637043 187926.98 Loop time of 1311.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.066 ns/day, 364.235 hours/ns, 0.763 timesteps/s 48.1% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1301 | 1301 | 1301 | 0.0 | 99.22 Neigh | 7.1657 | 7.1657 | 7.1657 | 0.0 | 0.55 Comm | 1.3711 | 1.3711 | 1.3711 | 0.0 | 0.10 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.1349 | 1.1349 | 1.1349 | 0.0 | 0.09 Other | | 0.5485 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17750 ave 17750 max 17750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.25136e+06 ave 2.25136e+06 max 2.25136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2251359 Ave neighs/atom = 1125.68 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 333.34748757044, Press = 0.297337892999903 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51000 339.27729 -1685.3422 0 -1597.676 36.637043 187926.98 52000 336.11054 -1682.5134 0 -1595.6655 52.05206 187905.22 Loop time of 1496.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.058 ns/day, 415.723 hours/ns, 0.668 timesteps/s 41.8% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1484.3 | 1484.3 | 1484.3 | 0.0 | 99.18 Neigh | 8.8587 | 8.8587 | 8.8587 | 0.0 | 0.59 Comm | 1.7675 | 1.7675 | 1.7675 | 0.0 | 0.12 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 1.3435 | 1.3435 | 1.3435 | 0.0 | 0.09 Other | | 0.319 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17667 ave 17667 max 17667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2.24634e+06 ave 2.24634e+06 max 2.24634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2246336 Ave neighs/atom = 1123.17 Neighbor list builds = 7 Dangerous builds = 0 188347.575064452 ALL DONE Total wall time: 25:05:20