LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.42749 4.42749 4.42749 Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000493765 secs Initial system volume: 86790.4695107517 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.313 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1914.8038 -1914.8038 -2000.8867 -2000.8867 333.15 333.15 86790.47 86790.47 1059.4103 1059.4103 1000 -1813.8322 -1813.8322 -1904.5393 -1904.5393 351.04581 351.04581 91048.043 91048.043 117.93311 117.93311 Loop time of 38.2728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.257 ns/day, 10.631 hours/ns, 26.128 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.426 | 37.426 | 37.426 | 0.0 | 97.79 Neigh | 0.58778 | 0.58778 | 0.58778 | 0.0 | 1.54 Comm | 0.075024 | 0.075024 | 0.075024 | 0.0 | 0.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16659 | 0.16659 | 0.16659 | 0.0 | 0.44 Other | | 0.01752 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8626 ave 8626 max 8626 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 FullNghs: 782850 ave 782850 max 782850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782850 Ave neighs/atom = 391.425 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1813.8322 -1813.8322 -1904.5393 -1904.5393 351.04581 351.04581 91048.043 91048.043 117.93311 117.93311 2000 -1823.2798 -1823.2798 -1910.0245 -1910.0245 335.71093 335.71093 90632.589 90632.589 191.78799 191.78799 Loop time of 43.3333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.994 ns/day, 12.037 hours/ns, 23.077 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.256 | 42.256 | 42.256 | 0.0 | 97.51 Neigh | 0.70008 | 0.70008 | 0.70008 | 0.0 | 1.62 Comm | 0.11259 | 0.11259 | 0.11259 | 0.0 | 0.26 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.22189 | 0.22189 | 0.22189 | 0.0 | 0.51 Other | | 0.04302 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8699 ave 8699 max 8699 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 FullNghs: 787426 ave 787426 max 787426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787426 Ave neighs/atom = 393.713 Neighbor list build = 13 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1855.0484 -1855.0484 -1926.3324 -1926.3324 275.87661 275.87661 90184.611 90184.611 -7.046503 -7.046503 3000 -1856.672 -1856.672 -1924.942 -1924.942 264.21194 264.21194 90265.771 90265.771 -66.784606 -66.784606 Loop time of 45.2161 on 1 procs for 1000 steps with 2000 atoms Performance: 1.911 ns/day, 12.560 hours/ns, 22.116 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.119 | 44.119 | 44.119 | 0.0 | 97.57 Neigh | 0.7066 | 0.7066 | 0.7066 | 0.0 | 1.56 Comm | 0.14462 | 0.14462 | 0.14462 | 0.0 | 0.32 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.17394 | 0.17394 | 0.17394 | 0.0 | 0.38 Other | | 0.07207 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 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 FullNghs: 791508 ave 791508 max 791508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791508 Ave neighs/atom = 395.754 Neighbor list builds = 11 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1856.672 -1856.672 -1924.942 -1924.942 264.21194 264.21194 90265.771 90265.771 -66.784606 -66.784606 4000 -1857.3614 -1857.3614 -1926.5969 -1926.5969 267.94882 267.94882 90110.865 90110.865 -0.15023598 -0.15023598 Loop time of 42.9218 on 1 procs for 1000 steps with 2000 atoms Performance: 2.013 ns/day, 11.923 hours/ns, 23.298 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.936 | 41.936 | 41.936 | 0.0 | 97.70 Neigh | 0.64326 | 0.64326 | 0.64326 | 0.0 | 1.50 Comm | 0.12273 | 0.12273 | 0.12273 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2021 | 0.2021 | 0.2021 | 0.0 | 0.47 Other | | 0.0176 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 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 FullNghs: 791946 ave 791946 max 791946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791946 Ave neighs/atom = 395.973 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1857.3614 -1857.3614 -1926.5969 -1926.5969 267.94882 267.94882 90110.865 90110.865 -0.15023598 -0.15023598 5000 -1856.0617 -1856.0617 -1925.5955 -1925.5955 269.10296 269.10296 89785.054 89785.054 196.8434 196.8434 Loop time of 46.5599 on 1 procs for 1000 steps with 2000 atoms Performance: 1.856 ns/day, 12.933 hours/ns, 21.478 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.537 | 45.537 | 45.537 | 0.0 | 97.80 Neigh | 0.66501 | 0.66501 | 0.66501 | 0.0 | 1.43 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.26 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21815 | 0.21815 | 0.21815 | 0.0 | 0.47 Other | | 0.01924 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8729 ave 8729 max 8729 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 FullNghs: 791116 ave 791116 max 791116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791116 Ave neighs/atom = 395.558 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 265.03196382709, Press = 25.3564581647195 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1856.0617 -1856.0617 -1925.5955 -1925.5955 269.10296 269.10296 89785.054 89785.054 196.8434 196.8434 6000 -1856.0049 -1856.0049 -1926.0701 -1926.0701 271.15982 271.15982 89683.193 89683.193 261.97687 261.97687 Loop time of 38.6005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.238 ns/day, 10.722 hours/ns, 25.906 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.689 | 37.689 | 37.689 | 0.0 | 97.64 Neigh | 0.60678 | 0.60678 | 0.60678 | 0.0 | 1.57 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.42 Other | | 0.03123 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719 ave 8719 max 8719 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 FullNghs: 797154 ave 797154 max 797154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797154 Ave neighs/atom = 398.577 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.449413599243, Press = 9.76195290124399 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1856.0049 -1856.0049 -1926.0701 -1926.0701 271.15982 271.15982 89683.193 89683.193 261.97687 261.97687 7000 -1855.1163 -1855.1163 -1924.7557 -1924.7557 269.51142 269.51142 89997.22 89997.22 92.920624 92.920624 Loop time of 48.9986 on 1 procs for 1000 steps with 2000 atoms Performance: 1.763 ns/day, 13.611 hours/ns, 20.409 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.099 | 48.099 | 48.099 | 0.0 | 98.16 Neigh | 0.60263 | 0.60263 | 0.60263 | 0.0 | 1.23 Comm | 0.11525 | 0.11525 | 0.11525 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16394 | 0.16394 | 0.16394 | 0.0 | 0.33 Other | | 0.01762 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 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 FullNghs: 794574 ave 794574 max 794574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794574 Ave neighs/atom = 397.287 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.761608859902, Press = 12.4063677823157 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1855.1163 -1855.1163 -1924.7557 -1924.7557 269.51142 269.51142 89997.22 89997.22 92.920624 92.920624 8000 -1857.3351 -1857.3351 -1924.9299 -1924.9299 261.59893 261.59893 90246.48 90246.48 -69.038714 -69.038714 Loop time of 39.6265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.180 ns/day, 11.007 hours/ns, 25.236 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.768 | 38.768 | 38.768 | 0.0 | 97.83 Neigh | 0.55658 | 0.55658 | 0.55658 | 0.0 | 1.40 Comm | 0.10658 | 0.10658 | 0.10658 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.41 Other | | 0.0341 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8719 ave 8719 max 8719 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 FullNghs: 791204 ave 791204 max 791204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791204 Ave neighs/atom = 395.602 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.219390330475, Press = 6.35078638229733 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1857.3351 -1857.3351 -1924.9299 -1924.9299 261.59893 261.59893 90246.48 90246.48 -69.038714 -69.038714 9000 -1853.0862 -1853.0862 -1925.589 -1925.589 280.59318 280.59318 90479.043 90479.043 -143.00068 -143.00068 Loop time of 46.7626 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.990 hours/ns, 21.385 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.761 | 45.761 | 45.761 | 0.0 | 97.86 Neigh | 0.60583 | 0.60583 | 0.60583 | 0.0 | 1.30 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27112 | 0.27112 | 0.27112 | 0.0 | 0.58 Other | | 0.01802 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 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 FullNghs: 788634 ave 788634 max 788634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788634 Ave neighs/atom = 394.317 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.501654951243, Press = 2.63511986508887 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1853.0862 -1853.0862 -1925.589 -1925.589 280.59318 280.59318 90479.043 90479.043 -143.00068 -143.00068 10000 -1851.9175 -1851.9175 -1923.0652 -1923.0652 275.34906 275.34906 90295.796 90295.796 -27.089337 -27.089337 Loop time of 36.1488 on 1 procs for 1000 steps with 2000 atoms Performance: 2.390 ns/day, 10.041 hours/ns, 27.663 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.401 | 35.401 | 35.401 | 0.0 | 97.93 Neigh | 0.42707 | 0.42707 | 0.42707 | 0.0 | 1.18 Comm | 0.11541 | 0.11541 | 0.11541 | 0.0 | 0.32 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.18663 | 0.18663 | 0.18663 | 0.0 | 0.52 Other | | 0.01843 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 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 FullNghs: 789972 ave 789972 max 789972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789972 Ave neighs/atom = 394.986 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.611724135672, Press = 2.19350064302949 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1851.9175 -1851.9175 -1923.0652 -1923.0652 275.34906 275.34906 90295.796 90295.796 -27.089337 -27.089337 11000 -1857.6413 -1857.6413 -1928.4093 -1928.4093 273.87954 273.87954 90029.282 90029.282 35.859561 35.859561 Loop time of 36.4239 on 1 procs for 1000 steps with 2000 atoms Performance: 2.372 ns/day, 10.118 hours/ns, 27.454 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.702 | 35.702 | 35.702 | 0.0 | 98.02 Neigh | 0.4381 | 0.4381 | 0.4381 | 0.0 | 1.20 Comm | 0.097666 | 0.097666 | 0.097666 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16818 | 0.16818 | 0.16818 | 0.0 | 0.46 Other | | 0.01785 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 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 FullNghs: 790490 ave 790490 max 790490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790490 Ave neighs/atom = 395.245 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.702673925579, Press = 0.97624167416528 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1857.6413 -1857.6413 -1928.4093 -1928.4093 273.87954 273.87954 90029.282 90029.282 35.859561 35.859561 12000 -1857.9235 -1857.9235 -1926.6555 -1926.6555 266 266 89798.866 89798.866 163.17172 163.17172 Loop time of 36.4465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.371 ns/day, 10.124 hours/ns, 27.438 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.668 | 35.668 | 35.668 | 0.0 | 97.86 Neigh | 0.50344 | 0.50344 | 0.50344 | 0.0 | 1.38 Comm | 0.10752 | 0.10752 | 0.10752 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13641 | 0.13641 | 0.13641 | 0.0 | 0.37 Other | | 0.03107 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 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 FullNghs: 791322 ave 791322 max 791322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791322 Ave neighs/atom = 395.661 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.550945349466, Press = 0.359688531911361 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1857.9235 -1857.9235 -1926.6555 -1926.6555 266 266 89798.866 89798.866 163.17172 163.17172 13000 -1852.7288 -1852.7288 -1921.3344 -1921.3344 265.51086 265.51086 89929.781 89929.781 168.89655 168.89655 Loop time of 36.5711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.159 hours/ns, 27.344 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.605 | 35.605 | 35.605 | 0.0 | 97.36 Neigh | 0.65142 | 0.65142 | 0.65142 | 0.0 | 1.78 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18884 | 0.18884 | 0.18884 | 0.0 | 0.52 Other | | 0.02553 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 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 FullNghs: 793026 ave 793026 max 793026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793026 Ave neighs/atom = 396.513 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.412129591073, Press = 2.1788832250799 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1852.7288 -1852.7288 -1921.3344 -1921.3344 265.51086 265.51086 89929.781 89929.781 168.89655 168.89655 14000 -1856.2804 -1856.2804 -1924.6374 -1924.6374 264.5487 264.5487 89987.273 89987.273 88.806496 88.806496 Loop time of 42.1314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.051 ns/day, 11.703 hours/ns, 23.735 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.344 | 41.344 | 41.344 | 0.0 | 98.13 Neigh | 0.47194 | 0.47194 | 0.47194 | 0.0 | 1.12 Comm | 0.11806 | 0.11806 | 0.11806 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 0.40 Other | | 0.03067 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 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 FullNghs: 793836 ave 793836 max 793836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793836 Ave neighs/atom = 396.918 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.433298862265, Press = 2.22183873831033 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1856.2804 -1856.2804 -1924.6374 -1924.6374 264.5487 264.5487 89987.273 89987.273 88.806496 88.806496 15000 -1854.2326 -1854.2326 -1923.7907 -1923.7907 269.19679 269.19679 90262.11 90262.11 -24.194018 -24.194018 Loop time of 47.058 on 1 procs for 1000 steps with 2000 atoms Performance: 1.836 ns/day, 13.072 hours/ns, 21.250 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.032 | 46.032 | 46.032 | 0.0 | 97.82 Neigh | 0.62608 | 0.62608 | 0.62608 | 0.0 | 1.33 Comm | 0.1353 | 0.1353 | 0.1353 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18651 | 0.18651 | 0.18651 | 0.0 | 0.40 Other | | 0.07853 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8726 ave 8726 max 8726 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 FullNghs: 791418 ave 791418 max 791418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791418 Ave neighs/atom = 395.709 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.388909632903, Press = 1.92673809073528 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1854.2326 -1854.2326 -1923.7907 -1923.7907 269.19679 269.19679 90262.11 90262.11 -24.194018 -24.194018 16000 -1854.5191 -1854.5191 -1926.4339 -1926.4339 278.31804 278.31804 90208.857 90208.857 -18.782051 -18.782051 Loop time of 39.1393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.207 ns/day, 10.872 hours/ns, 25.550 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.388 | 38.388 | 38.388 | 0.0 | 98.08 Neigh | 0.49375 | 0.49375 | 0.49375 | 0.0 | 1.26 Comm | 0.089334 | 0.089334 | 0.089334 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13738 | 0.13738 | 0.13738 | 0.0 | 0.35 Other | | 0.03099 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 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 FullNghs: 791176 ave 791176 max 791176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791176 Ave neighs/atom = 395.588 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.546155858316, Press = 0.676930305593204 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1854.5191 -1854.5191 -1926.4339 -1926.4339 278.31804 278.31804 90208.857 90208.857 -18.782051 -18.782051 17000 -1856.6719 -1856.6719 -1925.6937 -1925.6937 267.12163 267.12163 90025.873 90025.873 54.347394 54.347394 Loop time of 33.5213 on 1 procs for 1000 steps with 2000 atoms Performance: 2.577 ns/day, 9.311 hours/ns, 29.832 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.865 | 32.865 | 32.865 | 0.0 | 98.04 Neigh | 0.41473 | 0.41473 | 0.41473 | 0.0 | 1.24 Comm | 0.076953 | 0.076953 | 0.076953 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14624 | 0.14624 | 0.14624 | 0.0 | 0.44 Other | | 0.01789 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 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 FullNghs: 792466 ave 792466 max 792466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792466 Ave neighs/atom = 396.233 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.529150613821, Press = 0.663004578698698 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1856.6719 -1856.6719 -1925.6937 -1925.6937 267.12163 267.12163 90025.873 90025.873 54.347394 54.347394 18000 -1852.2214 -1852.2214 -1925.0207 -1925.0207 281.74084 281.74084 89715.467 89715.467 281.58424 281.58424 Loop time of 33.6809 on 1 procs for 1000 steps with 2000 atoms Performance: 2.565 ns/day, 9.356 hours/ns, 29.690 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.959 | 32.959 | 32.959 | 0.0 | 97.86 Neigh | 0.46922 | 0.46922 | 0.46922 | 0.0 | 1.39 Comm | 0.10153 | 0.10153 | 0.10153 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.39 Other | | 0.01814 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 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 FullNghs: 796358 ave 796358 max 796358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796358 Ave neighs/atom = 398.179 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.533500511597, Press = 0.960230394099078 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1852.2214 -1852.2214 -1925.0207 -1925.0207 281.74084 281.74084 89715.467 89715.467 281.58424 281.58424 19000 -1854.2033 -1854.2033 -1925.2906 -1925.2906 275.11528 275.11528 89827.252 89827.252 207.90906 207.90906 Loop time of 34.5271 on 1 procs for 1000 steps with 2000 atoms Performance: 2.502 ns/day, 9.591 hours/ns, 28.963 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.733 | 33.733 | 33.733 | 0.0 | 97.70 Neigh | 0.53672 | 0.53672 | 0.53672 | 0.0 | 1.55 Comm | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.13725 | 0.13725 | 0.13725 | 0.0 | 0.40 Other | | 0.01765 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8723 ave 8723 max 8723 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 FullNghs: 796948 ave 796948 max 796948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796948 Ave neighs/atom = 398.474 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.580844036693, Press = 2.44141396000801 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1854.2033 -1854.2033 -1925.2906 -1925.2906 275.11528 275.11528 89827.252 89827.252 207.90906 207.90906 20000 -1855.5846 -1855.5846 -1924.719 -1924.719 267.5573 267.5573 90018.19 90018.19 84.151332 84.151332 Loop time of 33.1296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.608 ns/day, 9.203 hours/ns, 30.184 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.419 | 32.419 | 32.419 | 0.0 | 97.86 Neigh | 0.45356 | 0.45356 | 0.45356 | 0.0 | 1.37 Comm | 0.09047 | 0.09047 | 0.09047 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14856 | 0.14856 | 0.14856 | 0.0 | 0.45 Other | | 0.01783 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 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 FullNghs: 797162 ave 797162 max 797162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797162 Ave neighs/atom = 398.581 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.490848440099, Press = 2.41944057591729 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1855.5846 -1855.5846 -1924.719 -1924.719 267.5573 267.5573 90018.19 90018.19 84.151332 84.151332 21000 -1850.9203 -1850.9203 -1922.2382 -1922.2382 276.00739 276.00739 90505.379 90505.379 -122.74255 -122.74255 Loop time of 34.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 2.479 ns/day, 9.681 hours/ns, 28.693 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.092 | 34.092 | 34.092 | 0.0 | 97.82 Neigh | 0.51521 | 0.51521 | 0.51521 | 0.0 | 1.48 Comm | 0.076476 | 0.076476 | 0.076476 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.43 Other | | 0.01793 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8695 ave 8695 max 8695 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 FullNghs: 792422 ave 792422 max 792422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792422 Ave neighs/atom = 396.211 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.604908659175, Press = 1.87203056832331 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1850.9203 -1850.9203 -1922.2382 -1922.2382 276.00739 276.00739 90505.379 90505.379 -122.74255 -122.74255 22000 -1854.9214 -1854.9214 -1925.9932 -1925.9932 275.05557 275.05557 90404.156 90404.156 -122.38289 -122.38289 Loop time of 34.7266 on 1 procs for 1000 steps with 2000 atoms Performance: 2.488 ns/day, 9.646 hours/ns, 28.796 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.026 | 34.026 | 34.026 | 0.0 | 97.98 Neigh | 0.45664 | 0.45664 | 0.45664 | 0.0 | 1.31 Comm | 0.089484 | 0.089484 | 0.089484 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 0.39 Other | | 0.01787 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8710 ave 8710 max 8710 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 FullNghs: 792400 ave 792400 max 792400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792400 Ave neighs/atom = 396.2 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.646043937574, Press = 1.3984588778659 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1854.9214 -1854.9214 -1925.9932 -1925.9932 275.05557 275.05557 90404.156 90404.156 -122.38289 -122.38289 23000 -1857.0741 -1857.0741 -1925.9638 -1925.9638 266.61006 266.61006 90283.365 90283.365 -97.067582 -97.067582 Loop time of 32.7332 on 1 procs for 1000 steps with 2000 atoms Performance: 2.640 ns/day, 9.093 hours/ns, 30.550 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.007 | 32.007 | 32.007 | 0.0 | 97.78 Neigh | 0.47084 | 0.47084 | 0.47084 | 0.0 | 1.44 Comm | 0.077181 | 0.077181 | 0.077181 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15983 | 0.15983 | 0.15983 | 0.0 | 0.49 Other | | 0.01781 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 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 FullNghs: 790226 ave 790226 max 790226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790226 Ave neighs/atom = 395.113 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.587560215858, Press = 0.46702039006092 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1857.0741 -1857.0741 -1925.9638 -1925.9638 266.61006 266.61006 90283.365 90283.365 -97.067582 -97.067582 24000 -1855.6491 -1855.6491 -1926.0209 -1926.0209 272.34626 272.34626 90182.031 90182.031 -15.99762 -15.99762 Loop time of 38.2865 on 1 procs for 1000 steps with 2000 atoms Performance: 2.257 ns/day, 10.635 hours/ns, 26.119 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.494 | 37.494 | 37.494 | 0.0 | 97.93 Neigh | 0.50553 | 0.50553 | 0.50553 | 0.0 | 1.32 Comm | 0.10373 | 0.10373 | 0.10373 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.16527 | 0.16527 | 0.16527 | 0.0 | 0.43 Other | | 0.0179 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 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 FullNghs: 790144 ave 790144 max 790144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790144 Ave neighs/atom = 395.072 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.516340783069, Press = 0.122479642205743 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1855.6491 -1855.6491 -1926.0209 -1926.0209 272.34626 272.34626 90182.031 90182.031 -15.99762 -15.99762 25000 -1854.342 -1854.342 -1925.1194 -1925.1194 273.91593 273.91593 89586.697 89586.697 336.48413 336.48413 Loop time of 33.0553 on 1 procs for 1000 steps with 2000 atoms Performance: 2.614 ns/day, 9.182 hours/ns, 30.252 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.374 | 32.374 | 32.374 | 0.0 | 97.94 Neigh | 0.43756 | 0.43756 | 0.43756 | 0.0 | 1.32 Comm | 0.077053 | 0.077053 | 0.077053 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.45 Other | | 0.01794 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718 ave 8718 max 8718 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 FullNghs: 796784 ave 796784 max 796784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796784 Ave neighs/atom = 398.392 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.498854766449, Press = 0.424450299030556 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1854.342 -1854.342 -1925.1194 -1925.1194 273.91593 273.91593 89586.697 89586.697 336.48413 336.48413 26000 -1851.6803 -1851.6803 -1923.868 -1923.868 279.37374 279.37374 89961.28 89961.28 165.22405 165.22405 Loop time of 32.5149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.657 ns/day, 9.032 hours/ns, 30.755 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.767 | 31.767 | 31.767 | 0.0 | 97.70 Neigh | 0.48821 | 0.48821 | 0.48821 | 0.0 | 1.50 Comm | 0.10315 | 0.10315 | 0.10315 | 0.0 | 0.32 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13838 | 0.13838 | 0.13838 | 0.0 | 0.43 Other | | 0.0179 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 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 FullNghs: 794072 ave 794072 max 794072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794072 Ave neighs/atom = 397.036 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.577938499888, Press = 1.17368243857374 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1851.6803 -1851.6803 -1923.868 -1923.868 279.37374 279.37374 89961.28 89961.28 165.22405 165.22405 27000 -1853.4134 -1853.4134 -1924.7171 -1924.7171 275.95242 275.95242 90193.091 90193.091 19.269443 19.269443 Loop time of 33.2785 on 1 procs for 1000 steps with 2000 atoms Performance: 2.596 ns/day, 9.244 hours/ns, 30.049 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.523 | 32.523 | 32.523 | 0.0 | 97.73 Neigh | 0.49948 | 0.49948 | 0.49948 | 0.0 | 1.50 Comm | 0.10151 | 0.10151 | 0.10151 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13622 | 0.13622 | 0.13622 | 0.0 | 0.41 Other | | 0.01785 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 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 FullNghs: 794330 ave 794330 max 794330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794330 Ave neighs/atom = 397.165 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.661401535301, Press = 1.46264764009723 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1853.4134 -1853.4134 -1924.7171 -1924.7171 275.95242 275.95242 90193.091 90193.091 19.269443 19.269443 28000 -1854.0602 -1854.0602 -1925.2366 -1925.2366 275.45997 275.45997 90531.946 90531.946 -196.05805 -196.05805 Loop time of 30.6532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.819 ns/day, 8.515 hours/ns, 32.623 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.98 | 29.98 | 29.98 | 0.0 | 97.80 Neigh | 0.44481 | 0.44481 | 0.44481 | 0.0 | 1.45 Comm | 0.088812 | 0.088812 | 0.088812 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.40 Other | | 0.0175 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 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 FullNghs: 789714 ave 789714 max 789714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789714 Ave neighs/atom = 394.857 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.596755982559, Press = 1.02858970096308 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1854.0602 -1854.0602 -1925.2366 -1925.2366 275.45997 275.45997 90531.946 90531.946 -196.05805 -196.05805 29000 -1856.7842 -1856.7842 -1927.025 -1927.025 271.83911 271.83911 90107.58 90107.58 7.2916613 7.2916613 Loop time of 28.9614 on 1 procs for 1000 steps with 2000 atoms Performance: 2.983 ns/day, 8.045 hours/ns, 34.529 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.292 | 28.292 | 28.292 | 0.0 | 97.69 Neigh | 0.40861 | 0.40861 | 0.40861 | 0.0 | 1.41 Comm | 0.089184 | 0.089184 | 0.089184 | 0.0 | 0.31 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.13536 | 0.13536 | 0.13536 | 0.0 | 0.47 Other | | 0.03579 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8699 ave 8699 max 8699 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 FullNghs: 792276 ave 792276 max 792276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792276 Ave neighs/atom = 396.138 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.591648388913, Press = 0.405423192031005 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1856.7842 -1856.7842 -1927.025 -1927.025 271.83911 271.83911 90107.58 90107.58 7.2916613 7.2916613 30000 -1852.4732 -1852.4732 -1923.8964 -1923.8964 276.41499 276.41499 90116.034 90116.034 69.768206 69.768206 Loop time of 27.9531 on 1 procs for 1000 steps with 2000 atoms Performance: 3.091 ns/day, 7.765 hours/ns, 35.774 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.346 | 27.346 | 27.346 | 0.0 | 97.83 Neigh | 0.38873 | 0.38873 | 0.38873 | 0.0 | 1.39 Comm | 0.076948 | 0.076948 | 0.076948 | 0.0 | 0.28 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.12389 | 0.12389 | 0.12389 | 0.0 | 0.44 Other | | 0.01791 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8712 ave 8712 max 8712 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 FullNghs: 790088 ave 790088 max 790088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790088 Ave neighs/atom = 395.044 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.59678875551, Press = 0.190229950374906 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1852.4732 -1852.4732 -1923.8964 -1923.8964 276.41499 276.41499 90116.034 90116.034 69.768206 69.768206 31000 -1856.6808 -1856.6808 -1925.2699 -1925.2699 265.44718 265.44718 89741.502 89741.502 216.99469 216.99469 Loop time of 27.8222 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.728 hours/ns, 35.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.225 | 27.225 | 27.225 | 0.0 | 97.85 Neigh | 0.37808 | 0.37808 | 0.37808 | 0.0 | 1.36 Comm | 0.077946 | 0.077946 | 0.077946 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.44 Other | | 0.01783 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 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 FullNghs: 795906 ave 795906 max 795906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795906 Ave neighs/atom = 397.953 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.641283244977, Press = 0.563717431947654 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1856.6808 -1856.6808 -1925.2699 -1925.2699 265.44718 265.44718 89741.502 89741.502 216.99469 216.99469 32000 -1854.3489 -1854.3489 -1925.0726 -1925.0726 273.70827 273.70827 89973.706 89973.706 117.50376 117.50376 Loop time of 27.8494 on 1 procs for 1000 steps with 2000 atoms Performance: 3.102 ns/day, 7.736 hours/ns, 35.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.172 | 27.172 | 27.172 | 0.0 | 97.57 Neigh | 0.46002 | 0.46002 | 0.46002 | 0.0 | 1.65 Comm | 0.076641 | 0.076641 | 0.076641 | 0.0 | 0.28 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.44 Other | | 0.01783 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 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 FullNghs: 793926 ave 793926 max 793926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793926 Ave neighs/atom = 396.963 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.615721127025, Press = 0.660233640501429 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1854.3489 -1854.3489 -1925.0726 -1925.0726 273.70827 273.70827 89973.706 89973.706 117.50376 117.50376 33000 -1856.2114 -1856.2114 -1925.1522 -1925.1522 266.80804 266.80804 90082.1 90082.1 33.030916 33.030916 Loop time of 27.9451 on 1 procs for 1000 steps with 2000 atoms Performance: 3.092 ns/day, 7.763 hours/ns, 35.784 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.351 | 27.351 | 27.351 | 0.0 | 97.87 Neigh | 0.37469 | 0.37469 | 0.37469 | 0.0 | 1.34 Comm | 0.076866 | 0.076866 | 0.076866 | 0.0 | 0.28 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.12425 | 0.12425 | 0.12425 | 0.0 | 0.44 Other | | 0.01816 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 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 FullNghs: 794312 ave 794312 max 794312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794312 Ave neighs/atom = 397.156 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.550756846143, Press = 1.3384998131767 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1856.2114 -1856.2114 -1925.1522 -1925.1522 266.80804 266.80804 90082.1 90082.1 33.030916 33.030916 34000 -1854.807 -1854.807 -1925.5313 -1925.5313 273.71038 273.71038 90408.426 90408.426 -130.22856 -130.22856 Loop time of 27.8257 on 1 procs for 1000 steps with 2000 atoms Performance: 3.105 ns/day, 7.729 hours/ns, 35.938 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.218 | 27.218 | 27.218 | 0.0 | 97.82 Neigh | 0.3896 | 0.3896 | 0.3896 | 0.0 | 1.40 Comm | 0.076774 | 0.076774 | 0.076774 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.44 Other | | 0.01799 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 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 FullNghs: 793386 ave 793386 max 793386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793386 Ave neighs/atom = 396.693 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.518757646473, Press = 1.22353155441894 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1854.807 -1854.807 -1925.5313 -1925.5313 273.71038 273.71038 90408.426 90408.426 -130.22856 -130.22856 35000 -1854.7676 -1854.7676 -1923.1575 -1923.1575 264.67592 264.67592 90564.224 90564.224 -207.76363 -207.76363 Loop time of 27.7614 on 1 procs for 1000 steps with 2000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.021 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.151 | 27.151 | 27.151 | 0.0 | 97.80 Neigh | 0.39231 | 0.39231 | 0.39231 | 0.0 | 1.41 Comm | 0.076193 | 0.076193 | 0.076193 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.12368 | 0.12368 | 0.12368 | 0.0 | 0.45 Other | | 0.01776 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 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 FullNghs: 790298 ave 790298 max 790298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790298 Ave neighs/atom = 395.149 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.423360022527, Press = 0.986276772720474 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1854.7676 -1854.7676 -1923.1575 -1923.1575 264.67592 264.67592 90564.224 90564.224 -207.76363 -207.76363 36000 -1856.052 -1856.052 -1927.7788 -1927.7788 277.59005 277.59005 90176.693 90176.693 -25.111271 -25.111271 Loop time of 27.6583 on 1 procs for 1000 steps with 2000 atoms Performance: 3.124 ns/day, 7.683 hours/ns, 36.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.055 | 27.055 | 27.055 | 0.0 | 97.82 Neigh | 0.38732 | 0.38732 | 0.38732 | 0.0 | 1.40 Comm | 0.075765 | 0.075765 | 0.075765 | 0.0 | 0.27 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.44 Other | | 0.01804 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8701 ave 8701 max 8701 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 FullNghs: 791700 ave 791700 max 791700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791700 Ave neighs/atom = 395.85 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.418573743151, Press = 0.499165297076666 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1856.052 -1856.052 -1927.7788 -1927.7788 277.59005 277.59005 90176.693 90176.693 -25.111271 -25.111271 37000 -1855.1172 -1855.1172 -1926.8287 -1926.8287 277.53109 277.53109 90148.024 90148.024 6.2062931 6.2062931 Loop time of 27.8742 on 1 procs for 1000 steps with 2000 atoms Performance: 3.100 ns/day, 7.743 hours/ns, 35.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.294 | 27.294 | 27.294 | 0.0 | 97.92 Neigh | 0.3623 | 0.3623 | 0.3623 | 0.0 | 1.30 Comm | 0.076576 | 0.076576 | 0.076576 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1235 | 0.1235 | 0.1235 | 0.0 | 0.44 Other | | 0.018 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 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 FullNghs: 791428 ave 791428 max 791428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791428 Ave neighs/atom = 395.714 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.447097100943, Press = 0.310571910412637 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1855.1172 -1855.1172 -1926.8287 -1926.8287 277.53109 277.53109 90148.024 90148.024 6.2062931 6.2062931 38000 -1856.04 -1856.04 -1926.3379 -1926.3379 272.06005 272.06005 89812.75 89812.75 187.84082 187.84082 Loop time of 27.8834 on 1 procs for 1000 steps with 2000 atoms Performance: 3.099 ns/day, 7.745 hours/ns, 35.864 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.276 | 27.276 | 27.276 | 0.0 | 97.82 Neigh | 0.38895 | 0.38895 | 0.38895 | 0.0 | 1.39 Comm | 0.076472 | 0.076472 | 0.076472 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1237 | 0.1237 | 0.1237 | 0.0 | 0.44 Other | | 0.01787 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8728 ave 8728 max 8728 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 FullNghs: 795206 ave 795206 max 795206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795206 Ave neighs/atom = 397.603 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.475426448772, Press = 0.0333140355567478 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1856.04 -1856.04 -1926.3379 -1926.3379 272.06005 272.06005 89812.75 89812.75 187.84082 187.84082 39000 -1852.9219 -1852.9219 -1923.119 -1923.119 271.67017 271.67017 89979.959 89979.959 146.02194 146.02194 Loop time of 27.2754 on 1 procs for 1000 steps with 2000 atoms Performance: 3.168 ns/day, 7.577 hours/ns, 36.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.68 | 26.68 | 26.68 | 0.0 | 97.82 Neigh | 0.38106 | 0.38106 | 0.38106 | 0.0 | 1.40 Comm | 0.074805 | 0.074805 | 0.074805 | 0.0 | 0.27 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.45 Other | | 0.01777 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8731 ave 8731 max 8731 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 FullNghs: 793816 ave 793816 max 793816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793816 Ave neighs/atom = 396.908 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.483924023577, Press = 0.651608854612021 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1852.9219 -1852.9219 -1923.119 -1923.119 271.67017 271.67017 89979.959 89979.959 146.02194 146.02194 40000 -1854.6312 -1854.6312 -1925.8838 -1925.8838 275.75499 275.75499 90096.264 90096.264 47.74505 47.74505 Loop time of 27.8131 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.726 hours/ns, 35.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.152 | 27.152 | 27.152 | 0.0 | 97.62 Neigh | 0.43971 | 0.43971 | 0.43971 | 0.0 | 1.58 Comm | 0.080068 | 0.080068 | 0.080068 | 0.0 | 0.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12343 | 0.12343 | 0.12343 | 0.0 | 0.44 Other | | 0.0179 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 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 FullNghs: 793496 ave 793496 max 793496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793496 Ave neighs/atom = 396.748 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.459727125756, Press = 1.23805360732765 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1854.6312 -1854.6312 -1925.8838 -1925.8838 275.75499 275.75499 90096.264 90096.264 47.74505 47.74505 41000 -1852.7751 -1852.7751 -1922.9372 -1922.9372 271.53482 271.53482 90466.463 90466.463 -122.18939 -122.18939 Loop time of 27.9395 on 1 procs for 1000 steps with 2000 atoms Performance: 3.092 ns/day, 7.761 hours/ns, 35.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.307 | 27.307 | 27.307 | 0.0 | 97.74 Neigh | 0.4133 | 0.4133 | 0.4133 | 0.0 | 1.48 Comm | 0.076846 | 0.076846 | 0.076846 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12389 | 0.12389 | 0.12389 | 0.0 | 0.44 Other | | 0.01813 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8702 ave 8702 max 8702 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 FullNghs: 791544 ave 791544 max 791544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791544 Ave neighs/atom = 395.772 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.495996049565, Press = 0.893640225707081 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1852.7751 -1852.7751 -1922.9372 -1922.9372 271.53482 271.53482 90466.463 90466.463 -122.18939 -122.18939 42000 -1855.4682 -1855.4682 -1926.5729 -1926.5729 275.18251 275.18251 90246.028 90246.028 -47.107995 -47.107995 Loop time of 28.1841 on 1 procs for 1000 steps with 2000 atoms Performance: 3.066 ns/day, 7.829 hours/ns, 35.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.531 | 27.531 | 27.531 | 0.0 | 97.68 Neigh | 0.43353 | 0.43353 | 0.43353 | 0.0 | 1.54 Comm | 0.076861 | 0.076861 | 0.076861 | 0.0 | 0.27 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.12459 | 0.12459 | 0.12459 | 0.0 | 0.44 Other | | 0.01777 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 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 FullNghs: 791444 ave 791444 max 791444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791444 Ave neighs/atom = 395.722 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.414002387482, Press = 0.445754625559369 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1855.4682 -1855.4682 -1926.5729 -1926.5729 275.18251 275.18251 90246.028 90246.028 -47.107995 -47.107995 43000 -1852.9762 -1852.9762 -1925.3799 -1925.3799 280.20972 280.20972 90142.343 90142.343 34.235354 34.235354 Loop time of 27.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.123 ns/day, 7.684 hours/ns, 36.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.07 | 27.07 | 27.07 | 0.0 | 97.86 Neigh | 0.37516 | 0.37516 | 0.37516 | 0.0 | 1.36 Comm | 0.076144 | 0.076144 | 0.076144 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.44 Other | | 0.01769 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 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 FullNghs: 791760 ave 791760 max 791760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791760 Ave neighs/atom = 395.88 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.405949705548, Press = 0.354570940824027 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1852.9762 -1852.9762 -1925.3799 -1925.3799 280.20972 280.20972 90142.343 90142.343 34.235354 34.235354 44000 -1856.6698 -1856.6698 -1926.3169 -1926.3169 269.54139 269.54139 90064.877 90064.877 46.829717 46.829717 Loop time of 27.8754 on 1 procs for 1000 steps with 2000 atoms Performance: 3.100 ns/day, 7.743 hours/ns, 35.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.285 | 27.285 | 27.285 | 0.0 | 97.88 Neigh | 0.37228 | 0.37228 | 0.37228 | 0.0 | 1.34 Comm | 0.076516 | 0.076516 | 0.076516 | 0.0 | 0.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.44 Other | | 0.01775 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8730 ave 8730 max 8730 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 FullNghs: 792536 ave 792536 max 792536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792536 Ave neighs/atom = 396.268 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.43101087774, Press = 0.449575817729509 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1856.6698 -1856.6698 -1926.3169 -1926.3169 269.54139 269.54139 90064.877 90064.877 46.829717 46.829717 45000 -1853.0566 -1853.0566 -1922.7651 -1922.7651 269.77939 269.77939 90343.579 90343.579 -54.03912 -54.03912 Loop time of 27.6796 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.128 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.091 | 27.091 | 27.091 | 0.0 | 97.87 Neigh | 0.37115 | 0.37115 | 0.37115 | 0.0 | 1.34 Comm | 0.075769 | 0.075769 | 0.075769 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.45 Other | | 0.01788 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8681 ave 8681 max 8681 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 FullNghs: 788416 ave 788416 max 788416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788416 Ave neighs/atom = 394.208 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 273.449219808742, Press = 0.143457399595865 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1853.0566 -1853.0566 -1922.7651 -1922.7651 269.77939 269.77939 90343.579 90343.579 -54.03912 -54.03912 46000 -1854.5779 -1854.5779 -1925.4551 -1925.4551 274.30172 274.30172 90015.985 90015.985 104.15491 104.15491 Loop time of 27.7813 on 1 procs for 1000 steps with 2000 atoms Performance: 3.110 ns/day, 7.717 hours/ns, 35.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.163 | 27.163 | 27.163 | 0.0 | 97.77 Neigh | 0.39735 | 0.39735 | 0.39735 | 0.0 | 1.43 Comm | 0.076031 | 0.076031 | 0.076031 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.46 Other | | 0.0178 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8724 ave 8724 max 8724 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 FullNghs: 792416 ave 792416 max 792416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792416 Ave neighs/atom = 396.208 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.442703065817, Press = 0.245190656361347 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1854.5779 -1854.5779 -1925.4551 -1925.4551 274.30172 274.30172 90015.985 90015.985 104.15491 104.15491 47000 -1858.3068 -1858.3068 -1927.5149 -1927.5149 267.84268 267.84268 89611.51 89611.51 272.7185 272.7185 Loop time of 27.7405 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.706 hours/ns, 36.048 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.127 | 27.127 | 27.127 | 0.0 | 97.79 Neigh | 0.39542 | 0.39542 | 0.39542 | 0.0 | 1.43 Comm | 0.076442 | 0.076442 | 0.076442 | 0.0 | 0.28 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.45 Other | | 0.01789 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8741 ave 8741 max 8741 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 FullNghs: 797558 ave 797558 max 797558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797558 Ave neighs/atom = 398.779 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.426030640647, Press = 0.342482430657869 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1858.3068 -1858.3068 -1927.5149 -1927.5149 267.84268 267.84268 89611.51 89611.51 272.7185 272.7185 48000 -1858.4318 -1858.4318 -1929.5284 -1929.5284 275.15115 275.15115 89712.846 89712.846 209.58786 209.58786 Loop time of 27.9175 on 1 procs for 1000 steps with 2000 atoms Performance: 3.095 ns/day, 7.755 hours/ns, 35.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.313 | 27.313 | 27.313 | 0.0 | 97.83 Neigh | 0.38488 | 0.38488 | 0.38488 | 0.0 | 1.38 Comm | 0.07836 | 0.07836 | 0.07836 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12333 | 0.12333 | 0.12333 | 0.0 | 0.44 Other | | 0.01813 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8725 ave 8725 max 8725 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 FullNghs: 797708 ave 797708 max 797708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797708 Ave neighs/atom = 398.854 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.39390793024, Press = 0.616685166178123 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1858.4318 -1858.4318 -1929.5284 -1929.5284 275.15115 275.15115 89712.846 89712.846 209.58786 209.58786 49000 -1856.1795 -1856.1795 -1925.001 -1925.001 266.34629 266.34629 90216.579 90216.579 -34.488607 -34.488607 Loop time of 27.8946 on 1 procs for 1000 steps with 2000 atoms Performance: 3.097 ns/day, 7.749 hours/ns, 35.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.289 | 27.289 | 27.289 | 0.0 | 97.83 Neigh | 0.38767 | 0.38767 | 0.38767 | 0.0 | 1.39 Comm | 0.07644 | 0.07644 | 0.07644 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12344 | 0.12344 | 0.12344 | 0.0 | 0.44 Other | | 0.01786 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8720 ave 8720 max 8720 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 FullNghs: 791898 ave 791898 max 791898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791898 Ave neighs/atom = 395.949 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.411716576663, Press = 0.647023208901216 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1856.1795 -1856.1795 -1925.001 -1925.001 266.34629 266.34629 90216.579 90216.579 -34.488607 -34.488607 50000 -1854.7273 -1854.7273 -1926.5285 -1926.5285 277.87804 277.87804 90226.122 90226.122 -29.312317 -29.312317 Loop time of 26.8164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.222 ns/day, 7.449 hours/ns, 37.291 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.215 | 26.215 | 26.215 | 0.0 | 97.76 Neigh | 0.39081 | 0.39081 | 0.39081 | 0.0 | 1.46 Comm | 0.074527 | 0.074527 | 0.074527 | 0.0 | 0.28 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.44 Other | | 0.01713 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8716 ave 8716 max 8716 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 FullNghs: 791782 ave 791782 max 791782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791782 Ave neighs/atom = 395.891 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.402753152046, Press = 0.418677889832895 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1854.7273 -1854.7273 -1926.5285 -1926.5285 277.87804 277.87804 90226.122 90226.122 -29.312317 -29.312317 51000 -1853.9266 -1853.9266 -1926.1902 -1926.1902 279.66762 279.66762 90508.959 90508.959 -175.54999 -175.54999 Loop time of 27.7504 on 1 procs for 1000 steps with 2000 atoms Performance: 3.113 ns/day, 7.708 hours/ns, 36.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.132 | 27.132 | 27.132 | 0.0 | 97.77 Neigh | 0.40152 | 0.40152 | 0.40152 | 0.0 | 1.45 Comm | 0.076469 | 0.076469 | 0.076469 | 0.0 | 0.28 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12314 | 0.12314 | 0.12314 | 0.0 | 0.44 Other | | 0.01773 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8696 ave 8696 max 8696 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 FullNghs: 791410 ave 791410 max 791410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791410 Ave neighs/atom = 395.705 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.38977876038, Press = 0.483454339666757 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1853.9266 -1853.9266 -1926.1902 -1926.1902 279.66762 279.66762 90508.959 90508.959 -175.54999 -175.54999 52000 -1856.1968 -1856.1968 -1927.6137 -1927.6137 276.39091 276.39091 90469.843 90469.843 -188.48738 -188.48738 Loop time of 27.9502 on 1 procs for 1000 steps with 2000 atoms Performance: 3.091 ns/day, 7.764 hours/ns, 35.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.332 | 27.332 | 27.332 | 0.0 | 97.79 Neigh | 0.39596 | 0.39596 | 0.39596 | 0.0 | 1.42 Comm | 0.077373 | 0.077373 | 0.077373 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.45 Other | | 0.01785 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 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 FullNghs: 788538 ave 788538 max 788538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788538 Ave neighs/atom = 394.269 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.383740320579, Press = 0.0902482696581112 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1856.1968 -1856.1968 -1927.6137 -1927.6137 276.39091 276.39091 90469.843 90469.843 -188.48738 -188.48738 53000 -1854.2528 -1854.2528 -1924.1637 -1924.1637 270.56245 270.56245 90223.397 90223.397 -15.932051 -15.932051 Loop time of 27.5246 on 1 procs for 1000 steps with 2000 atoms Performance: 3.139 ns/day, 7.646 hours/ns, 36.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.929 | 26.929 | 26.929 | 0.0 | 97.84 Neigh | 0.37959 | 0.37959 | 0.37959 | 0.0 | 1.38 Comm | 0.075666 | 0.075666 | 0.075666 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12302 | 0.12302 | 0.12302 | 0.0 | 0.45 Other | | 0.01758 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8711 ave 8711 max 8711 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 FullNghs: 789322 ave 789322 max 789322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789322 Ave neighs/atom = 394.661 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.355829563598, Press = 0.121593806605603 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1854.2528 -1854.2528 -1924.1637 -1924.1637 270.56245 270.56245 90223.397 90223.397 -15.932051 -15.932051 54000 -1853.6586 -1853.6586 -1925.5236 -1925.5236 278.12502 278.12502 90055.035 90055.035 71.351176 71.351176 Loop time of 27.9838 on 1 procs for 1000 steps with 2000 atoms Performance: 3.087 ns/day, 7.773 hours/ns, 35.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.378 | 27.378 | 27.378 | 0.0 | 97.84 Neigh | 0.38714 | 0.38714 | 0.38714 | 0.0 | 1.38 Comm | 0.076565 | 0.076565 | 0.076565 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12382 | 0.12382 | 0.12382 | 0.0 | 0.44 Other | | 0.01803 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8715 ave 8715 max 8715 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 FullNghs: 793200 ave 793200 max 793200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793200 Ave neighs/atom = 396.6 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.368076043809, Press = 0.267341463430273 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1853.6586 -1853.6586 -1925.5236 -1925.5236 278.12502 278.12502 90055.035 90055.035 71.351176 71.351176 55000 -1855.0587 -1855.0587 -1926.0304 -1926.0304 274.66789 274.66789 89919.824 89919.824 137.88788 137.88788 Loop time of 28.0411 on 1 procs for 1000 steps with 2000 atoms Performance: 3.081 ns/day, 7.789 hours/ns, 35.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.452 | 27.452 | 27.452 | 0.0 | 97.90 Neigh | 0.37038 | 0.37038 | 0.37038 | 0.0 | 1.32 Comm | 0.076283 | 0.076283 | 0.076283 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12464 | 0.12464 | 0.12464 | 0.0 | 0.44 Other | | 0.01792 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8708 ave 8708 max 8708 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 FullNghs: 795544 ave 795544 max 795544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795544 Ave neighs/atom = 397.772 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.317786161179, Press = 0.465673283704697 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1855.0587 -1855.0587 -1926.0304 -1926.0304 274.66789 274.66789 89919.824 89919.824 137.88788 137.88788 56000 -1855.6181 -1855.6181 -1927.0665 -1927.0665 276.51296 276.51296 89978.966 89978.966 92.845439 92.845439 Loop time of 27.8019 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.723 hours/ns, 35.969 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.202 | 27.202 | 27.202 | 0.0 | 97.84 Neigh | 0.3824 | 0.3824 | 0.3824 | 0.0 | 1.38 Comm | 0.076495 | 0.076495 | 0.076495 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.44 Other | | 0.01802 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8724 ave 8724 max 8724 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 FullNghs: 794772 ave 794772 max 794772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794772 Ave neighs/atom = 397.386 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.329576208779, Press = 0.45172846322927 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1855.6181 -1855.6181 -1927.0665 -1927.0665 276.51296 276.51296 89978.966 89978.966 92.845439 92.845439 57000 -1852.3232 -1852.3232 -1923.7602 -1923.7602 276.46868 276.46868 90443.851 90443.851 -108.82768 -108.82768 Loop time of 27.578 on 1 procs for 1000 steps with 2000 atoms Performance: 3.133 ns/day, 7.661 hours/ns, 36.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.927 | 26.927 | 26.927 | 0.0 | 97.64 Neigh | 0.43412 | 0.43412 | 0.43412 | 0.0 | 1.57 Comm | 0.076589 | 0.076589 | 0.076589 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.44 Other | | 0.01763 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718 ave 8718 max 8718 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 FullNghs: 789554 ave 789554 max 789554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789554 Ave neighs/atom = 394.777 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.356685573763, Press = 0.472490506469277 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1852.3232 -1852.3232 -1923.7602 -1923.7602 276.46868 276.46868 90443.851 90443.851 -108.82768 -108.82768 58000 -1856.1826 -1856.1826 -1926.375 -1926.375 271.65171 271.65171 90649.61 90649.61 -280.14089 -280.14089 Loop time of 27.5821 on 1 procs for 1000 steps with 2000 atoms Performance: 3.132 ns/day, 7.662 hours/ns, 36.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.957 | 26.957 | 26.957 | 0.0 | 97.73 Neigh | 0.40879 | 0.40879 | 0.40879 | 0.0 | 1.48 Comm | 0.076439 | 0.076439 | 0.076439 | 0.0 | 0.28 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 0.44 Other | | 0.01784 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 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 FullNghs: 788998 ave 788998 max 788998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788998 Ave neighs/atom = 394.499 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.36054375826, Press = 0.339259723479522 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1856.1826 -1856.1826 -1926.375 -1926.375 271.65171 271.65171 90649.61 90649.61 -280.14089 -280.14089 59000 -1851.7534 -1851.7534 -1923.2663 -1923.2663 276.76232 276.76232 90811.703 90811.703 -302.08506 -302.08506 Loop time of 28.0725 on 1 procs for 1000 steps with 2000 atoms Performance: 3.078 ns/day, 7.798 hours/ns, 35.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.446 | 27.446 | 27.446 | 0.0 | 97.77 Neigh | 0.40728 | 0.40728 | 0.40728 | 0.0 | 1.45 Comm | 0.077144 | 0.077144 | 0.077144 | 0.0 | 0.27 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12443 | 0.12443 | 0.12443 | 0.0 | 0.44 Other | | 0.0179 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8717 ave 8717 max 8717 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 FullNghs: 785140 ave 785140 max 785140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785140 Ave neighs/atom = 392.57 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.364874489332, Press = 0.131586213477712 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1851.7534 -1851.7534 -1923.2663 -1923.2663 276.76232 276.76232 90811.703 90811.703 -302.08506 -302.08506 60000 -1856.2715 -1856.2715 -1927.1888 -1927.1888 274.4573 274.4573 90125.492 90125.492 3.6668421 3.6668421 Loop time of 27.6187 on 1 procs for 1000 steps with 2000 atoms Performance: 3.128 ns/day, 7.672 hours/ns, 36.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.016 | 27.016 | 27.016 | 0.0 | 97.82 Neigh | 0.38628 | 0.38628 | 0.38628 | 0.0 | 1.40 Comm | 0.076338 | 0.076338 | 0.076338 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12289 | 0.12289 | 0.12289 | 0.0 | 0.44 Other | | 0.01745 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8692 ave 8692 max 8692 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 FullNghs: 790520 ave 790520 max 790520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790520 Ave neighs/atom = 395.26 Neighbor list builds = 13 Dangerous builds = 0 90179.4210602006 LAMMPS calculation completed