LAMMPS (24 Dec 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 = 4.0469996 4.0469996 4.0469996 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.469996 40.469996 40.469996) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.031 seconds Initial system volume: 66282.5901451204 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.1 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13286.806 -13286.806 -13428 -13428 273.15 273.15 66282.59 66282.59 2275.2967 2275.2967 1000 -13133.312 -13133.312 -13271.661 -13271.661 267.64573 267.64573 67414.46 67414.46 1785.7855 1785.7855 Loop time of 121.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.712 ns/day, 33.714 hours/ns, 8.239 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.96 | 120.96 | 120.96 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077058 | 0.077058 | 0.077058 | 0.0 | 0.06 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.3172 | 0.3172 | 0.3172 | 0.0 | 0.26 Other | | 0.01821 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13133.312 -13133.312 -13271.661 -13271.661 267.64573 267.64573 67414.46 67414.46 1785.7855 1785.7855 2000 -13145.179 -13145.179 -13285.285 -13285.285 271.04434 271.04434 67423.569 67423.569 599.8669 599.8669 Loop time of 119.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.289 hours/ns, 8.344 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.46 | 119.46 | 119.46 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1172 | 0.1172 | 0.1172 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.2151 | 0.2151 | 0.2151 | 0.0 | 0.18 Other | | 0.04807 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 mn Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332392.0 ave 332392 max 332392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332392 Ave neighs/atom = 83.098000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13166.267 -13166.267 -13295.802 -13295.802 250.59461 250.59461 67412.877 67412.877 -298.93257 -298.93257 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 Loop time of 120.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.419 hours/ns, 8.312 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.89 | 119.89 | 119.89 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096932 | 0.096932 | 0.096932 | 0.0 | 0.08 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.27788 | 0.27788 | 0.27788 | 0.0 | 0.23 Other | | 0.03859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332492.0 ave 332492 max 332492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332492 Ave neighs/atom = 83.123000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13163.668 -13163.668 -13292.796 -13292.796 249.80589 249.80589 67401.525 67401.525 77.172095 77.172095 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 Loop time of 119.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.091 hours/ns, 8.394 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.64 | 118.64 | 118.64 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1171 | 0.1171 | 0.1171 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.31629 | 0.31629 | 0.31629 | 0.0 | 0.27 Other | | 0.05665 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332434.0 ave 332434 max 332434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332434 Ave neighs/atom = 83.108500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13160.716 -13160.716 -13292.446 -13292.446 254.84029 254.84029 67406.396 67406.396 79.568718 79.568718 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 Loop time of 118.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.879 hours/ns, 8.449 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.86 | 117.86 | 117.86 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076917 | 0.076917 | 0.076917 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.36649 | 0.36649 | 0.36649 | 0.0 | 0.31 Other | | 0.05842 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332554.0 ave 332554 max 332554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332554 Ave neighs/atom = 83.138500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.048110193178, Press = 230.907402133545 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13167.588 -13167.588 -13296.787 -13296.787 249.94378 249.94378 67381.584 67381.584 -58.35694 -58.35694 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 Loop time of 117.398 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.611 hours/ns, 8.518 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.01 | 117.01 | 117.01 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036302 | 0.036302 | 0.036302 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.32909 | 0.32909 | 0.32909 | 0.0 | 0.28 Other | | 0.01803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332714.0 ave 332714 max 332714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332714 Ave neighs/atom = 83.178500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.674643229498, Press = 17.7890226163252 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13159.006 -13159.006 -13293.217 -13293.217 259.63981 259.63981 67420.716 67420.716 -123.98016 -123.98016 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 Loop time of 118.815 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.004 hours/ns, 8.416 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.17 | 118.17 | 118.17 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15363 | 0.15363 | 0.15363 | 0.0 | 0.13 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.45792 | 0.45792 | 0.45792 | 0.0 | 0.39 Other | | 0.02834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332542.0 ave 332542 max 332542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332542 Ave neighs/atom = 83.135500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.971122954758, Press = 0.432603110483813 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13167.049 -13167.049 -13294.87 -13294.87 247.27938 247.27938 67476.124 67476.124 -959.07033 -959.07033 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 Loop time of 117.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.718 hours/ns, 8.490 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.26 | 117.26 | 117.26 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062307 | 0.062307 | 0.062307 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.44967 | 0.44967 | 0.44967 | 0.0 | 0.38 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332342.0 ave 332342 max 332342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332342 Ave neighs/atom = 83.085500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.778480096752, Press = -11.6339225595508 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13162.613 -13162.613 -13291.71 -13291.71 249.7471 249.7471 67425.421 67425.421 -137.79208 -137.79208 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 Loop time of 120.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.517 hours/ns, 8.288 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.13 | 120.13 | 120.13 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10739 | 0.10739 | 0.10739 | 0.0 | 0.09 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.3748 | 0.3748 | 0.3748 | 0.0 | 0.31 Other | | 0.05168 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332482.0 ave 332482 max 332482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332482 Ave neighs/atom = 83.120500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.388983728895, Press = 0.159003778629131 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13161.986 -13161.986 -13293.553 -13293.553 254.52569 254.52569 67330.398 67330.398 839.99977 839.99977 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 Loop time of 120.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.407 hours/ns, 8.315 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.72 | 119.72 | 119.72 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072301 | 0.072301 | 0.072301 | 0.0 | 0.06 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.43173 | 0.43173 | 0.43173 | 0.0 | 0.36 Other | | 0.0381 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332778.0 ave 332778 max 332778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332778 Ave neighs/atom = 83.194500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.420743364466, Press = 3.11145560622719 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13166.035 -13166.035 -13295.792 -13295.792 251.02264 251.02264 67342.586 67342.586 471.26167 471.26167 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 Loop time of 116.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.271 hours/ns, 8.608 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.77 | 115.77 | 115.77 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037315 | 0.037315 | 0.037315 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.34335 | 0.34335 | 0.34335 | 0.0 | 0.30 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332738.0 ave 332738 max 332738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332738 Ave neighs/atom = 83.184500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372399252462, Press = 4.15919006343539 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13161.688 -13161.688 -13295.199 -13295.199 258.2857 258.2857 67414.282 67414.282 -182.6698 -182.6698 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.89143 109.89143 Loop time of 108.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.021 hours/ns, 9.253 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.7 | 107.7 | 107.7 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0593 | 0.0593 | 0.0593 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.29155 | 0.29155 | 0.29155 | 0.0 | 0.27 Other | | 0.02949 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332502.0 ave 332502 max 332502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332502 Ave neighs/atom = 83.125500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.272583788207, Press = 2.54395886906486 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13164.937 -13164.937 -13295.895 -13295.895 253.34764 253.34764 67379.292 67379.292 109.89143 109.89143 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871441 -68.871441 Loop time of 108.097 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.027 hours/ns, 9.251 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.61 | 107.61 | 107.61 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046591 | 0.046591 | 0.046591 | 0.0 | 0.04 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.38319 | 0.38319 | 0.38319 | 0.0 | 0.35 Other | | 0.05809 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332776.0 ave 332776 max 332776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332776 Ave neighs/atom = 83.194000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.208938799611, Press = 1.92984369879938 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13162.124 -13162.124 -13291.959 -13291.959 251.17327 251.17327 67421.786 67421.786 -68.871441 -68.871441 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87392 -183.87392 Loop time of 105.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.179 hours/ns, 9.520 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.67 | 104.67 | 104.67 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096325 | 0.096325 | 0.096325 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.22058 | 0.22058 | 0.22058 | 0.0 | 0.21 Other | | 0.05803 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332438.0 ave 332438 max 332438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332438 Ave neighs/atom = 83.109500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963481077239, Press = 1.88314496979369 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13166.536 -13166.536 -13295.195 -13295.195 248.89976 248.89976 67404.01 67404.01 -183.87392 -183.87392 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72482 -585.72482 Loop time of 104.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.830 ns/day, 28.902 hours/ns, 9.611 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.65 | 103.65 | 103.65 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036576 | 0.036576 | 0.036576 | 0.0 | 0.04 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.31041 | 0.31041 | 0.31041 | 0.0 | 0.30 Other | | 0.05476 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332614.0 ave 332614 max 332614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332614 Ave neighs/atom = 83.153500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898097406848, Press = 0.21495444607001 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13161.238 -13161.238 -13292.371 -13292.371 253.68548 253.68548 67466.222 67466.222 -585.72482 -585.72482 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19859 538.19859 Loop time of 108.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.187 hours/ns, 9.202 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.27 | 108.27 | 108.27 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047006 | 0.047006 | 0.047006 | 0.0 | 0.04 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.28007 | 0.28007 | 0.28007 | 0.0 | 0.26 Other | | 0.07829 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332264.0 ave 332264 max 332264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332264 Ave neighs/atom = 83.066000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065587087645, Press = 0.453859013083723 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13162.71 -13162.71 -13293.439 -13293.439 252.9041 252.9041 67358.529 67358.529 538.19859 538.19859 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74805 253.74805 67335.057 67335.057 835.55264 835.55264 Loop time of 103.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.837 ns/day, 28.672 hours/ns, 9.688 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.88 | 102.88 | 102.88 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056921 | 0.056921 | 0.056921 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.2431 | 0.2431 | 0.2431 | 0.0 | 0.24 Other | | 0.03811 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332592.0 ave 332592 max 332592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332592 Ave neighs/atom = 83.148000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.120205700334, Press = 2.33399577657037 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13161.889 -13161.889 -13293.054 -13293.054 253.74805 253.74805 67335.057 67335.057 835.55264 835.55264 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.65186 252.65186 67392.772 67392.772 103.56384 103.56384 Loop time of 111.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.063 hours/ns, 8.943 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.42 | 111.42 | 111.42 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096567 | 0.096567 | 0.096567 | 0.0 | 0.09 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.28931 | 0.28931 | 0.28931 | 0.0 | 0.26 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332780.0 ave 332780 max 332780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332780 Ave neighs/atom = 83.195000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145496536323, Press = 3.10624799290995 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13163.475 -13163.475 -13294.073 -13294.073 252.65186 252.65186 67392.772 67392.772 103.56384 103.56384 19000 -13165.439 -13165.439 -13292.994 -13292.994 246.76429 246.76429 67461.626 67461.626 -665.28415 -665.28415 Loop time of 102.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.558 hours/ns, 9.727 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.5 | 102.5 | 102.5 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076235 | 0.076235 | 0.076235 | 0.0 | 0.07 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.21402 | 0.21402 | 0.21402 | 0.0 | 0.21 Other | | 0.01811 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332674.0 ave 332674 max 332674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332674 Ave neighs/atom = 83.168500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070204597087, Press = 2.29826880087644 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13165.439 -13165.439 -13292.994 -13292.994 246.76429 246.76429 67461.626 67461.626 -665.28415 -665.28415 20000 -13162.719 -13162.719 -13293.552 -13293.552 253.10492 253.10492 67484.337 67484.337 -869.87894 -869.87894 Loop time of 106.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.690 hours/ns, 9.356 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.55 | 106.55 | 106.55 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076332 | 0.076332 | 0.076332 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.22033 | 0.22033 | 0.22033 | 0.0 | 0.21 Other | | 0.03741 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332436.0 ave 332436 max 332436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332436 Ave neighs/atom = 83.109000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030646316838, Press = 0.319478225061156 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13162.719 -13162.719 -13293.552 -13293.552 253.10492 253.10492 67484.337 67484.337 -869.87894 -869.87894 21000 -13164.706 -13164.706 -13296.891 -13296.891 255.72168 255.72168 67395.427 67395.427 -165.12413 -165.12413 Loop time of 108.793 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.220 hours/ns, 9.192 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.36 | 108.36 | 108.36 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039667 | 0.039667 | 0.039667 | 0.0 | 0.04 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.35627 | 0.35627 | 0.35627 | 0.0 | 0.33 Other | | 0.04188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332422.0 ave 332422 max 332422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332422 Ave neighs/atom = 83.105500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.96799678297, Press = -0.325864661687913 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13164.706 -13164.706 -13296.891 -13296.891 255.72168 255.72168 67395.427 67395.427 -165.12413 -165.12413 22000 -13158.577 -13158.577 -13292.781 -13292.781 259.62803 259.62803 67365.049 67365.049 546.5088 546.5088 Loop time of 105.747 on 1 procs for 1000 steps with 4000 atoms Performance: 0.817 ns/day, 29.374 hours/ns, 9.457 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.31 | 105.31 | 105.31 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036334 | 0.036334 | 0.036334 | 0.0 | 0.03 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.35944 | 0.35944 | 0.35944 | 0.0 | 0.34 Other | | 0.03821 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332620.0 ave 332620 max 332620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332620 Ave neighs/atom = 83.155000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.043494780975, Press = 0.624387235449335 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13158.577 -13158.577 -13292.781 -13292.781 259.62803 259.62803 67365.049 67365.049 546.5088 546.5088 23000 -13161.831 -13161.831 -13294.067 -13294.067 255.81988 255.81988 67412.073 67412.073 -113.03503 -113.03503 Loop time of 98.8681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.874 ns/day, 27.463 hours/ns, 10.114 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.511 | 98.511 | 98.511 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13713 | 0.13713 | 0.13713 | 0.0 | 0.14 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.20163 | 0.20163 | 0.20163 | 0.0 | 0.20 Other | | 0.01814 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332698.0 ave 332698 max 332698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332698 Ave neighs/atom = 83.174500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.061918932941, Press = 2.06609541799569 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13161.831 -13161.831 -13294.067 -13294.067 255.81988 255.81988 67412.073 67412.073 -113.03503 -113.03503 24000 -13165.376 -13165.376 -13295.409 -13295.409 251.557 251.557 67432.93 67432.93 -485.39763 -485.39763 Loop time of 98.0967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.249 hours/ns, 10.194 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.72 | 97.72 | 97.72 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036943 | 0.036943 | 0.036943 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.30193 | 0.30193 | 0.30193 | 0.0 | 0.31 Other | | 0.03821 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332486.0 ave 332486 max 332486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332486 Ave neighs/atom = 83.121500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98065984719, Press = 0.831740715325363 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13165.376 -13165.376 -13295.409 -13295.409 251.557 251.557 67432.93 67432.93 -485.39763 -485.39763 25000 -13162.07 -13162.07 -13292.753 -13292.753 252.81404 252.81404 67498.867 67498.867 -993.04842 -993.04842 Loop time of 102.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.465 hours/ns, 9.759 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.12 | 102.12 | 102.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0769 | 0.0769 | 0.0769 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.26221 | 0.26221 | 0.26221 | 0.0 | 0.26 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332534.0 ave 332534 max 332534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332534 Ave neighs/atom = 83.133500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945180394824, Press = -0.270526088478795 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13162.07 -13162.07 -13292.753 -13292.753 252.81404 252.81404 67498.867 67498.867 -993.04842 -993.04842 26000 -13166.978 -13166.978 -13295.234 -13295.234 248.11844 248.11844 67400.149 67400.149 -118.96774 -118.96774 Loop time of 103.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.838 ns/day, 28.623 hours/ns, 9.705 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.54 | 102.54 | 102.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099946 | 0.099946 | 0.099946 | 0.0 | 0.10 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.3622 | 0.3622 | 0.3622 | 0.0 | 0.35 Other | | 0.03867 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332240.0 ave 332240 max 332240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332240 Ave neighs/atom = 83.060000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879574661232, Press = -1.27791427797519 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13166.978 -13166.978 -13295.234 -13295.234 248.11844 248.11844 67400.149 67400.149 -118.96774 -118.96774 27000 -13163.272 -13163.272 -13294.177 -13294.177 253.24437 253.24437 67347.568 67347.568 591.83676 591.83676 Loop time of 103.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.832 ns/day, 28.839 hours/ns, 9.632 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.46 | 103.46 | 103.46 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096885 | 0.096885 | 0.096885 | 0.0 | 0.09 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.24075 | 0.24075 | 0.24075 | 0.0 | 0.23 Other | | 0.01818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332546.0 ave 332546 max 332546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332546 Ave neighs/atom = 83.136500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.849134217722, Press = -0.208676041400974 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13163.272 -13163.272 -13294.177 -13294.177 253.24437 253.24437 67347.568 67347.568 591.83676 591.83676 28000 -13159.213 -13159.213 -13293.37 -13293.37 259.53501 259.53501 67391.703 67391.703 232.4069 232.4069 Loop time of 104.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.962 hours/ns, 9.591 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.75 | 103.75 | 103.75 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098498 | 0.098498 | 0.098498 | 0.0 | 0.09 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.37826 | 0.37826 | 0.37826 | 0.0 | 0.36 Other | | 0.03817 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332814.0 ave 332814 max 332814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332814 Ave neighs/atom = 83.203500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856057210674, Press = 0.991520989722533 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13159.213 -13159.213 -13293.37 -13293.37 259.53501 259.53501 67391.703 67391.703 232.4069 232.4069 29000 -13163.797 -13163.797 -13295.862 -13295.862 255.48921 255.48921 67411.141 67411.141 -246.15278 -246.15278 Loop time of 97.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.886 ns/day, 27.075 hours/ns, 10.259 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.132 | 97.132 | 97.132 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 0.11 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.21451 | 0.21451 | 0.21451 | 0.0 | 0.22 Other | | 0.01829 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332660.0 ave 332660 max 332660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332660 Ave neighs/atom = 83.165000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926487867148, Press = 1.10036665553971 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13163.797 -13163.797 -13295.862 -13295.862 255.48921 255.48921 67411.141 67411.141 -246.15278 -246.15278 30000 -13166.679 -13166.679 -13294.057 -13294.057 246.42113 246.42113 67429.653 67429.653 -380.45425 -380.45425 Loop time of 102.859 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.572 hours/ns, 9.722 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.51 | 102.51 | 102.51 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056875 | 0.056875 | 0.056875 | 0.0 | 0.06 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.22724 | 0.22724 | 0.22724 | 0.0 | 0.22 Other | | 0.06883 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332554.0 ave 332554 max 332554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332554 Ave neighs/atom = 83.138500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.876444480844, Press = 0.820336932695805 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13166.679 -13166.679 -13294.057 -13294.057 246.42113 246.42113 67429.653 67429.653 -380.45425 -380.45425 31000 -13163.174 -13163.174 -13295.202 -13295.202 255.41676 255.41676 67507.01 67507.01 -1232.3048 -1232.3048 Loop time of 94.3048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.196 hours/ns, 10.604 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.891 | 93.891 | 93.891 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036183 | 0.036183 | 0.036183 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.33917 | 0.33917 | 0.33917 | 0.0 | 0.36 Other | | 0.03812 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332436.0 ave 332436 max 332436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332436 Ave neighs/atom = 83.109000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884156188184, Press = -0.165325829638745 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13163.174 -13163.174 -13295.202 -13295.202 255.41676 255.41676 67507.01 67507.01 -1232.3048 -1232.3048 32000 -13160.3 -13160.3 -13291.728 -13291.728 254.2572 254.2572 67405.881 67405.881 132.54702 132.54702 Loop time of 94.9598 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.378 hours/ns, 10.531 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.515 | 94.515 | 94.515 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10645 | 0.10645 | 0.10645 | 0.0 | 0.11 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.32017 | 0.32017 | 0.32017 | 0.0 | 0.34 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332360.0 ave 332360 max 332360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332360 Ave neighs/atom = 83.090000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905311325119, Press = -1.28326091424901 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13160.3 -13160.3 -13291.728 -13291.728 254.2572 254.2572 67405.881 67405.881 132.54702 132.54702 33000 -13163.369 -13163.369 -13295.694 -13295.694 255.99205 255.99205 67333.053 67333.053 622.08176 622.08176 Loop time of 90.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.064 hours/ns, 11.083 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.949 | 89.949 | 89.949 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062205 | 0.062205 | 0.062205 | 0.0 | 0.07 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20069 | 0.20069 | 0.20069 | 0.0 | 0.22 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332486.0 ave 332486 max 332486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332486 Ave neighs/atom = 83.121500 Neighbor list builds = 0 Dangerous builds = 0 67397.8768280142 LAMMPS calculation completed 1.04788690407361 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13096.572 -13096.572 -13258.732 -13258.732 313.70945 313.70945 67746.634 67746.634 -479.50463 -479.50463 34000 -13096.27 -13096.27 -13260.684 -13260.684 318.06998 318.06998 67572.146 67572.146 1327.5067 1327.5067 Loop time of 94.3655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.213 hours/ns, 10.597 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.025 | 94.025 | 94.025 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077622 | 0.077622 | 0.077622 | 0.0 | 0.08 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.22164 | 0.22164 | 0.22164 | 0.0 | 0.23 Other | | 0.04081 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331166.0 ave 331166 max 331166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331166 Ave neighs/atom = 82.791500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80384289744, Press = -0.0287329767963066 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13096.27 -13096.27 -13260.684 -13260.684 318.06998 318.06998 67572.146 67572.146 1327.5067 1327.5067 35000 -13103.936 -13103.936 -13262.279 -13262.279 306.32674 306.32674 67783.392 67783.392 -1178.3452 -1178.3452 Loop time of 90.6942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.193 hours/ns, 11.026 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.295 | 90.295 | 90.295 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036769 | 0.036769 | 0.036769 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.32378 | 0.32378 | 0.32378 | 0.0 | 0.36 Other | | 0.03814 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331568.0 ave 331568 max 331568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331568 Ave neighs/atom = 82.892000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.769226127933, Press = -1.30867500134998 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13103.936 -13103.936 -13262.279 -13262.279 306.32674 306.32674 67783.392 67783.392 -1178.3452 -1178.3452 36000 -13094.99 -13094.99 -13260.371 -13260.371 319.93954 319.93954 67666.736 67666.736 317.97589 317.97589 Loop time of 88.5193 on 1 procs for 1000 steps with 4000 atoms Performance: 0.976 ns/day, 24.589 hours/ns, 11.297 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.215 | 88.215 | 88.215 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037012 | 0.037012 | 0.037012 | 0.0 | 0.04 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.22928 | 0.22928 | 0.22928 | 0.0 | 0.26 Other | | 0.03798 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331076.0 ave 331076 max 331076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331076 Ave neighs/atom = 82.769000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.792201029841, Press = 0.845950042235317 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13094.99 -13094.99 -13260.371 -13260.371 319.93954 319.93954 67666.736 67666.736 317.97589 317.97589 37000 -13101.394 -13101.394 -13262.215 -13262.215 311.11802 311.11802 67680.074 67680.074 -95.479194 -95.479194 Loop time of 80.7265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.424 hours/ns, 12.388 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.346 | 80.346 | 80.346 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056662 | 0.056662 | 0.056662 | 0.0 | 0.07 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.30013 | 0.30013 | 0.30013 | 0.0 | 0.37 Other | | 0.02337 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331348.0 ave 331348 max 331348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331348 Ave neighs/atom = 82.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.829167065578, Press = -0.788420739134179 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13101.394 -13101.394 -13262.215 -13262.215 311.11802 311.11802 67680.074 67680.074 -95.479194 -95.479194 38000 -13093.242 -13093.242 -13257.893 -13257.893 318.52826 318.52826 67758.628 67758.628 -458.05997 -458.05997 Loop time of 82.2282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.841 hours/ns, 12.161 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.895 | 81.895 | 81.895 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076659 | 0.076659 | 0.076659 | 0.0 | 0.09 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.21897 | 0.21897 | 0.21897 | 0.0 | 0.27 Other | | 0.038 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331318.0 ave 331318 max 331318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331318 Ave neighs/atom = 82.829500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.901267545027, Press = 0.666331682966607 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13093.242 -13093.242 -13257.893 -13257.893 318.52826 318.52826 67758.628 67758.628 -458.05997 -458.05997 39000 -13101.792 -13101.792 -13264.281 -13264.281 314.34591 314.34591 67581.546 67581.546 915.35029 915.35029 Loop time of 87.6076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.986 ns/day, 24.335 hours/ns, 11.415 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.235 | 87.235 | 87.235 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036795 | 0.036795 | 0.036795 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.31746 | 0.31746 | 0.31746 | 0.0 | 0.36 Other | | 0.01783 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330882.0 ave 330882 max 330882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330882 Ave neighs/atom = 82.720500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919990234429, Press = 0.12765004592901 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13101.792 -13101.792 -13264.281 -13264.281 314.34591 314.34591 67581.546 67581.546 915.35029 915.35029 40000 -13104.455 -13104.455 -13263.529 -13263.529 307.73976 307.73976 67697.934 67697.934 -390.44666 -390.44666 Loop time of 88.1282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.980 ns/day, 24.480 hours/ns, 11.347 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.764 | 87.764 | 87.764 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07674 | 0.07674 | 0.07674 | 0.0 | 0.09 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.26896 | 0.26896 | 0.26896 | 0.0 | 0.31 Other | | 0.01808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331708.0 ave 331708 max 331708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331708 Ave neighs/atom = 82.927000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89669643267, Press = -0.224738176517588 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13104.455 -13104.455 -13263.529 -13263.529 307.73976 307.73976 67697.934 67697.934 -390.44666 -390.44666 41000 -13097.096 -13097.096 -13256.384 -13256.384 308.15243 308.15243 67723.306 67723.306 -72.8749 -72.8749 Loop time of 82.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.926 hours/ns, 12.116 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.255 | 82.255 | 82.255 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056674 | 0.056674 | 0.056674 | 0.0 | 0.07 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.20374 | 0.20374 | 0.20374 | 0.0 | 0.25 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331348.0 ave 331348 max 331348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331348 Ave neighs/atom = 82.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862463314136, Press = 0.292901318136978 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13097.096 -13097.096 -13256.384 -13256.384 308.15243 308.15243 67723.306 67723.306 -72.8749 -72.8749 42000 -13100.142 -13100.142 -13262.289 -13262.289 313.68484 313.68484 67666.493 67666.493 150.15024 150.15024 Loop time of 83.2603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.128 hours/ns, 12.011 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.869 | 82.869 | 82.869 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056754 | 0.056754 | 0.056754 | 0.0 | 0.07 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.27656 | 0.27656 | 0.27656 | 0.0 | 0.33 Other | | 0.0579 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331126.0 ave 331126 max 331126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331126 Ave neighs/atom = 82.781500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.859559902697, Press = 0.465400663615172 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13100.142 -13100.142 -13262.289 -13262.289 313.68484 313.68484 67666.493 67666.493 150.15024 150.15024 43000 -13097.089 -13097.089 -13260.196 -13260.196 315.54092 315.54092 67666.362 67666.362 306.98921 306.98921 Loop time of 81.7523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.709 hours/ns, 12.232 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.479 | 81.479 | 81.479 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076479 | 0.076479 | 0.076479 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.17912 | 0.17912 | 0.17912 | 0.0 | 0.22 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331396.0 ave 331396 max 331396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331396 Ave neighs/atom = 82.849000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86159778446, Press = -1.43107374170196 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13097.089 -13097.089 -13260.196 -13260.196 315.54092 315.54092 67666.362 67666.362 306.98921 306.98921 44000 -13100.96 -13100.96 -13263.245 -13263.245 313.95189 313.95189 67836.33 67836.33 -1859.9607 -1859.9607 Loop time of 86.6109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.998 ns/day, 24.059 hours/ns, 11.546 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.297 | 86.297 | 86.297 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036429 | 0.036429 | 0.036429 | 0.0 | 0.04 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.2196 | 0.2196 | 0.2196 | 0.0 | 0.25 Other | | 0.05778 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331290.0 ave 331290 max 331290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331290 Ave neighs/atom = 82.822500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849534817908, Press = 0.998524426769154 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13100.96 -13100.96 -13263.245 -13263.245 313.95189 313.95189 67836.33 67836.33 -1859.9607 -1859.9607 45000 -13097.613 -13097.613 -13257.111 -13257.111 308.56108 308.56108 67629.516 67629.516 904.60151 904.60151 Loop time of 82.5566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.047 ns/day, 22.932 hours/ns, 12.113 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.283 | 82.283 | 82.283 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056721 | 0.056721 | 0.056721 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.17894 | 0.17894 | 0.17894 | 0.0 | 0.22 Other | | 0.03785 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330816.0 ave 330816 max 330816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330816 Ave neighs/atom = 82.704000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860659376302, Press = 0.229669361032534 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13097.613 -13097.613 -13257.111 -13257.111 308.56108 308.56108 67629.516 67629.516 904.60151 904.60151 46000 -13100.215 -13100.215 -13261.706 -13261.706 312.4157 312.4157 67691.813 67691.813 -118.02971 -118.02971 Loop time of 85.1905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.664 hours/ns, 11.738 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.717 | 84.717 | 84.717 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056318 | 0.056318 | 0.056318 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.39892 | 0.39892 | 0.39892 | 0.0 | 0.47 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331404.0 ave 331404 max 331404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331404 Ave neighs/atom = 82.851000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893141408063, Press = -0.592563799881311 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13100.215 -13100.215 -13261.706 -13261.706 312.4157 312.4157 67691.813 67691.813 -118.02971 -118.02971 47000 -13099.777 -13099.777 -13260.268 -13260.268 310.48077 310.48077 67716.574 67716.574 -285.07146 -285.07146 Loop time of 88.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.556 hours/ns, 11.312 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.065 | 88.065 | 88.065 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078922 | 0.078922 | 0.078922 | 0.0 | 0.09 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.23958 | 0.23958 | 0.23958 | 0.0 | 0.27 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331246.0 ave 331246 max 331246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331246 Ave neighs/atom = 82.811500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918564697552, Press = 0.641889136461963 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13099.777 -13099.777 -13260.268 -13260.268 310.48077 310.48077 67716.574 67716.574 -285.07146 -285.07146 48000 -13097.673 -13097.673 -13258.131 -13258.131 310.4176 310.4176 67585.17 67585.17 1327.9362 1327.9362 Loop time of 87.2888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.247 hours/ns, 11.456 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.973 | 86.973 | 86.973 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036482 | 0.036482 | 0.036482 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26167 | 0.26167 | 0.26167 | 0.0 | 0.30 Other | | 0.01775 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331186.0 ave 331186 max 331186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331186 Ave neighs/atom = 82.796500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871378327516, Press = 0.060378118655318 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13097.673 -13097.673 -13258.131 -13258.131 310.4176 310.4176 67585.17 67585.17 1327.9362 1327.9362 49000 -13102.5 -13102.5 -13262.167 -13262.167 308.88548 308.88548 67789.65 67789.65 -1243.0829 -1243.0829 Loop time of 84.4344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.454 hours/ns, 11.844 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.171 | 84.171 | 84.171 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.20896 | 0.20896 | 0.20896 | 0.0 | 0.25 Other | | 0.01787 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331644.0 ave 331644 max 331644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331644 Ave neighs/atom = 82.911000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868102536644, Press = -0.867832897818999 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13102.5 -13102.5 -13262.167 -13262.167 308.88548 308.88548 67789.65 67789.65 -1243.0829 -1243.0829 50000 -13100.713 -13100.713 -13262.437 -13262.437 312.8662 312.8662 67690.906 67690.906 -190.16517 -190.16517 Loop time of 84.7286 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.536 hours/ns, 11.802 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.355 | 84.355 | 84.355 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036586 | 0.036586 | 0.036586 | 0.0 | 0.04 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.27883 | 0.27883 | 0.27883 | 0.0 | 0.33 Other | | 0.0578 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331232.0 ave 331232 max 331232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331232 Ave neighs/atom = 82.808000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877972966181, Press = 0.720053345566607 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13100.713 -13100.713 -13262.437 -13262.437 312.8662 312.8662 67690.906 67690.906 -190.16517 -190.16517 51000 -13100.002 -13100.002 -13261.353 -13261.353 312.14362 312.14362 67647.822 67647.822 419.22594 419.22594 Loop time of 82.6765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.966 hours/ns, 12.095 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.369 | 82.369 | 82.369 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037925 | 0.037925 | 0.037925 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.23183 | 0.23183 | 0.23183 | 0.0 | 0.28 Other | | 0.03787 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331148.0 ave 331148 max 331148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331148 Ave neighs/atom = 82.787000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866139707732, Press = -0.00657613364243407 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13100.002 -13100.002 -13261.353 -13261.353 312.14362 312.14362 67647.822 67647.822 419.22594 419.22594 52000 -13096.235 -13096.235 -13262.956 -13262.956 322.53387 322.53387 67737.135 67737.135 -594.58023 -594.58023 Loop time of 79.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.180 hours/ns, 12.524 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.553 | 79.553 | 79.553 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036491 | 0.036491 | 0.036491 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.23942 | 0.23942 | 0.23942 | 0.0 | 0.30 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331344.0 ave 331344 max 331344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331344 Ave neighs/atom = 82.836000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881602668723, Press = -0.0508512969316096 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13096.235 -13096.235 -13262.956 -13262.956 322.53387 322.53387 67737.135 67737.135 -594.58023 -594.58023 53000 -13098.791 -13098.791 -13259.061 -13259.061 310.05385 310.05385 67692.221 67692.221 66.930251 66.930251 Loop time of 80.5953 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.388 hours/ns, 12.408 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.296 | 80.296 | 80.296 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057065 | 0.057065 | 0.057065 | 0.0 | 0.07 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.2246 | 0.2246 | 0.2246 | 0.0 | 0.28 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331170.0 ave 331170 max 331170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331170 Ave neighs/atom = 82.792500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.856614151052, Press = -0.0537079952746222 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13098.791 -13098.791 -13259.061 -13259.061 310.05385 310.05385 67692.221 67692.221 66.930251 66.930251 54000 -13098.071 -13098.071 -13260.179 -13260.179 313.60818 313.60818 67692.616 67692.616 -2.8784555 -2.8784555 Loop time of 84.1412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.373 hours/ns, 11.885 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.827 | 83.827 | 83.827 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036646 | 0.036646 | 0.036646 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.23983 | 0.23983 | 0.23983 | 0.0 | 0.29 Other | | 0.03796 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331174.0 ave 331174 max 331174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331174 Ave neighs/atom = 82.793500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877650625681, Press = 0.572387773379891 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13098.071 -13098.071 -13260.179 -13260.179 313.60818 313.60818 67692.616 67692.616 -2.8784555 -2.8784555 55000 -13096.461 -13096.461 -13260.636 -13260.636 317.6078 317.6078 67700.818 67700.818 -51.786923 -51.786923 Loop time of 82.1586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.052 ns/day, 22.822 hours/ns, 12.172 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.752 | 81.752 | 81.752 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037223 | 0.037223 | 0.037223 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.35017 | 0.35017 | 0.35017 | 0.0 | 0.43 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331288.0 ave 331288 max 331288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331288 Ave neighs/atom = 82.822000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863970971512, Press = -0.345915041831196 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13096.461 -13096.461 -13260.636 -13260.636 317.6078 317.6078 67700.818 67700.818 -51.786923 -51.786923 56000 -13102.588 -13102.588 -13264.603 -13264.603 313.42989 313.42989 67680.732 67680.732 -248.92457 -248.92457 Loop time of 78.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.684 hours/ns, 12.810 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 | 77.727 | 77.727 | 77.727 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056503 | 0.056503 | 0.056503 | 0.0 | 0.07 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24105 | 0.24105 | 0.24105 | 0.0 | 0.31 Other | | 0.03779 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331246.0 ave 331246 max 331246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331246 Ave neighs/atom = 82.811500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.871782277792, Press = 0.356955047259528 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13102.588 -13102.588 -13264.603 -13264.603 313.42989 313.42989 67680.732 67680.732 -248.92457 -248.92457 57000 -13097.176 -13097.176 -13260.454 -13260.454 315.87306 315.87306 67656.256 67656.256 403.10814 403.10814 Loop time of 80.0787 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.244 hours/ns, 12.488 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.844 | 79.844 | 79.844 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.17935 | 0.17935 | 0.17935 | 0.0 | 0.22 Other | | 0.0181 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331260.0 ave 331260 max 331260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331260 Ave neighs/atom = 82.815000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862977069077, Press = -0.225660707891158 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13097.176 -13097.176 -13260.454 -13260.454 315.87306 315.87306 67656.256 67656.256 403.10814 403.10814 58000 -13101.004 -13101.004 -13259.369 -13259.369 306.36887 306.36887 67750.899 67750.899 -601.52936 -601.52936 Loop time of 80.3202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.311 hours/ns, 12.450 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.97 | 79.97 | 79.97 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056774 | 0.056774 | 0.056774 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.27526 | 0.27526 | 0.27526 | 0.0 | 0.34 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331310.0 ave 331310 max 331310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331310 Ave neighs/atom = 82.827500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836352964534, Press = 0.301363133151944 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13101.004 -13101.004 -13259.369 -13259.369 306.36887 306.36887 67750.899 67750.899 -601.52936 -601.52936 59000 -13100.106 -13100.106 -13262.926 -13262.926 314.98813 314.98813 67576.858 67576.858 1031.6168 1031.6168 Loop time of 80.2779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.299 hours/ns, 12.457 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.876 | 79.876 | 79.876 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07696 | 0.07696 | 0.07696 | 0.0 | 0.10 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.30731 | 0.30731 | 0.30731 | 0.0 | 0.38 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331202.0 ave 331202 max 331202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331202 Ave neighs/atom = 82.800500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.840757913, Press = -0.0589308913240133 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13100.106 -13100.106 -13262.926 -13262.926 314.98813 314.98813 67576.858 67576.858 1031.6168 1031.6168 60000 -13100.883 -13100.883 -13261.775 -13261.775 311.25632 311.25632 67803.591 67803.591 -1380.3195 -1380.3195 Loop time of 77.9033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.640 hours/ns, 12.836 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.619 | 77.619 | 77.619 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036632 | 0.036632 | 0.036632 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.22983 | 0.22983 | 0.22983 | 0.0 | 0.30 Other | | 0.01774 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331580.0 ave 331580 max 331580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331580 Ave neighs/atom = 82.895000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.808698157189, Press = -0.337892416378016 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13100.883 -13100.883 -13261.775 -13261.775 311.25632 311.25632 67803.591 67803.591 -1380.3195 -1380.3195 61000 -13095.151 -13095.151 -13259.368 -13259.368 317.68762 317.68762 67692.92 67692.92 78.19722 78.19722 Loop time of 81.0159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.504 hours/ns, 12.343 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.702 | 80.702 | 80.702 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056536 | 0.056536 | 0.056536 | 0.0 | 0.07 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.23964 | 0.23964 | 0.23964 | 0.0 | 0.30 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330894.0 ave 330894 max 330894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330894 Ave neighs/atom = 82.723500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.819427335486, Press = 0.350189000821109 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13095.151 -13095.151 -13259.368 -13259.368 317.68762 317.68762 67692.92 67692.92 78.19722 78.19722 62000 -13099.904 -13099.904 -13261.624 -13261.624 312.85792 312.85792 67653.7 67653.7 267.2542 267.2542 Loop time of 79.9792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.216 hours/ns, 12.503 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.705 | 79.705 | 79.705 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03669 | 0.03669 | 0.03669 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.21881 | 0.21881 | 0.21881 | 0.0 | 0.27 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331318.0 ave 331318 max 331318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331318 Ave neighs/atom = 82.829500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.826824794634, Press = -0.0806736294037207 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13099.904 -13099.904 -13261.624 -13261.624 312.85792 312.85792 67653.7 67653.7 267.2542 267.2542 63000 -13097.004 -13097.004 -13259.829 -13259.829 314.99502 314.99502 67760.868 67760.868 -706.15984 -706.15984 Loop time of 81.9868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.774 hours/ns, 12.197 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.669 | 81.669 | 81.669 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076566 | 0.076566 | 0.076566 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.22278 | 0.22278 | 0.22278 | 0.0 | 0.27 Other | | 0.01807 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331314.0 ave 331314 max 331314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331314 Ave neighs/atom = 82.828500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.832656472967, Press = 0.107666788649627 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13097.004 -13097.004 -13259.829 -13259.829 314.99502 314.99502 67760.868 67760.868 -706.15984 -706.15984 64000 -13096.101 -13096.101 -13260.777 -13260.777 318.57728 318.57728 67679.593 67679.593 125.62682 125.62682 Loop time of 78.9333 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.926 hours/ns, 12.669 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.588 | 78.588 | 78.588 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056688 | 0.056688 | 0.056688 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.25028 | 0.25028 | 0.25028 | 0.0 | 0.32 Other | | 0.03787 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330984.0 ave 330984 max 330984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330984 Ave neighs/atom = 82.746000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852968168735, Press = 0.156144014074611 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13096.101 -13096.101 -13260.777 -13260.777 318.57728 318.57728 67679.593 67679.593 125.62682 125.62682 65000 -13094.167 -13094.167 -13259.599 -13259.599 320.03892 320.03892 67684.912 67684.912 218.10329 218.10329 Loop time of 74.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.694 hours/ns, 13.423 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.187 | 74.187 | 74.187 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073507 | 0.073507 | 0.073507 | 0.0 | 0.10 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.21996 | 0.21996 | 0.21996 | 0.0 | 0.30 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331230.0 ave 331230 max 331230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331230 Ave neighs/atom = 82.807500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853566267633, Press = -0.679356640916007 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13094.167 -13094.167 -13259.599 -13259.599 320.03892 320.03892 67684.912 67684.912 218.10329 218.10329 66000 -13102.073 -13102.073 -13261.125 -13261.125 307.69663 307.69663 67791.74 67791.74 -1206.0535 -1206.0535 Loop time of 78.7604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.878 hours/ns, 12.697 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.445 | 78.445 | 78.445 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036569 | 0.036569 | 0.036569 | 0.0 | 0.05 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.26049 | 0.26049 | 0.26049 | 0.0 | 0.33 Other | | 0.01791 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331300.0 ave 331300 max 331300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331300 Ave neighs/atom = 82.825000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866674963543, Press = 0.414790732707595 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13102.073 -13102.073 -13261.125 -13261.125 307.69663 307.69663 67791.74 67791.74 -1206.0535 -1206.0535 67000 -13098.823 -13098.823 -13261.143 -13261.143 314.01968 314.01968 67613.261 67613.261 827.44301 827.44301 Loop time of 81.7627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.712 hours/ns, 12.231 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.489 | 81.489 | 81.489 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056351 | 0.056351 | 0.056351 | 0.0 | 0.07 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.17938 | 0.17938 | 0.17938 | 0.0 | 0.22 Other | | 0.03828 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331092.0 ave 331092 max 331092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331092 Ave neighs/atom = 82.773000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873883023478, Press = 0.2030919973383 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13098.823 -13098.823 -13261.143 -13261.143 314.01968 314.01968 67613.261 67613.261 827.44301 827.44301 68000 -13098.175 -13098.175 -13259.92 -13259.92 312.9063 312.9063 67714.344 67714.344 -187.78731 -187.78731 Loop time of 77.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.506 hours/ns, 12.916 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.135 | 77.135 | 77.135 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036733 | 0.036733 | 0.036733 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.23341 | 0.23341 | 0.23341 | 0.0 | 0.30 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331524.0 ave 331524 max 331524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331524 Ave neighs/atom = 82.881000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845746153113, Press = -0.323793419362166 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13098.175 -13098.175 -13259.92 -13259.92 312.9063 312.9063 67714.344 67714.344 -187.78731 -187.78731 69000 -13101.164 -13101.164 -13261.446 -13261.446 310.07583 310.07583 67684.823 67684.823 -28.839397 -28.839397 Loop time of 78.5774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.827 hours/ns, 12.726 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 | 78.228 | 78.228 | 78.228 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07746 | 0.07746 | 0.07746 | 0.0 | 0.10 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.21289 | 0.21289 | 0.21289 | 0.0 | 0.27 Other | | 0.05849 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331278.0 ave 331278 max 331278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331278 Ave neighs/atom = 82.819500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.841823662646, Press = 0.0352944766035955 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13101.164 -13101.164 -13261.446 -13261.446 310.07583 310.07583 67684.823 67684.823 -28.839397 -28.839397 70000 -13095.344 -13095.344 -13259.216 -13259.216 317.02092 317.02092 67718.69 67718.69 -171.02253 -171.02253 Loop time of 78.7175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.866 hours/ns, 12.704 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.341 | 78.341 | 78.341 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097279 | 0.097279 | 0.097279 | 0.0 | 0.12 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.24086 | 0.24086 | 0.24086 | 0.0 | 0.31 Other | | 0.03823 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331228.0 ave 331228 max 331228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331228 Ave neighs/atom = 82.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852032573126, Press = -0.070070544038794 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13095.344 -13095.344 -13259.216 -13259.216 317.02092 317.02092 67718.69 67718.69 -171.02253 -171.02253 71000 -13100.44 -13100.44 -13262.936 -13262.936 314.35829 314.35829 67688.334 67688.334 -163.01305 -163.01305 Loop time of 80.6219 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.395 hours/ns, 12.404 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.312 | 80.312 | 80.312 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03663 | 0.03663 | 0.03663 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.23534 | 0.23534 | 0.23534 | 0.0 | 0.29 Other | | 0.03774 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331062.0 ave 331062 max 331062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331062 Ave neighs/atom = 82.765500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.842762014479, Press = 0.0912970246995295 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13100.44 -13100.44 -13262.936 -13262.936 314.35829 314.35829 67688.334 67688.334 -163.01305 -163.01305 72000 -13094.267 -13094.267 -13258.1 -13258.1 316.94443 316.94443 67710.39 67710.39 -7.7708094 -7.7708094 Loop time of 79.7171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.144 hours/ns, 12.544 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.444 | 79.444 | 79.444 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036607 | 0.036607 | 0.036607 | 0.0 | 0.05 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.21909 | 0.21909 | 0.21909 | 0.0 | 0.27 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331376.0 ave 331376 max 331376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331376 Ave neighs/atom = 82.844000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834316392051, Press = -0.461152674025729 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13094.267 -13094.267 -13258.1 -13258.1 316.94443 316.94443 67710.39 67710.39 -7.7708094 -7.7708094 73000 -13104.851 -13104.851 -13262.739 -13262.739 305.44437 305.44437 67756.692 67756.692 -941.04557 -941.04557 Loop time of 80.5587 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.377 hours/ns, 12.413 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.278 | 80.278 | 80.278 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058621 | 0.058621 | 0.058621 | 0.0 | 0.07 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.20409 | 0.20409 | 0.20409 | 0.0 | 0.25 Other | | 0.01815 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331166.0 ave 331166 max 331166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331166 Ave neighs/atom = 82.791500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.825368142284, Press = 0.152348257200269 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13104.851 -13104.851 -13262.739 -13262.739 305.44437 305.44437 67756.692 67756.692 -941.04557 -941.04557 74000 -13095.573 -13095.573 -13261.558 -13261.558 321.11062 321.11062 67621.019 67621.019 730.89707 730.89707 Loop time of 78.8796 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.911 hours/ns, 12.678 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.544 | 78.544 | 78.544 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056544 | 0.056544 | 0.056544 | 0.0 | 0.07 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.22066 | 0.22066 | 0.22066 | 0.0 | 0.28 Other | | 0.05817 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331064.0 ave 331064 max 331064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331064 Ave neighs/atom = 82.766000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815670507486, Press = 0.425747617950505 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13095.573 -13095.573 -13261.558 -13261.558 321.11062 321.11062 67621.019 67621.019 730.89707 730.89707 75000 -13093.957 -13093.957 -13257.988 -13257.988 317.33016 317.33016 67700.293 67700.293 194.14852 194.14852 Loop time of 80.1043 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.251 hours/ns, 12.484 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.786 | 79.786 | 79.786 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060721 | 0.060721 | 0.060721 | 0.0 | 0.08 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.2396 | 0.2396 | 0.2396 | 0.0 | 0.30 Other | | 0.01792 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331456.0 ave 331456 max 331456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331456 Ave neighs/atom = 82.864000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.81685678718, Press = -0.507222068542021 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13093.957 -13093.957 -13257.988 -13257.988 317.33016 317.33016 67700.293 67700.293 194.14852 194.14852 76000 -13098.959 -13098.959 -13261.691 -13261.691 314.81486 314.81486 67716.403 67716.403 -373.25166 -373.25166 Loop time of 81.7933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.720 hours/ns, 12.226 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.478 | 81.478 | 81.478 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067069 | 0.067069 | 0.067069 | 0.0 | 0.08 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.23 | 0.23 | 0.23 | 0.0 | 0.28 Other | | 0.01796 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331120.0 ave 331120 max 331120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331120 Ave neighs/atom = 82.780000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.853404158604, Press = 0.091053214418965 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13098.959 -13098.959 -13261.691 -13261.691 314.81486 314.81486 67716.403 67716.403 -373.25166 -373.25166 77000 -13093.795 -13093.795 -13258.383 -13258.383 318.40556 318.40556 67695.873 67695.873 156.68062 156.68062 Loop time of 80.5638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.379 hours/ns, 12.413 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.169 | 80.169 | 80.169 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096562 | 0.096562 | 0.096562 | 0.0 | 0.12 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.26022 | 0.26022 | 0.26022 | 0.0 | 0.32 Other | | 0.0379 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331152.0 ave 331152 max 331152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331152 Ave neighs/atom = 82.788000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866984772334, Press = 0.313296679263107 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13093.795 -13093.795 -13258.383 -13258.383 318.40556 318.40556 67695.873 67695.873 156.68062 156.68062 78000 -13101.105 -13101.105 -13260.861 -13260.861 309.05826 309.05826 67592.06 67592.06 1058.2796 1058.2796 Loop time of 80.6863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.413 hours/ns, 12.394 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.471 | 80.471 | 80.471 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036895 | 0.036895 | 0.036895 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16055 | 0.16055 | 0.16055 | 0.0 | 0.20 Other | | 0.0179 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331072.0 ave 331072 max 331072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331072 Ave neighs/atom = 82.768000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896739416935, Press = 0.0387658016387942 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13101.105 -13101.105 -13260.861 -13260.861 309.05826 309.05826 67592.06 67592.06 1058.2796 1058.2796 79000 -13097.828 -13097.828 -13259.698 -13259.698 313.14891 313.14891 67781.253 67781.253 -934.50271 -934.50271 Loop time of 78.7887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.886 hours/ns, 12.692 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.576 | 78.576 | 78.576 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036408 | 0.036408 | 0.036408 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15893 | 0.15893 | 0.15893 | 0.0 | 0.20 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331572.0 ave 331572 max 331572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331572 Ave neighs/atom = 82.893000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.896860533571, Press = -0.622854182962518 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13097.828 -13097.828 -13259.698 -13259.698 313.14891 313.14891 67781.253 67781.253 -934.50271 -934.50271 80000 -13098.714 -13098.714 -13259.846 -13259.846 311.72132 311.72132 67727.887 67727.887 -374.06919 -374.06919 Loop time of 81.5598 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.656 hours/ns, 12.261 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.285 | 81.285 | 81.285 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036634 | 0.036634 | 0.036634 | 0.0 | 0.04 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.19971 | 0.19971 | 0.19971 | 0.0 | 0.24 Other | | 0.03808 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331000.0 ave 331000 max 331000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331000 Ave neighs/atom = 82.750000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.91569581714, Press = 0.730083454227343 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13098.714 -13098.714 -13259.846 -13259.846 311.72132 311.72132 67727.887 67727.887 -374.06919 -374.06919 81000 -13101.471 -13101.471 -13261.799 -13261.799 310.16552 310.16552 67597.292 67597.292 862.6301 862.6301 Loop time of 78.2468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.735 hours/ns, 12.780 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.014 | 78.014 | 78.014 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036426 | 0.036426 | 0.036426 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.17868 | 0.17868 | 0.17868 | 0.0 | 0.23 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331052.0 ave 331052 max 331052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331052 Ave neighs/atom = 82.763000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.936824030872, Press = -0.101972870657889 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13101.471 -13101.471 -13261.799 -13261.799 310.16552 310.16552 67597.292 67597.292 862.6301 862.6301 82000 -13096.488 -13096.488 -13256.048 -13256.048 308.68025 308.68025 67716.835 67716.835 49.92249 49.92249 Loop time of 79.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.980 hours/ns, 12.638 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 | 78.853 | 78.853 | 78.853 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037257 | 0.037257 | 0.037257 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.21831 | 0.21831 | 0.21831 | 0.0 | 0.28 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331544.0 ave 331544 max 331544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331544 Ave neighs/atom = 82.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937800456612, Press = -0.263182404040174 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13096.488 -13096.488 -13256.048 -13256.048 308.68025 308.68025 67716.835 67716.835 49.92249 49.92249 83000 -13094.842 -13094.842 -13258.934 -13258.934 317.44752 317.44752 67679.548 67679.548 307.4652 307.4652 Loop time of 80.3322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.076 ns/day, 22.314 hours/ns, 12.448 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.977 | 79.977 | 79.977 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037331 | 0.037331 | 0.037331 | 0.0 | 0.05 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.27934 | 0.27934 | 0.27934 | 0.0 | 0.35 Other | | 0.03814 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331078.0 ave 331078 max 331078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331078 Ave neighs/atom = 82.769500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943270439785, Press = 0.326187596517638 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13094.842 -13094.842 -13258.934 -13258.934 317.44752 317.44752 67679.548 67679.548 307.4652 307.4652 84000 -13098.584 -13098.584 -13261.771 -13261.771 315.69572 315.69572 67674.858 67674.858 102.62505 102.62505 Loop time of 78.2906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.747 hours/ns, 12.773 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.026 | 78.026 | 78.026 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036907 | 0.036907 | 0.036907 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.20956 | 0.20956 | 0.20956 | 0.0 | 0.27 Other | | 0.01804 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331328.0 ave 331328 max 331328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331328 Ave neighs/atom = 82.832000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.973930386381, Press = -0.228120390726279 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13098.584 -13098.584 -13261.771 -13261.771 315.69572 315.69572 67674.858 67674.858 102.62505 102.62505 85000 -13098.547 -13098.547 -13258.67 -13258.67 309.76972 309.76972 67771.066 67771.066 -738.91647 -738.91647 Loop time of 80.6382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.399 hours/ns, 12.401 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.339 | 80.339 | 80.339 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0 Comm | 0.097868 | 0.097868 | 0.097868 | 0.0 | 0.12 Output | 5.41e-05 | 5.41e-05 | 5.41e-05 | 0.0 | 0.00 Modify | 0.2998 | 0.2998 | 0.2998 | 0.0 | 0.38 Other | | 0.01768 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330680.0 ave 330680 max 330680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330680 Ave neighs/atom = 82.670000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36516884775, Press = 0.137157092779231 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13083.156 -13083.156 -13250.87 -13250.87 324.45493 324.45493 67722.212 67722.212 537.21042 537.21042 86000 -13073.396 -13073.396 -13248.162 -13248.162 338.09611 338.09611 67826.286 67826.286 -299.395 -299.395 Loop time of 74.4468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.680 hours/ns, 13.432 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.134 | 74.134 | 74.134 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036673 | 0.036673 | 0.036673 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.23823 | 0.23823 | 0.23823 | 0.0 | 0.32 Other | | 0.03769 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331106.0 ave 331106 max 331106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331106 Ave neighs/atom = 82.776500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34299698137, Press = -0.251535369176497 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13073.396 -13073.396 -13248.162 -13248.162 338.09611 338.09611 67826.286 67826.286 -299.395 -299.395 87000 -13075.74 -13075.74 -13247.084 -13247.084 331.47712 331.47712 67778.073 67778.073 313.49442 313.49442 Loop time of 67.7158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.810 hours/ns, 14.768 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.403 | 67.403 | 67.403 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036512 | 0.036512 | 0.036512 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.25884 | 0.25884 | 0.25884 | 0.0 | 0.38 Other | | 0.01782 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330678.0 ave 330678 max 330678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330678 Ave neighs/atom = 82.669500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346197864896, Press = 0.43141416206655 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13075.74 -13075.74 -13247.084 -13247.084 331.47712 331.47712 67778.073 67778.073 313.49442 313.49442 88000 -13072.136 -13072.136 -13248.43 -13248.43 341.05262 341.05262 67825.212 67825.212 -286.40253 -286.40253 Loop time of 65.3492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.153 hours/ns, 15.302 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.094 | 65.094 | 65.094 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036705 | 0.036705 | 0.036705 | 0.0 | 0.06 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.20038 | 0.20038 | 0.20038 | 0.0 | 0.31 Other | | 0.01778 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330940.0 ave 330940 max 330940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330940 Ave neighs/atom = 82.735000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343326379933, Press = -0.253747129017656 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13072.136 -13072.136 -13248.43 -13248.43 341.05262 341.05262 67825.212 67825.212 -286.40253 -286.40253 89000 -13079.317 -13079.317 -13250.767 -13250.767 331.68315 331.68315 67774.278 67774.278 1.4950946 1.4950946 Loop time of 67.5313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.759 hours/ns, 14.808 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.256 | 67.256 | 67.256 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057048 | 0.057048 | 0.057048 | 0.0 | 0.08 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.20024 | 0.20024 | 0.20024 | 0.0 | 0.30 Other | | 0.01773 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330858.0 ave 330858 max 330858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330858 Ave neighs/atom = 82.714500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34820463586, Press = 0.307429876099278 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13079.317 -13079.317 -13250.767 -13250.767 331.68315 331.68315 67774.278 67774.278 1.4950946 1.4950946 90000 -13075.383 -13075.383 -13246.449 -13246.449 330.93927 330.93927 67834.086 67834.086 -289.41727 -289.41727 Loop time of 66.25 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.403 hours/ns, 15.094 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.006 | 66.006 | 66.006 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036762 | 0.036762 | 0.036762 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.15987 | 0.15987 | 0.15987 | 0.0 | 0.24 Other | | 0.04782 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330966.0 ave 330966 max 330966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330966 Ave neighs/atom = 82.741500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349115138329, Press = -0.494809066810945 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13075.383 -13075.383 -13246.449 -13246.449 330.93927 330.93927 67834.086 67834.086 -289.41727 -289.41727 91000 -13078.413 -13078.413 -13250.562 -13250.562 333.03353 333.03353 67666.296 67666.296 1206.0517 1206.0517 Loop time of 68.5901 on 1 procs for 1000 steps with 4000 atoms Performance: 1.260 ns/day, 19.053 hours/ns, 14.579 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.306 | 68.306 | 68.306 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066921 | 0.066921 | 0.066921 | 0.0 | 0.10 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.19911 | 0.19911 | 0.19911 | 0.0 | 0.29 Other | | 0.01781 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330774.0 ave 330774 max 330774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330774 Ave neighs/atom = 82.693500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353880815094, Press = 0.677584215301368 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13078.413 -13078.413 -13250.562 -13250.562 333.03353 333.03353 67666.296 67666.296 1206.0517 1206.0517 92000 -13077.844 -13077.844 -13249.684 -13249.684 332.43546 332.43546 67863.963 67863.963 -880.01116 -880.01116 Loop time of 68.916 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.143 hours/ns, 14.510 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 | 68.573 | 68.573 | 68.573 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057229 | 0.057229 | 0.057229 | 0.0 | 0.08 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.26831 | 0.26831 | 0.26831 | 0.0 | 0.39 Other | | 0.01787 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331198.0 ave 331198 max 331198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331198 Ave neighs/atom = 82.799500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345746488165, Press = -0.259638980114041 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13077.844 -13077.844 -13249.684 -13249.684 332.43546 332.43546 67863.963 67863.963 -880.01116 -880.01116 93000 -13082.909 -13082.909 -13253.575 -13253.575 330.16441 330.16441 67732.662 67732.662 219.55677 219.55677 Loop time of 67.0217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.617 hours/ns, 14.921 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.764 | 66.764 | 66.764 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037464 | 0.037464 | 0.037464 | 0.0 | 0.06 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.19991 | 0.19991 | 0.19991 | 0.0 | 0.30 Other | | 0.01999 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 330664.0 ave 330664 max 330664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330664 Ave neighs/atom = 82.666000 Neighbor list builds = 0 Dangerous builds = 0 67792.5726869572 LAMMPS calculation completed