LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.567 3.567 3.567 Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.00078702 secs Reading potential file ./SM_264944083668_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_264944083668_000-files/b'SiC.meam' with DATE: 2007-06-11 Initial system volume: 45384.6853267038 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.34 | 39.34 | 39.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 45384.685 45384.685 8106.795 8106.795 1000 -58227.177 -58227.177 -58583.255 -58583.255 344.38461 344.38461 45881.03 45881.03 -3473.4261 -3473.4261 Loop time of 242.935 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.482 hours/ns, 4.116 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.65 | 241.65 | 241.65 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26797 | 0.26797 | 0.26797 | 0.0 | 0.11 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.90966 | 0.90966 | 0.90966 | 0.0 | 0.37 Other | | 0.1062 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 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) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58227.177 -58227.177 -58583.255 -58583.255 344.38461 344.38461 45881.03 45881.03 -3473.4261 -3473.4261 2000 -58264.027 -58264.027 -58591.576 -58591.576 316.79381 316.79381 45811.25 45811.25 1531.2608 1531.2608 Loop time of 243.982 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.773 hours/ns, 4.099 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.71 | 242.71 | 242.71 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24871 | 0.24871 | 0.24871 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.9021 | 0.9021 | 0.9021 | 0.0 | 0.37 Other | | 0.1163 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 mi 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 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) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58389.716 -58389.716 -58653.939 -58653.939 255.54619 255.54619 45734.488 45734.488 1482.077 1482.077 3000 -58377.31 -58377.31 -58671.663 -58671.663 284.68714 284.68714 45749.947 45749.947 -736.35836 -736.35836 Loop time of 224.942 on 1 procs for 1000 steps with 8000 atoms Performance: 0.384 ns/day, 62.484 hours/ns, 4.446 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.6 | 223.6 | 223.6 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1915 | 0.1915 | 0.1915 | 0.0 | 0.09 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.97461 | 0.97461 | 0.97461 | 0.0 | 0.43 Other | | 0.1766 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 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) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58377.31 -58377.31 -58671.663 -58671.663 284.68714 284.68714 45749.947 45749.947 -736.35836 -736.35836 4000 -58380.159 -58380.159 -58668.005 -58668.005 278.3944 278.3944 45752.565 45752.565 -786.48632 -786.48632 Loop time of 224.735 on 1 procs for 1000 steps with 8000 atoms Performance: 0.384 ns/day, 62.426 hours/ns, 4.450 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 223.35 | 223.35 | 223.35 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29192 | 0.29192 | 0.29192 | 0.0 | 0.13 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.93848 | 0.93848 | 0.93848 | 0.0 | 0.42 Other | | 0.1564 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 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) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58380.159 -58380.159 -58668.005 -58668.005 278.3944 278.3944 45752.565 45752.565 -786.48632 -786.48632 5000 -5838490.072 -58590.072 326.33637 326.33637 45831.305 45831.305 16.931689 16.931689 5000 -58256.451 -58256.451 -58593.249 -58593.249 325.73861 325.73861 45813.72 45813.72 1407.4039 1407.4039 Loop time of 242.867 on 1 procs for 1000 steps with 8000 atoms Performance: 0.356 ns/day, 67.463 hours/ns, 4.117 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.52 | 241.52 | 241.52 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2712 | 0.2712 | 0.2712 | 0.0 | 0.11 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.89417 | 0.89417 | 0.89417 | 0.0 | 0.37 Other | | 0.177 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631993 ave 631993 max 631993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906692154308, Press = 231.815744791864 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58256.451 -58256.451 -58593.249 -58593.249 325.73861 325.73861 45813.72 45813.72 1407.4039 1407.4039 6000 -58246.957 -58246.957 -58597.419 -58597.419 338.95395 338.95395 45861.606 45861.606 -3129.3491 -3129.3491 Loop time of 235.157 on 1 procs for 1000 steps with 8000 atoms Performance: 0.367 ns/day, 65.321 hours/ns, 4.252 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.89 | 233.89 | 233.89 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23121 | 0.23121 | 0.23121 | 0.0 | 0.10 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.93095 | 0.93095 | 0.93095 | 0.0 | 0.40 Other | | 0.1064 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631991 ave 631991 max 631991 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263982 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742187974178, Press = -25.6253067872996 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58246.957 -58246.957 -58597.419 -58597.419 338.95395 338.95395 45861.606 45861.606 -3129.3491 -3129.3491 7000 -58259.227 -58259.227 -58604.625 -58604.625 334.05617 334.05617 45772.999 45772.999 4545.5812 4545.5812 Loop time of 238.563 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.268 hours/ns, 4.192 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.11 | 237.11 | 237.11 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.291 | 0.291 | 0.291 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 1.0614 | 1.0614 | 1.0614 | 0.0 | 0.44 Other | | 0.09626 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631994 ave 631994 max 631994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263988 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.998318477967, Press = -9.40553964283819 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58259.227 -58259.227 -58604.625 -58604.625 334.05617 334.05617 45772.999 45772.999 4545.5812 4545.5812 8000 -58247.425 -58247.425 -58594.288 -58594.288 335.47335 335.47335 45859.734 45859.734 -2759.6506 -2759.6506 Loop time of 231.921 on 1 procs for 1000 steps with 8000 atoms Performance: 0.373 ns/day, 64.422 hours/ns, 4.312 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.52 | 230.52 | 230.52 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21151 | 0.21151 | 0.21151 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0526 | 1.0526 | 1.0526 | 0.0 | 0.45 Other | | 0.1365 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086196815043, Press = 19.029133029096 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58247.425 -58247.425 -58594.288 -58594.288 335.47335 335.47335 45859.734 45859.734 -2759.6506 -2759.6506 9000 -58255.901 -58255.901 -58599.202 -58599.202 332.02736 332.02736 45817.556 45817.556 688.81823 688.81823 Loop time of 235.284 on 1 procs for 1000 steps with 8000 atoms Performance: 0.367 ns/day, 65.357 hours/ns, 4.250 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.89 | 233.89 | 233.89 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27113 | 0.27113 | 0.27113 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 1.024 | 1.024 | 1.024 | 0.0 | 0.44 Other | | 0.09663 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631994 ave 631994 max 631994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263988 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004540386315, Press = -9.49990124878691 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58255.901 -58255.901 -58599.202 -58599.202 332.02736 332.02736 45817.556 45817.556 688.81823 688.81823 10000 -58254.161 -58254.161 -58595.688 -58595.688 330.31215 330.31215 45823.534 45823.534 393.81943 393.81943 Loop time of 235.649 on 1 procs for 1000 steps with 8000 atoms Performance: 0.367 ns/day, 65.458 hours/ns, 4.244 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.13 | 234.13 | 234.13 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31098 | 0.31098 | 0.31098 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.0703 | 1.0703 | 1.0703 | 0.0 | 0.45 Other | | 0.1371 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631993 ave 631993 max 631993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.125261763186, Press = 7.28237437206751 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58254.161 -58254.161 -58595.688 -58595.688 330.31215 330.31215 45823.534 45823.534 393.81943 393.81943 11000 -58245.319 -58245.319 -58599.486 -58599.486 342.53657 342.53657 45842.088 45842.088 -1363.8145 -1363.8145 Loop time of 236.523 on 1 procs for 1000 steps with 8000 atoms Performance: 0.365 ns/day, 65.701 hours/ns, 4.228 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.08 | 235.08 | 235.08 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26114 | 0.26114 | 0.26114 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.015 | 1.015 | 1.015 | 0.0 | 0.43 Other | | 0.167 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631991 ave 631991 max 631991 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263982 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.179639406951, Press = -5.74718737620732 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58245.319 -58245.319 -58599.486 -58599.486 342.53657 342.53657 45842.088 45842.088 -1363.8145 -1363.8145 12000 -58254.329 -58254.329 -58598.755 -58598.755 333.11692 333.11692 45788.487 45788.487 3628.6802 3628.6802 Loop time of 219.487 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.969 hours/ns, 4.556 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.11 | 218.11 | 218.11 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18075 | 0.18075 | 0.18075 | 0.0 | 0.08 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 1.107 | 1.107 | 1.107 | 0.0 | 0.50 Other | | 0.0937 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355056131192, Press = 8.61909800028337 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58254.329 -58254.329 -58598.755 -58598.755 333.11692 333.11692 45788.487 45788.487 3628.6802 3628.6802 13000 -58242.918 -58242.918 -58588.322 -58588.322 334.06183 334.06183 45887.946 45887.946 -4902.0741 -4902.0741 Loop time of 218.515 on 1 procs for 1000 steps with 8000 atoms Performance: 0.395 ns/day, 60.699 hours/ns, 4.576 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.45 | 217.45 | 217.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17486 | 0.17486 | 0.17486 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79222 | 0.79222 | 0.79222 | 0.0 | 0.36 Other | | 0.09647 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42360698217, Press = -0.17470167047831 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58242.918 -58242.918 -58588.322 -58588.322 334.06183 334.06183 45887.946 45887.946 -4902.0741 -4902.0741 14000 -58253.643 -58253.643 -58595.353 -58595.353 330.48933 330.48933 45798.925 45798.925 2775.1904 2775.1904 Loop time of 218.337 on 1 procs for 1000 steps with 8000 atoms Performance: 0.396 ns/day, 60.649 hours/ns, 4.580 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.01 | 217.01 | 217.01 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13 | 0.13 | 0.13 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.1042 | 1.1042 | 1.1042 | 0.0 | 0.51 Other | | 0.09671 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530047379615, Press = -3.53676177578 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58253.643 -58253.643 -58595.353 -58595.353 330.48933 330.48933 45798.925 45798.925 2775.1904 2775.1904 15000 -58250.38 -58250.38 -58592.688 -58592.688 331.06713 331.06713 45842.585 45842.585 -1081.0473 -1081.0473 Loop time of 213.252 on 1 procs for 1000 steps with 8000 atoms Performance: 0.405 ns/day, 59.237 hours/ns, 4.689 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.21 | 212.21 | 212.21 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20032 | 0.20032 | 0.20032 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.80045 | 0.80045 | 0.80045 | 0.0 | 0.38 Other | | 0.04637 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.49629355707, Press = 3.87407391995711 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58250.38 -58250.38 -58592.688 -58592.688 331.06713 331.06713 45842.585 45842.585 -1081.0473 -1081.0473 16000 -58261.238 -58261.238 -58602.3 -58602.3 329.86336 329.86336 45817.085 45817.085 359.58898 359.58898 Loop time of 218.907 on 1 procs for 1000 steps with 8000 atoms Performance: 0.395 ns/day, 60.807 hours/ns, 4.568 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.78 | 217.78 | 217.78 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21057 | 0.21057 | 0.21057 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.80182 | 0.80182 | 0.80182 | 0.0 | 0.37 Other | | 0.1162 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373044799898, Press = -5.09591830960178 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58261.238 -58261.238 -58602.3 -58602.3 329.86336 329.86336 45817.085 45817.085 359.58898 359.58898 17000 -58253.891 -58253.891 -58601.556 -58601.556 336.24856 336.24856 45820.044 45820.044 390.68546 390.68546 Loop time of 220.419 on 1 procs for 1000 steps with 8000 atoms Performance: 0.392 ns/day, 61.227 hours/ns, 4.537 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.06 | 219.06 | 219.06 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20934 | 0.20934 | 0.20934 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0098 | 1.0098 | 1.0098 | 0.0 | 0.46 Other | | 0.1363 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340839901302, Press = 5.23715647144055 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58253.891 -58253.891 -58601.556 -58601.556 336.24856 336.24856 45820.044 45820.044 390.68546 390.68546 18000 -58257.674 -58257.674 -58600.224 -58600.224 331.30103 331.30103 45845.169 45845.169 -1995.3504 -1995.3504 Loop time of 218.624 on 1 procs for 1000 steps with 8000 atoms Performance: 0.395 ns/day, 60.729 hours/ns, 4.574 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.29 | 217.29 | 217.29 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23233 | 0.23233 | 0.23233 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0012 | 1.0012 | 1.0012 | 0.0 | 0.46 Other | | 0.09688 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.293710275347, Press = -3.90064395998712 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58257.674 -58257.674 -58600.224 -58600.224 331.30103 331.30103 45845.169 45845.169 -1995.3504 -1995.3504 19000 -58246.466 -58246.466 -58596.144 -58596.144 338.19489 338.19489 45800.933 45800.933 2768.7647 2768.7647 Loop time of 220.129 on 1 procs for 1000 steps with 8000 atoms Performance: 0.392 ns/day, 61.147 hours/ns, 4.543 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.72 | 218.72 | 218.72 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11571 | 0.11571 | 0.11571 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.1387 | 1.1387 | 1.1387 | 0.0 | 0.52 Other | | 0.1569 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.327043661864, Press = 2.63995207626728 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58246.466 -58246.466 -58596.144 -58596.144 338.19489 338.19489 45800.933 45800.933 2768.7647 2768.7647 20000 -58256.332 -58256.332 -58601.637 -58601.637 333.96641 333.96641 45856.696 45856.696 -3220.3072 -3220.3072 Loop time of 219.512 on 1 procs for 1000 steps with 8000 atoms Performance: 0.394 ns/day, 60.976 hours/ns, 4.556 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.36 | 218.36 | 218.36 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23645 | 0.23645 | 0.23645 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.78234 | 0.78234 | 0.78234 | 0.0 | 0.36 Other | | 0.1361 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36306747095, Press = 0.324239907103704 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58256.332 -58256.332 -58601.637 -58601.637 333.96641 333.96641 45856.696 45856.696 -3220.3072 -3220.3072 21000 -58248.457 -58248.457 -58597.688 -58597.688 337.76345 337.76345 45806.54 45806.54 2019.117 2019.117 Loop time of 219.688 on 1 procs for 1000 steps with 8000 atoms Performance: 0.393 ns/day, 61.024 hours/ns, 4.552 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 218.56 | 218.56 | 218.56 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19034 | 0.19034 | 0.19034 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.80041 | 0.80041 | 0.80041 | 0.0 | 0.36 Other | | 0.1367 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631otal # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.148534603843, Press = -2.27487592396673 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58335.466 -58335.466 -58638.775 -58638.775 293.3497 293.3497 45764.948 45764.948 1081.5351 1081.5351 22000 -58338.967 -58338.967 -58639.871 -58639.871 291.02324 291.02324 45780.355 45780.355 -518.55309 -518.55309 Loop time of 212.222 on 1 procs for 1000 steps with 8000 atoms Performance: 0.407 ns/day, 58.951 hours/ns, 4.712 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.22 | 211.22 | 211.22 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14961 | 0.14961 | 0.14961 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.77709 | 0.77709 | 0.77709 | 0.0 | 0.37 Other | | 0.07619 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.134022002947, Press = -3.46726230438464 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58338.967 -58338.967 -58639.871 -58639.871 291.02324 291.02324 45780.355 45780.355 -518.55309 -518.55309 23000 -58332.193 -58332.193 -58640.24 -58640.24 297.93114 297.93114 45828.399 45828.399 -5137.7772 -5137.7772 Loop time of 204.346 on 1 procs for 1000 steps with 8000 atoms Performance: 0.423 ns/day, 56.763 hours/ns, 4.894 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.11 | 203.11 | 203.11 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20942 | 0.20942 | 0.20942 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.90995 | 0.90995 | 0.90995 | 0.0 | 0.45 Other | | 0.1159 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.166069765066, Press = -2.76557502564405 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58332.193 -58332.193 -58640.24 -58640.24 297.93114 297.93114 45828.399 45828.399 -5137.7772 -5137.7772 24000 -58338.193 -58338.193 -58642.021 -58642.021 293.85101 293.85101 45805.713 332.08516 45831.294 45831.294 -56.854495 -56.854495 24000 -58250.151 -58250.151 -58596.872 -58596.872 335.3353 335.3353 45820.105 45820.105 760.14003 760.14003 Loop time of 199.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.432 ns/day, 55.494 hours/ns, 5.006 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.75 | 198.75 | 198.75 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23253 | 0.23253 | 0.23253 | 0.0 | 0.12 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.76016 | 0.76016 | 0.76016 | 0.0 | 0.38 Other | | 0.03615 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474822943816, Press = 1.84539568884182 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58250.151 -58250.151 -58596.872 -58596.872 335.3353 335.3353 45820.105 45820.105 760.14003 760.14003 25000 -58254.547 -58254.547 -58595.992 -58595.992 330.23242 330.23242 45836.339 45836.339 -824.82181 -824.82181 Loop time of 193.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.447 ns/day, 53.743 hours/ns, 5.169 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.57 | 192.57 | 192.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18977 | 0.18977 | 0.18977 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.65811 | 0.65811 | 0.65811 | 0.0 | 0.34 Other | | 0.05554 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631990 ave 631990 max 631990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263980 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.532808761879, Press = -0.63540746324172 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58254.547 -58254.547 -58595.992 -58595.992 330.23242 330.23242 45836.339 45836.339 -824.82181 -824.82181 26000 -58249.825 -58249.825 -58595.422 -58595.422 334.24885 334.24885 45813.361 45813.361 1510.8994 1510.8994 Loop time of 186.139 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.705 hours/ns, 5.372 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.18 | 185.18 | 185.18 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15923 | 0.15923 | 0.15923 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.69813 | 0.69813 | 0.69813 | 0.0 | 0.38 Other | | 0.09776 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631993 ave 631993 max 631993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.490025423371, Press = -0.432905382206393 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58249.825 -58249.825 -58595.422 -58595.422 334.24885 334.24885 45813.361 45813.361 1510.8994 1510.8994 27000 -58258.054 -58258.054 -58598.676 -58598.676 329.4365 329.4365 45850.888 45850.888 -2454.7434 -2454.7434 Loop time of 184.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.469 ns/day, 51.131 hours/ns, 5.433 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 182.95 | 182.95 | 182.95 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.08 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.84061 | 0.84061 | 0.84061 | 0.0 | 0.46 Other | | 0.1262 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437015036688, Press = 2.59046579476048 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58258.054 -58258.054 -58598.676 -58598.676 329.4365 329.4365 45850.888 45850.888 -2454.7434 -2454.7434 28000 -58244.036 -58244.036 -58594.65 -58594.65 339.1004 339.1004 45820.667 45820.667 1113.79 1113.79 Loop time of 171.178 on 1 procs for 1000 steps with 8000 atoms Performance: 0.505 ns/day, 47.549 hours/ns, 5.842 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.39 | 170.39 | 170.39 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.06 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.62058 | 0.62058 | 0.62058 | 0.0 | 0.36 Other | | 0.0558 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631993 ave 631993 max 631993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457749382365, Press = -4.12075760727183 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58244.036 -58244.036 -58594.65 -58594.65 339.1004 339.1004 45820.667 45820.667 1113.79 1113.79 29000 -58256.209 -58256.209 -58595.737 -58595.737 328.379 328.379 45818.41 45818.41 956.72386 956.72386 Loop time of 180.445 on 1 procs for 1000 steps with 8000 atoms Performance: 0.479 ns/day, 50.124 hours/ns, 5.542 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.54 | 179.54 | 179.54 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13211 | 0.13211 | 0.13211 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.73273 | 0.73273 | 0.73273 | 0.0 | 0.41 Other | | 0.03741 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.494049061272, Press = 2.9497795430627 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58256.209 -58256.209 -58595.737 -58595.737 328.379 328.379 45818.41 45818.41 956.72386 956.72386 30000 -58243.555 -58243.555 -58587.794 -58587.794 332.93513 332.93513 45842.715 45842.715 -600.71548 -600.71548 Loop time of 210.179 on 1 procs for 1000 steps with 8000 atoms Performance: 0.411 ns/day, 58.383 hours/ns, 4.758 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.18 | 209.18 | 209.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1391 | 0.1391 | 0.1391 | 0.0 | 0.07 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.79605 | 0.79605 | 0.79605 | 0.0 | 0.38 Other | | 0.06003 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493928708819, Press = -1.23012914723464 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58243.555 -58243.555 -58587.794 -58587.794 332.93513 332.93513 45842.715 45842.715 -600.71548 -600.71548 31000 -58254.998 -58254.998 -58596.767 -58596.767 330.54686 330.54686 45818.295 45818.295 870.93406 870.93406 Loop time of 212.331 on 1 procs for 1000 steps with 8000 atoms Performance: 0.407 ns/day, 58.981 hours/ns, 4.710 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.25 | 211.25 | 211.25 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21996 | 0.21996 | 0.21996 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.76739 | 0.76739 | 0.76739 | 0.0 | 0.36 Other | | 0.09003 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.530509582773, Press = -0.0401533631674046 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58254.998 -58254.998 -58596.767 -58596.767 330.54686 330.54686 45818.295 45818.295 870.93406 870.93406 32000 -58249.36 -58249.36 -58592.365 -58592.365 331.74091 331.74091 45832.046 45832.046 -64.262835 -64.262835 Loop time of 213.094 on 1 procs for 1000 steps with 8000 atoms Performance: 0.405 ns/day, 59.193 hours/ns, 4.693 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.98 | 211.98 | 211.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22869 | 0.22869 | 0.22869 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.76495 | 0.76495 | 0.76495 | 0.0 | 0.36 Other | | 0.1197 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.552083484494, Press = -0.0959743147916774 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58249.36 -58249.36 -58592.365 -58592.365 331.74091 331.74091 45832.046 45832.046 -64.262835 -64.262835 33000 -58257.763 -58257.763 -58599.659 -58599.659 330.66914 330.66914 45823.499 45823.499 119.09628 119.09628 Loop time of 208.122 on 1 procs for 1000 steps with 8000 atoms Performance: 0.415 ns/day, 57.812 hours/ns, 4.805 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.14 | 207.14 | 207.14 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21893 | 0.21893 | 0.21893 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.6993 | 0.6993 | 0.6993 | 0.0 | 0.34 Other | | 0.05972 | 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.160955863558, Press = 0.940015308624699 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58426.123 -58426.123 -58685.999 -58685.999 251.34322 251.34322 45742.589 45742.589 -2280.2585 -2280.2585 34000 -58429.358 -58429.358 -58688.454 -58688.454 250.58808 250.58808 45720.037 45720.037 -321.87036 -321.87036 Loop time of 203.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.424 ns/day, 56.622 hours/ns, 4.906 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.83 | 202.83 | 202.83 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2457 | 0.2457 | 0.2457 | 0.0 | 0.12 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.66685 | 0.66685 | 0.66685 | 0.0 | 0.33 Other | | 0.09969 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.159864150137, Press = -4.3019396204814 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58429.358 -58429.358 -58688.454 -58688.454 250.58808 250.58808 45720.037 45720.037 -321.87036 -321.87036 35000 -58422.333 -58422.333 -58684.561 -58684.561 253.61781 253.61781 45703.433 45703.433 1655.28 1655.28 Loop time of 199.172 on 1 procs for 1000 steps with 8000 atoms Performance: 0.434 ns/day, 55.325 hours/ns, 5.021 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.18 | 198.18 | 198.18 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17891 | 0.17891 | 0.17891 | 0.0 | 0.09 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.75659 | 0.75659 | 0.75659 | 0.0 | 0.38 Other | | 0.05978 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.121332473404, Press = 0.434919632701099 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58422.333 -58422.333 -58684.561 -58684.561 253.61781 253.61781 45703.433 45703.433 1655.28 1655.28 36000 -59.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58253.631 -58253.631 -58598.846 -58598.846 333.87902 333.87902 45832.055 45832.055 -562.44853 -562.44853 36000 -58250.051 -58250.051 -58592.794 -58592.794 331.48798 331.48798 45814.473 45814.473 1561.3204 1561.3204 Loop time of 190.415 on 1 procs for 1000 steps with 8000 atoms Performance: 0.454 ns/day, 52.893 hours/ns, 5.252 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.4 | 189.4 | 189.4 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22013 | 0.22013 | 0.22013 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.69702 | 0.69702 | 0.69702 | 0.0 | 0.37 Other | | 0.09957 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631993 ave 631993 max 631993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.39391463517, Press = 0.517625169539807 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58250.051 -58250.051 -58592.794 -58592.794 331.48798 331.48798 45814.473 45814.473 1561.3204 1561.3204 37000 -58257.97 -58257.97 -58600.126 -58600.126 330.92076 330.92076 45850.001 45850.001 -2493.6155 -2493.6155 Loop time of 187.044 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.957 hours/ns, 5.346 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.14 | 186.14 | 186.14 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 0.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.68445 | 0.68445 | 0.68445 | 0.0 | 0.37 Other | | 0.07973 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355514986935, Press = -1.05538750921421 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58257.97 -58257.97 -58600.126 -58600.126 330.92076 330.92076 45850.001 45850.001 -2493.6155 -2493.6155 38000 -58248.245 -58248.245 -58592.488 -58592.488 332.93816 332.93816 45796.023 45796.023 3508.3276 3508.3276 Loop time of 188.413 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.337 hours/ns, 5.308 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.34 | 187.34 | 187.34 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20964 | 0.20964 | 0.20964 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.78376 | 0.78376 | 0.78376 | 0.0 | 0.42 Other | | 0.08051 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344973929431, Press = -0.991716894021144 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58248.245 -58248.245 -58592.488 -58592.488 332.93816 332.93816 45796.023 45796.023 3508.3276 3508.3276 39000 -58254.029 -58254.029 -58595.915 -58595.915 330.66022 330.66022 45859.778 45859.778 -3038.7745 -3038.7745 Loop time of 188.421 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.339 hours/ns, 5.307 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.48 | 187.48 | 187.48 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.08 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.6577 | 0.6577 | 0.6577 | 0.0 | 0.35 Other | | 0.1205 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345024748245, Press = 1.30875874395533 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58254.029 -58254.029 -58595.915 -58595.915 330.66022 330.66022 45859.778 45859.778 -3038.7745 -3038.7745 40000 -58251.122 -58251.122 -58597.231 -58597.231 334.74413 334.74413 45820.125 45820.125 855.97114 855.97114 Loop time of 179.573 on 1 procs for 1000 steps with 8000 atoms Performance: 0.481 ns/day, 49.881 hours/ns, 5.569 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 | 178.68 | 178.68 | 178.68 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.66478 | 0.66478 | 0.66478 | 0.0 | 0.37 Other | | 0.09033 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogrstyle : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58427.373 -58427.373 -58686.574 -58686.574 250.68938 250.68938 45677.766 45677.766 3937.0778 3937.0778 41000 -58421.864 -58421.864 -58681.723 -58681.723 251.32612 251.32612 45737.898 45737.898 -1407.3357 -1407.3357 Loop time of 175.444 on 1 procs for 1000 steps with 8000 atoms Performance: 0.492 ns/day, 48.734 hours/ns, 5.700 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.62 | 174.62 | 174.62 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22925 | 0.22925 | 0.22925 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51717 | 0.51717 | 0.51717 | 0.0 | 0.29 Other | | 0.08067 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15675152455, Press = 0.627663048453849 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58421.864 -58421.864 -58681.723 -58681.723 251.32612 251.32612 45737.898 45737.898 -1407.3357 -1407.3357 42000 -58424.005 -58424.005 -58681.772 -58681.772 249.30233 249.30233 45723.114 45723.114 -91.422508 -91.422508 Loop time of 152.016 on 1 procs for 1000 steps with 8000 atoms Performance: 0.568 ns/day, 42.227 hours/ns, 6.578 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.16 | 151.16 | 151.16 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1736 | 0.1736 | 0.1736 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.59882 | 0.59882 | 0.59882 | 0.0 | 0.39 Other | | 0.08036 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.127716222494, Press = -1.72870787081744 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58424.005 -58424.005 -58681.772 -58681.772 249.30233 249.30233 45723.114 45723.114 -91.422508 -91.422508 43000 -58421.464 -58421.464 -58683.045 -58683.045 252.99127 252.99127 45705.736 45705.736 1516.7134 1516.7134 Loop time of 150.643 on 1 procs for 1000 steps with 8000 atoms Performance: 0.574 ns/day, 41.845 hours/ns, 6.638 timesteps/s 56.3% CPU use with 1 MPI2 -667.25087 -667.25087 43000 -58251.995 -58251.995 -58587.775 -58587.775 324.75393 324.75393 45815.726 45815.726 1807.4443 1807.4443 Loop time of 149.614 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.559 hours/ns, 6.684 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.81 | 148.81 | 148.81 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11285 | 0.11285 | 0.11285 | 0.0 | 0.08 Output | 0.020083 | 0.020083 | 0.020083 | 0.0 | 0.01 Modify | 0.58895 | 0.58895 | 0.58895 | 0.0 | 0.39 Other | | 0.08176 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382818765506, Press = -0.226135794634569 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58251.995 -58251.995 -58587.775 -58587.775 324.75393 324.75393 45815.726 45815.726 1807.4443 1807.4443 44000 -58248.77 -58248.77 -58590.504 -58590.504 330.51249 330.51249 45865.554 45865.554 -3014.3085 -3014.3085 Loop time of 144.992 on 1 procs for 1000 steps with 8000 atoms Performance: 0.596 ns/day, 40.275 hours/ns, 6.897 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.12 | 144.12 | 144.12 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14129 | 0.14129 | 0.14129 | 0.0 | 0.10 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.65092 | 0.65092 | 0.65092 | 0.0 | 0.45 Other | | 0.08129 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37896334842, Press = -0.701274659625508 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58248.77 -58248.77 -58590.504 -58590.504 330.51249 330.51249 45865.554 45865.554 -3014.3085 -3014.3085 45000 -58256.499 -58256.499 -58597.62 -58597.62 329.91962 329.91962 45787.942 45787.942 3742.2151 3742.2151 Loop time of 147.157 on 1 procs for 1000 steps with 8000 atoms Performance: 0.587 ns/day, 40.877 hours/ns, 6.795 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.28 | 146.28 | 146.28 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18321 | 0.18321 | 0.18321 | 0.0 | 0.12 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.5938 | 0.5938 | 0.5938 | 0.0 | 0.40 Other | | 0.1016 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.41330112553, Press = -1.7126921329656 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58256.499 -58256.499 -58597.62 -58597.62 329.91962 329.91962 45787.942 45787.942 3742.2151 3742.2151 46000 -58251.435 -58251.435 -58592.115 -58592.115 329.49337 329.49337 45844.958 45844.958 -1321.2597 -1321.2597 Loop time of 147.573 on 1 procs for 1000 steps with 8000 atoms Performance: 0.585 ns/day, 40.993 hours/ns, 6.776 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.85 | 146.85 | 146.85 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092356 | 0.092356 | 0.092356 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.56913 | 0.56913 | 0.56913 | 0.0 | 0.39 Other | | 0.0612 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408355650229, Press = 0.75394737470704 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58251.435 -58251.435 -58592.115 -58592.115 329.49337 329.49337 45844.958 45844.958 -1321.2597 -1321.2597 47000 -58257.197 -58257.197 -58597.587 -58597.587 329.21297 329.21297 45821.536 45821.536 492.73042 492.73042 Loop time of 140.126 on 1 procs for 1000 steps with 8000 atoms Performance: 0.617 ns/day, 38.924 hours/ns, 7.136 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.29 | 139.29 | 139.29 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24263 | 0.24263 | 0.24263 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.53104 | 0.53104 | 0.53104 | 0.0 | 0.38 Other | | 0.06157 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631993 ave 631993 max 631993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355515998421, Press = -1.77038074109364 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58257.197 -58257.197 -58597.587 -58597.587 329.21297 329.21297 45821.536 45821.536 492.73042 492.73042 48000 -58252.937 -58252.937 -58596.539 -58596.539 332.3189 332.3189 45822.836 45822.836 529.40084 529.40084 Loop time of 133.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.647 ns/day, 37.078 hours/ns, 7.492 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.65 | 132.65 | 132.65 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19406 | 0.19406 | 0.19406 | 0.0 | 0.15 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.55113 | 0.55113 | 0.55113 | 0.0 | 0.41 Other | | 0.08124 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337249588979, Press = -0.306446872202545 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58252.937 -58252.937 -58596.539 -58596.539 332.3189 332.3189 45822.836 45822.836 529.40084 529.40084 49000 -58246.771 -58246.771 -58594.743 -58594.743 336.54566 336.54566 45835.933 45835.933 -521.94749 -521.94749 Loop time of 138.509 on 1 procs for 1000 steps with 8000 atoms Performance: 0.624 ns/day, 38.475 hours/ns, 7.220 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.64 | 137.64 | 137.64 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1614 | 0.1614 | 0.1614 | 0.0 | 0.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.65159 | 0.65159 | 0.65159 | 0.0 | 0.47 Other | | 0.06113 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314266411114, Press = -1.1934030194328 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58246.771 -58246.771 -58594.743 -58594.743 336.54566 336.54566 45835.933 45835.933 -521.94749 -521.94749 50000 -58255.037 -58255.037 -58597.79 -58597.79 331.49832 331.49832 45819.782 45819.782 649.69653 649.69653 Loop time of 138.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.624 ns/day, 38.473 hours/ns, 7.220 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.77 | 137.77 | 137.77 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14755 | 0.14755 | 0.14755 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.52974 | 0.52974 | 0.52974 | 0.0 | 0.38 Other | | 0.06165 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.325937657394, Press = -0.637275773789563 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58255.037 -58255.037 -58597.79 -58597.79 331.49832 331.49832 45819.782 45819.782 649.69653 649.69653 51000 -58250.418 -58250.418 -58596.11 -58596.11 334.33981 334.33981 45837.993 45837.993 -820.3321 -820.3321 Loop time of 133.791 on 1 procs for 1000 steps with 8000 atoms Performance: 0.646 ns/day, 37.164 hours/ns, 7.474 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.14 | 133.14 | 133.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10117 | 0.10117 | 0.10117 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46947 | 0.46947 | 0.46947 | 0.0 | 0.35 Other | | 0.081 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350504010684, Press = -1.09034222014338 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58250.418 -58250.418 -58596.11 -58596.11 334.33981 334.33981 45837.993 45837.993 -820.3321 -820.3321 52000 -58255.19 -58255.19 -58600.666 -58600.666 334.13134 334.13134 45811.903 45811.903 1237.8709 1237.8709 Loop time of 132.785 on 1 procs for 1000 steps with 8000 atoms Performance: 0.651 ns/day, 36.885 hours/ns, 7.531 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.07 | 132.07 | 132.07 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.09 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.53288 | 0.53288 | 0.53288 | 0.0 | 0.40 Other | | 0.06105 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.349022072142, Press = -0.968967903776249 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58255.19 -58255.19 -58600.666 -58600.666 334.13134 334.13134 45811.903 45811.903 1237.8709 1237.8709 53000 -58250.644 -58250.644 -58598.659 -58598.659 336.58658 336.58658 45845.417 45845.417 -1742.8715 -1742.8715 Loop time of 135.119 on 1 procs for 1000 steps with 8000 atoms Performance: 0.639 ns/day, 37.533 hours/ns, 7.401 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.41 | 134.41 | 134.41 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.52049 | 0.52049 | 0.52049 | 0.0 | 0.39 Other | | 0.06164 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36659472375, Press = -0.27134753607197 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58250.644 -58250.644 -58598.659 -58598.659 336.58658 336.58658 45845.417 45845.417 -1742.8715 -1742.8715 54000 -58254.692 -58254.692 -58596.101 -58596.101 330.19803 330.19803 45817.641 45817.641 975.51152 975.51152 Loop time of 136.782 on 1 procs for 1000 steps with 8000 atoms Performance: 0.632 ns/day, 37.995 hours/ns, 7.311 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.14 | 136.14 | 136.14 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.08 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.49974 | 0.49974 | 0.49974 | 0.0 | 0.37 Other | | 0.04116 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340931310215, Press = -2.27103876559242 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58254.692 -58254.692 -58596.101 -58596.101 330.19803 330.19803 45817.641 45817.641 975.51152 975.51152 55000 -58252.175 -58252.175 -58598.277 -58598.277 334.73697 334.73697 45824.464 45824.464 298.76305 298.76305 Loop time of 129.542 on 1 procs for 1000 steps with 8000 atoms Performance: 0.667 ns/day, 35.984 hours/ns, 7.720 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.89 | 128.89 | 128.89 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14213 | 0.14213 | 0.14213 | 0.0 | 0.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41023 | 0.41023 | 0.41023 | 0.0 | 0.32 Other | | 0.1013 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.327836373799, Press = 0.517290269270404 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58252.175 -58252.175 -58598.277 -58598.277 334.73697 334.73697 45824.464 45824.464 298.76305 298.76305 56000 -58245.254 -58245.254 -58588.749 -58588.749 332.2155 332.2155 45853.546 45853.546 -1705.6727 -1705.6727 Loop time of 153.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.563 ns/day, 42.620 hours/ns, 6.518 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 | 152.65 | 152.65 | 152.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.07 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.55888 | 0.55888 | 0.55888 | 0.0 | 0.36 Other | | 0.1209 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631993 ave 631993 max 631993 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263986 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326307193241, Press = -2.51359924600298 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58245.254 -58245.254 -58588.749 -58588.749 332.2155 332.2155 45853.546 45853.546 -1705.6727 -1705.6727 57000 -58254.311 -58254.311 -58596.224 -58596.224 330.68525 330.68525 45808.303 45808.303 1927.0199 1927.0199 Loop time of 162.453 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.126 hours/ns, 6.156 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 | 161.59 | 161.59 | 161.59 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13958 | 0.13958 | 0.13958 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.64078 | 0.64078 | 0.64078 | 0.0 | 0.39 Other | | 0.07921 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631990 ave 631990 max 631990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263980 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346848784601, Press = -0.556133236695205 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58254.311 -58254.311 -58596.224 -58596.224 330.68525 330.68525 45808.303 45808.303 1927.0199 1927.0199 58000 -58242.743 -58242.743 -58592.464 -58592.464 338.23733 338.23733 45844.233 45844.233 -1020.6637 -1020.6637 Loop time of 145.518 on 1 procs for 1000 steps with 8000 atoms Performance: 0.594 ns/day, 40.422 hours/ns, 6.872 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.73 | 144.73 | 144.73 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13873 | 0.13873 | 0.13873 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.58607 | 0.58607 | 0.58607 | 0.0 | 0.40 Other | | 0.05976 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.364674299495, Press = -1.01512726258426 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58242.743 -58242.743 -58592.464 -58592.464 338.23733 338.23733 45844.233 45844.233 -1020.6637 -1020.6637 59000 -58249.277 -58249.277 -58597.238 -58597.238 336.53476 336.53476 45825.902 45825.902 233.70604 233.70604 Loop time of 129.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.668 ns/day, 35.939 hours/ns, 7.729 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.77 | 128.77 | 128.77 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.08 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.44766 | 0.44766 | 0.44766 | 0.0 | 0.35 Other | | 0.06071 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631994 ave 631994 max 631994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263988 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368578469515, Press = -1.37494291332806 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58249.277 -58249.277 -58597.238 -58597.238 336.53476 336.53476 45825.902 45825.902 233.70604 233.70604 60000 -58253.631 -58253.631 -58598.605 -58598.605 333.64626 333.64626 45832.193 45832.193 -556.57504 -556.57504 Loop time of 129.496 on 1 procs for 1000 steps with 8000 atoms Performance: 0.667 ns/day, 35.971 hours/ns, 7.722 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.73 | 128.73 | 128.73 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.5596 | 0.5596 | 0.5596 | 0.0 | 0.43 Other | | 0.08142 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361594953166, Press = -0.747396453037824 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58253.631 -58253.631 -58598.605 -58598.605 333.64626 333.64626 45832.193 45832.193 -556.57504 -556.57504 61000 -58248.31 -58248.31 -58594.472 -58594.472 334.79516 334.79516 45832.674 45832.674 -121.78218 -121.78218 Loop time of 147.329 on 1 procs for 1000 steps with 8000 atoms Performance: 0.586 ns/day, 40.925 hours/ns, 6.788 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.57 | 146.57 | 146.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16043 | 0.16043 | 0.16043 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.52427 | 0.52427 | 0.52427 | 0.0 | 0.36 Other | | 0.06924 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358000411343, Press = -2.2047165409208 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58248.31 -58248.31 -58594.472 -58594.472 334.79516 334.79516 45832.674 45832.674 -121.78218 -121.78218 62000 -58256.653 -58256.653 -58599.45 -58599.45 331.54102 331.54102 45807.229 45807.229 1726.5705 1726.5705 Loop time of 161.585 on 1 procs for 1000 steps with 8000 atoms Performance: 0.535 ns/day, 44.885 hours/ns, 6.189 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 | 160.87 | 160.87 | 160.87 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.51275 | 0.51275 | 0.51275 | 0.0 | 0.32 Other | | 0.0789 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361292876583, Press = 0.0640052045262243 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58256.653 -58256.653 -58599.45 -58599.45 331.54102 331.54102 45807.229 45807.229 1726.5705 1726.5705 63000 -58245.383 -58245.383 -58591.592 -58591.592 334.83989 334.83989 45864.052 45864.052 -2955.3329 -2955.3329 Loop time of 186.048 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.680 hours/ns, 5.375 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.11 | 185.11 | 185.11 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18985 | 0.18985 | 0.18985 | 0.0 | 0.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.64914 | 0.64914 | 0.64914 | 0.0 | 0.35 Other | | 0.09857 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.368892292092, Press = -2.19864440719858 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58245.383 -58245.383 -58591.592 -58591.592 334.83989 334.83989 45864.052 45864.052 -2955.3329 -2955.3329 64000 -58253.555 -58253.555 -58600.345 -58600.345 335.40224 335.40224 45793.323 45793.323 3064.6185 3064.6185 Loop time of 186.209 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.725 hours/ns, 5.370 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.26 | 185.26 | 185.26 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14667 | 0.14667 | 0.14667 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.70796 | 0.70796 | 0.70796 | 0.0 | 0.38 Other | | 0.09868 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391153983437, Press = -0.972352529998186 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58253.555 -58253.555 -58600.345 -58600.345 335.40224 335.40224 45793.323 45793.323 3064.6185 3064.6185 65000 -58246.915 -58246.915 -58591.306 -58591.306 333.08207 333.08207 45848.398 45848.398 -1450.9114 -1450.9114 Loop time of 166.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.519 ns/day, 46.217 hours/ns, 6.010 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.54 | 165.54 | 165.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11643 | 0.11643 | 0.11643 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6883 | 0.6883 | 0.6883 | 0.0 | 0.41 Other | | 0.0377 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388390667218, Press = -0.839357728315763 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58246.915 -58246.915 -58591.306 -58591.306 333.08207 333.08207 45848.398 45848.398 -1450.9114 -1450.9114 66000 -58256.141 -58256.141 -58600.403 -58600.403 332.9577 332.9577 45819.536 45819.536 482.63599 482.63599 Loop time of 165.989 on 1 procs for 1000 steps with 8000 atoms Performance: 0.521 ns/day, 46.108 hours/ns, 6.025 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 165.26 | 165.26 | 165.26 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13686 | 0.13686 | 0.13686 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.55135 | 0.55135 | 0.55135 | 0.0 | 0.33 Other | | 0.04065 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408609599928, Press = -1.32173503749833 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58256.141 -58256.141 -58600.403 -58600.403 332.9577 332.9577 45819.536 45819.536 482.63599 482.63599 67000 -58250.176 -58250.176 -58598.033 -58598.033 336.43456 336.43456 45829.537 45829.537 -236.34374 -236.34374 Loop time of 158.141 on 1 procs for 1000 steps with 8000 atoms Performance: 0.546 ns/day, 43.928 hours/ns, 6.323 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.24 | 157.24 | 157.24 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097781 | 0.097781 | 0.097781 | 0.0 | 0.06 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.71014 | 0.71014 | 0.71014 | 0.0 | 0.45 Other | | 0.08871 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.412534576963, Press = -0.798697375846639 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58250.176 -58250.176 -58598.033 -58598.033 336.43456 336.43456 45829.537 45829.537 -236.34374 -236.34374 68000 -58259.223 -58259.223 -58598.9 -58598.9 328.52359 328.52359 45829.825 45829.825 -467.11325 -467.11325 Loop time of 154.296 on 1 procs for 1000 steps with 8000 atoms Performance: 0.560 ns/day, 42.860 hours/ns, 6.481 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.38 | 153.38 | 153.38 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17735 | 0.17735 | 0.17735 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.60012 | 0.60012 | 0.60012 | 0.0 | 0.39 Other | | 0.1389 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.397373526002, Press = -1.68517624102874 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58259.223 -58259.223 -58598.9 -58598.9 328.52359 328.52359 45829.825 45829.825 -467.11325 -467.11325 69000 -58252.361 -58252.361 -58598.973 -58598.973 335.23059 335.23059 45795.024 45795.024 3027.0618 3027.0618 Loop time of 141.822 on 1 procs for 1000 steps with 8000 atoms Performance: 0.609 ns/day, 39.395 hours/ns, 7.051 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.01 | 141.01 | 141.01 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13882 | 0.13882 | 0.13882 | 0.0 | 0.10 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.59301 | 0.59301 | 0.59301 | 0.0 | 0.42 Other | | 0.07995 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381600849314, Press = -0.0068354730361288 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58252.361 -58252.361 -58598.973 -58598.973 335.23059 335.23059 45795.024 45795.024 3027.0618 3027.0618 70000 -58253.251 -58253.251 -58593.318 -58593.318 328.8999 328.8999 45866.921 45866.921 -3558.8108 -3558.8108 Loop time of 144.232 on 1 procs for 1000 steps with 8000 atoms Performance: 0.599 ns/day, 40.065 hours/ns, 6.933 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.49 | 143.49 | 143.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098197 | 0.098197 | 0.098197 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.56214 | 0.56214 | 0.56214 | 0.0 | 0.39 Other | | 0.0805 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.353201453874, Press = -1.20988555633467 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58253.251 -58253.251 -58593.318 -58593.318 328.8999 328.8999 45866.921 45866.921 -3558.8108 -3558.8108 71000 -58250.238 -58250.238 -58595.562 -58595.562 333.98453 333.98453 45804.408 45804.408 2345.4247 2345.4247 Loop time of 149.491 on 1 procs for 1000 steps with 8000 atoms Performance: 0.578 ns/day, 41.525 hours/ns, 6.689 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.83 | 148.83 | 148.83 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11809 | 0.11809 | 0.11809 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.5063 | 0.5063 | 0.5063 | 0.0 | 0.34 Other | | 0.03966 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631991 ave 631991 max 631991 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263982 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.335853313042, Press = -1.0935060082143 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58250.238 -58250.238 -58595.562 -58595.562 333.98453 333.98453 45804.408 45804.408 2345.4247 2345.4247 72000 -58251.239 -58251.239 -58600.348 -58600.348 337.64502 337.64502 45840.445 45840.445 -1446.4972 -1446.4972 Loop time of 138.264 on 1 procs for 1000 steps with 8000 atoms Performance: 0.625 ns/day, 38.407 hours/ns, 7.233 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.53 | 137.53 | 137.53 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17784 | 0.17784 | 0.17784 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.49897 | 0.49897 | 0.49897 | 0.0 | 0.36 Other | | 0.05937 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31553016116, Press = -0.362300218484022 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58251.239 -58251.239 -58600.348 -58600.348 337.64502 337.64502 45840.445 45840.445 -1446.4972 -1446.4972 73000 -58253.881 -58253.881 -58598.22 -58598.22 333.03276 333.03276 45824.181 45824.181 254.20782 254.20782 Loop time of 141.156 on 1 procs for 1000 steps with 8000 atoms Performance: 0.612 ns/day, 39.210 hours/ns, 7.084 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 | 140.31 | 140.31 | 140.31 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097877 | 0.097877 | 0.097877 | 0.0 | 0.07 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.66311 | 0.66311 | 0.66311 | 0.0 | 0.47 Other | | 0.07997 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.316651306677, Press = -1.22287518994916 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58253.881 -58253.881 -58598.22 -58598.22 333.03276 333.03276 45824.181 45824.181 254.20782 254.20782 74000 -58252.756 -58252.756 -58599.23 -58599.23 335.09732 335.09732 45826.539 45826.539 -34.878527 -34.878527 Loop time of 144.074 on 1 procs for 1000 steps with 8000 atoms Performance: 0.600 ns/day, 40.021 hours/ns, 6.941 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.41 | 143.41 | 143.41 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.48273 | 0.48273 | 0.48273 | 0.0 | 0.34 Other | | 0.06008 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631995 ave 631995 max 631995 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263990 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.312608426691, Press = -0.686135862716681 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58252.756 -58252.756 -58599.23 -58599.23 335.09732 335.09732 45826.539 45826.539 -34.878527 -34.878527 75000 -58255.959 -58255.959 -58596.1 -58596.1 328.97187 328.97187 45826.729 45826.729 33.476699 33.476699 Loop time of 146.849 on 1 procs for 1000 steps with 8000 atoms Performance: 0.588 ns/day, 40.791 hours/ns, 6.810 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.1 | 146.1 | 146.1 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13803 | 0.13803 | 0.13803 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.57572 | 0.57572 | 0.57572 | 0.0 | 0.39 Other | | 0.03942 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.31464092111, Press = -0.975206273669588 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58255.959 -58255.959 -58596.1 -58596.1 328.97187 328.97187 45826.729 45826.729 33.476699 33.476699 76000 -58248.257 -58248.257 -58591.825 -58591.825 332.28666 332.28666 45828.039 45828.039 446.24046 446.24046 Loop time of 153.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.563 ns/day, 42.618 hours/ns, 6.518 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 | 152.71 | 152.71 | 152.71 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098403 | 0.098403 | 0.098403 | 0.0 | 0.06 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.51622 | 0.51622 | 0.51622 | 0.0 | 0.34 Other | | 0.1002 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.313947835184, Press = -0.823369261212809 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58248.257 -58248.257 -58591.825 -58591.825 332.28666 332.28666 45828.039 45828.039 446.24046 446.24046 77000 -58255.837 -58255.837 -58597.205 -58597.205 330.15875 330.15875 45829.259 45829.259 -262.74101 -262.74101 Loop time of 176.195 on 1 procs for 1000 steps with 8000 atoms Performance: 0.490 ns/day, 48.943 hours/ns, 5.676 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.29 | 175.29 | 175.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21509 | 0.21509 | 0.21509 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62794 | 0.62794 | 0.62794 | 0.0 | 0.36 Other | | 0.05789 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631990 ave 631990 max 631990 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263980 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326391488191, Press = -0.887204020125803 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58255.837 -58255.837 -58597.205 -58597.205 330.15875 330.15875 45829.259 45829.259 -262.74101 -262.74101 78000 -58243.195 -58243.195 -58594.651 -58594.651 339.91559 339.91559 45830.439 45830.439 161.06962 161.06962 Loop time of 176.691 on 1 procs for 1000 steps with 8000 atoms Performance: 0.489 ns/day, 49.081 hours/ns, 5.660 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.95 | 175.95 | 175.95 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.54577 | 0.54577 | 0.54577 | 0.0 | 0.31 Other | | 0.08807 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632000 ave 632000 max 632000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264000 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.339253582905, Press = -0.861408157085363 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58243.195 -58243.195 -58594.651 -58594.651 339.91559 339.91559 45830.439 45830.439 161.06962 161.06962 79000 -58249.155 -58249.155 -58594.054 -58594.054 333.57403 333.57403 45839 45839 -793.45108 -793.45108 Loop time of 177.135 on 1 procs for 1000 steps with 8000 atoms Performance: 0.488 ns/day, 49.204 hours/ns, 5.645 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.1 | 176.1 | 176.1 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13542 | 0.13542 | 0.13542 | 0.0 | 0.08 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.77983 | 0.77983 | 0.77983 | 0.0 | 0.44 Other | | 0.1182 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342252049138, Press = -0.935124101617009 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58249.155 -58249.155 -58594.054 -58594.054 333.57403 333.57403 45839 45839 -793.45108 -793.45108 80000 -58253.523 -58253.523 -58594.695 -58594.695 329.96933 329.96933 45814.474 45814.474 1497.0596 1497.0596 Loop time of 178.723 on 1 procs for 1000 steps with 8000 atoms Performance: 0.483 ns/day, 49.645 hours/ns, 5.595 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 | 177.83 | 177.83 | 177.83 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.63717 | 0.63717 | 0.63717 | 0.0 | 0.36 Other | | 0.08809 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.33891803355, Press = -0.985714668769087 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58253.523 -58253.523 -58594.695 -58594.695 329.96933 329.96933 45814.474 45814.474 1497.0596 1497.0596 81000 -58254.484 -58254.484 -58595.673 -58595.673 329.98516 329.98516 45838.83 45838.83 -983.98138 -983.98138 Loop time of 170.341 on 1 procs for 1000 steps with 8000 atoms Performance: 0.507 ns/day, 47.317 hours/ns, 5.871 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.33 | 169.33 | 169.33 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17574 | 0.17574 | 0.17574 | 0.0 | 0.10 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.79303 | 0.79303 | 0.79303 | 0.0 | 0.47 Other | | 0.03813 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343488270794, Press = -0.285971669076804 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -58254.484 -58254.484 -58595.673 -58595.673 329.98516 329.98516 45838.83 45838.83 -983.98138 -983.98138 82000 -58244.887 -58244.887 -58593.902 -58593.902 337.55419 337.55419 45834.149 45834.149 -173.36713 -173.36713 Loop time of 160.594 on 1 procs for 1000 steps with 8000 atoms Performance: 0.538 ns/day, 44.610 hours/ns, 6.227 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 | 159.83 | 159.83 | 159.83 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096992 | 0.096992 | 0.096992 | 0.0 | 0.06 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.62302 | 0.62302 | 0.62302 | 0.0 | 0.39 Other | | 0.03945 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352959672849, Press = -1.72865231699026 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -58244.887 -58244.887 -58593.902 -58593.902 337.55419 337.55419 45834.149 45834.149 -173.36713 -173.36713 83000 -58255.919 -58255.919 -58597.868 -58597.868 330.72019 330.72019 45807.65 45807.65 1875.1437 1875.1437 Loop time of 161.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.534 ns/day, 44.981 hours/ns, 6.175 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.01 | 161.01 | 161.01 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19715 | 0.19715 | 0.19715 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.66581 | 0.66581 | 0.66581 | 0.0 | 0.41 Other | | 0.05885 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365939653003, Press = 0.0384843977470643 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -58255.919 -58255.919 -58597.868 -58597.868 330.72019 330.72019 45807.65 45807.65 1875.1437 1875.1437 84000 -58253.219 -58253.219 -58597.5 -58597.5 332.97531 332.97531 45861.086 45861.086 -3237.9702 -3237.9702 Loop time of 164.365 on 1 procs for 1000 steps with 8000 atoms Performance: 0.526 ns/day, 45.657 hours/ns, 6.084 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.45 | 163.45 | 163.45 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097169 | 0.097169 | 0.097169 | 0.0 | 0.06 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.70113 | 0.70113 | 0.70113 | 0.0 | 0.43 Other | | 0.1192 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.375322217263, Press = -1.61425536647235 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -58253.219 -58253.219 -58597.5 -58597.5 332.97531 332.97531 45861.086 45861.086 -3237.9702 -3237.9702 85000 -58250.311 -58250.311 -58597.062 -58597.062 335.36428 335.36428 45799.736 45799.736 2833.3389 2833.3389 Loop time of 148.628 on 1 procs for 1000 steps with 8000 atoms Performance: 0.581 ns/day, 41.286 hours/ns, 6.728 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.72 | 147.72 | 147.72 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14715 | 0.14715 | 0.14715 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.72296 | 0.72296 | 0.72296 | 0.0 | 0.49 Other | | 0.03943 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631992 ave 631992 max 631992 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263984 Ave neighs/atom = 157.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.361007984016, Press = -0.894909437210541 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -58250.311 -58250.311 -58597.062 -58597.062 335.36428 335.36428 45799.736 45799.736 2833.3389 2833.3389 86000 -58259.722 -58259.722 -58600.368 -58600.368 329.46021 329.46021 45839.754 45839.754 -1475.2023 -1475.2023 Loop time of 180.131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.480 ns/day, 50.036 hours/ns, 5.552 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.14 | 179.14 | 179.14 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18532 | 0.18532 | 0.18532 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.69942 | 0.69942 | 0.69942 | 0.0 | 0.39 Other | | 0.1108 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342490683558, Press = -0.757175743551887 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -58259.722 -58259.722 -58600.368 -58600.368 329.46021 329.46021 45839.754 45839.754 -1475.2023 -1475.2023 87000 -58250.746 -58250.746 -58594.398 -58594.398 332.36756 332.36756 45820.726 45820.726 960.56117 960.56117 Loop time of 181.759 on 1 procs for 1000 steps with 8000 atoms Performance: 0.475 ns/day, 50.489 hours/ns, 5.502 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.79 | 180.79 | 180.79 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11465 | 0.11465 | 0.11465 | 0.0 | 0.06 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.70088 | 0.70088 | 0.70088 | 0.0 | 0.39 Other | | 0.1587 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631998 ave 631998 max 631998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263996 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.321027637538, Press = -1.23001411996426 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -58250.746 -58250.746 -58594.398 -58594.398 332.36756 332.36756 45820.726 45820.726 960.56117 960.56117 88000 -58259.925 -58259.925 -58600.275 -58600.275 329.1743 329.1743 45825.717 45825.717 -163.84944 -163.84944 Loop time of 180.503 on 1 procs for 1000 steps with 8000 atoms Performance: 0.479 ns/day, 50.140 hours/ns, 5.540 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.41 | 179.41 | 179.41 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15484 | 0.15484 | 0.15484 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.83821 | 0.83821 | 0.83821 | 0.0 | 0.46 Other | | 0.09824 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631996 ave 631996 max 631996 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263992 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314326944199, Press = -0.525747005236024 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -58259.925 -58259.925 -58600.275 -58600.275 329.1743 329.1743 45825.717 45825.717 -163.84944 -163.84944 89000 -58250.875 -58250.875 -58596.386 -58596.386 334.16544 334.16544 45844.122 45844.122 -1423.6082 -1423.6082 Loop time of 176.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.490 ns/day, 49.014 hours/ns, 5.667 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.65 | 175.65 | 175.65 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095053 | 0.095053 | 0.095053 | 0.0 | 0.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.60834 | 0.60834 | 0.60834 | 0.0 | 0.34 Other | | 0.09773 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631997 ave 631997 max 631997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263994 Ave neighs/atom = 157.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30152310532, Press = -1.9282099273988 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -58250.875 -58250.875 -58596.386 -58596.386 334.16544 334.16544 45844.122 45844.122 -1423.6082 -1423.6082 90000 -58251.211 -58251.211 -58593.092 -58593.092 330.65478 330.65478 45789.16 45789.16 4022.1854 4022.1854 Loop time of 170.824 on 1 procs for 1000 steps with 8000 atoms Performance: 0.506 ns/day, 47.451 hours/ns, 5.854 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.98 | 169.98 | 169.98 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21281 | 0.21281 | 0.21281 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.54819 | 0.54819 | 0.54819 | 0.0 | 0.32 Other | | 0.07912 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 631999 ave 631999 max 631999 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.264e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1263998 Ave neighs/atom = 158 Neighbor list builds = 0 Dangerous builds = 0 45827.8214144869 LAMMPS calculation completed