LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5657198 3.5657198 3.5657198 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657198 35.657198 35.657198) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45335.8374670428 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_736419017411_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58723.778 -58723.778 -58985.523 -58985.523 253.15 253.15 45335.837 45335.837 6166.8782 6166.8782 1000 -58438.003 -58438.003 -58711.764 -58711.764 264.77196 264.77196 45559.982 45559.982 -2497.9383 -2497.9383 Loop time of 403.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.084 hours/ns, 2.478 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.65 | 401.65 | 401.65 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29327 | 0.29327 | 0.29327 | 0.0 | 0.07 Output | 0.00027014 | 0.00027014 | 0.00027014 | 0.0 | 0.00 Modify | 1.3873 | 1.3873 | 1.3873 | 0.0 | 0.34 Other | | 0.1744 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58438.003 -58438.003 -58711.764 -58711.764 264.77196 264.77196 45559.982 45559.982 -2497.9383 -2497.9383 2000 -58464.596 -58464.596 -58716.159 -58716.159 243.30235 243.30235 45521.792 45521.792 399.54374 399.54374 Loop time of 410.001 on 1 procs for 1000 steps with 8000 atoms Performance: 0.211 ns/day, 113.889 hours/ns, 2.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.13 | 408.13 | 408.13 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29415 | 0.29415 | 0.29415 | 0.0 | 0.07 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 1.4002 | 1.4002 | 1.4002 | 0.0 | 0.34 Other | | 0.174 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58464.596 -58464.596 -58716.159 -58716.159 243.30235 243.30235 45521.792 45521.792 399.54374 399.54374 3000 -58453.719 -58453.719 -58713.63 -58713.63 251.37656 251.37656 45517.769 45517.769 1123.1471 1123.1471 Loop time of 412.092 on 1 procs for 1000 steps with 8000 atoms Performance: 0.210 ns/day, 114.470 hours/ns, 2.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.18 | 410.18 | 410.18 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29675 | 0.29675 | 0.29675 | 0.0 | 0.07 Output | 0.00026198 | 0.00026198 | 0.00026198 | 0.0 | 0.00 Modify | 1.4371 | 1.4371 | 1.4371 | 0.0 | 0.35 Other | | 0.1777 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58453.719 -58453.719 -58713.63 -58713.63 251.37656 251.37656 45517.769 45517.769 1123.1471 1123.1471 4000 -58455.751 -58455.751 -58721.655 -58721.655 257.17233 257.17233 45543.735 45543.735 -1732.3603 -1732.3603 Loop time of 411.279 on 1 procs for 1000 steps with 8000 atoms Performance: 0.210 ns/day, 114.244 hours/ns, 2.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.38 | 409.38 | 409.38 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29561 | 0.29561 | 0.29561 | 0.0 | 0.07 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 1.4281 | 1.4281 | 1.4281 | 0.0 | 0.35 Other | | 0.1774 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58455.751 -58455.751 -58721.655 -58721.655 257.17233 257.17233 45543.735 45543.735 -1732.3603 -1732.3603 5000 -58460.258 -58460.258 -58722.911 -58722.911 254.02758 254.02758 45504.11 45504.11 2197.9182 2197.9182 Loop time of 420.194 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.721 hours/ns, 2.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.24 | 418.24 | 418.24 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29881 | 0.29881 | 0.29881 | 0.0 | 0.07 Output | 0.0003049 | 0.0003049 | 0.0003049 | 0.0 | 0.00 Modify | 1.4757 | 1.4757 | 1.4757 | 0.0 | 0.35 Other | | 0.18 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.508100358151, Press = -598.93879809358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58460.258 -58460.258 -58722.911 -58722.911 254.02758 254.02758 45504.11 45504.11 2197.9182 2197.9182 6000 -58451.821 -58451.821 -58716.944 -58716.944 256.41728 256.41728 45547.744 45547.744 -1791.3346 -1791.3346 Loop time of 425.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 118.281 hours/ns, 2.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.83 | 423.83 | 423.83 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29809 | 0.29809 | 0.29809 | 0.0 | 0.07 Output | 0.0002239 | 0.0002239 | 0.0002239 | 0.0 | 0.00 Modify | 1.4986 | 1.4986 | 1.4986 | 0.0 | 0.35 Other | | 0.1813 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868000359414, Press = 32.2988719845145 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58451.821 -58451.821 -58716.944 -58716.944 256.41728 256.41728 45547.744 45547.744 -1791.3346 -1791.3346 7000 -58461.293 -58461.293 -58723.223 -58723.223 253.32905 253.32905 45536.022 45536.022 -1029.9235 -1029.9235 Loop time of 429.173 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.215 hours/ns, 2.330 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.14 | 427.14 | 427.14 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30317 | 0.30317 | 0.30317 | 0.0 | 0.07 Output | 0.00026193 | 0.00026193 | 0.00026193 | 0.0 | 0.00 Modify | 1.5498 | 1.5498 | 1.5498 | 0.0 | 0.36 Other | | 0.1836 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002802028832, Press = -56.9560340953146 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58461.293 -58461.293 -58723.223 -58723.223 253.32905 253.32905 45536.022 45536.022 -1029.9235 -1029.9235 8000 -58453.384 -58453.384 -58717.798 -58717.798 255.73139 255.73139 45513.466 45513.466 1324.462 1324.462 Loop time of 422.583 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.384 hours/ns, 2.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.6 | 420.6 | 420.6 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29775 | 0.29775 | 0.29775 | 0.0 | 0.07 Output | 0.00027756 | 0.00027756 | 0.00027756 | 0.0 | 0.00 Modify | 1.506 | 1.506 | 1.506 | 0.0 | 0.36 Other | | 0.1811 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.123215387185, Press = -7.05313085574358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58453.384 -58453.384 -58717.798 -58717.798 255.73139 255.73139 45513.466 45513.466 1324.462 1324.462 9000 -58457.834 -58457.834 -58725.821 -58725.821 259.18712 259.18712 45539.663 45539.663 -1407.017 -1407.017 Loop time of 421.654 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 117.126 hours/ns, 2.372 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.64 | 419.64 | 419.64 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30151 | 0.30151 | 0.30151 | 0.0 | 0.07 Output | 0.00022807 | 0.00022807 | 0.00022807 | 0.0 | 0.00 Modify | 1.5315 | 1.5315 | 1.5315 | 0.0 | 0.36 Other | | 0.181 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.041942266114, Press = -10.9728623301107 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58457.834 -58457.834 -58725.821 -58725.821 259.18712 259.18712 45539.663 45539.663 -1407.017 -1407.017 10000 -58459.49 -58459.49 -58719.918 -58719.918 251.8762 251.8762 45515.053 45515.053 1125.3821 1125.3821 Loop time of 431.114 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 119.754 hours/ns, 2.320 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.09 | 429.09 | 429.09 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3033 | 0.3033 | 0.3033 | 0.0 | 0.07 Output | 0.00026747 | 0.00026747 | 0.00026747 | 0.0 | 0.00 Modify | 1.5388 | 1.5388 | 1.5388 | 0.0 | 0.36 Other | | 0.1828 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.126620898898, Press = -13.0398087051889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58459.49 -58459.49 -58719.918 -58719.918 251.8762 251.8762 45515.053 45515.053 1125.3821 1125.3821 11000 -58453.205 -58453.205 -58715.788 -58715.788 253.96075 253.96075 45531.735 45531.735 -296.56992 -296.56992 Loop time of 429.551 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.320 hours/ns, 2.328 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.52 | 427.52 | 427.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30253 | 0.30253 | 0.30253 | 0.0 | 0.07 Output | 0.00028095 | 0.00028095 | 0.00028095 | 0.0 | 0.00 Modify | 1.5426 | 1.5426 | 1.5426 | 0.0 | 0.36 Other | | 0.1824 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022613855432, Press = 0.476040448812045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58453.205 -58453.205 -58715.788 -58715.788 253.96075 253.96075 45531.735 45531.735 -296.56992 -296.56992 12000 -58460.991 -58460.991 -58720.172 -58720.172 250.67089 250.67089 45544.482 45544.482 -1889.5689 -1889.5689 Loop time of 426.506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 118.474 hours/ns, 2.345 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.51 | 424.51 | 424.51 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30158 | 0.30158 | 0.30158 | 0.0 | 0.07 Output | 0.00022607 | 0.00022607 | 0.00022607 | 0.0 | 0.00 Modify | 1.5122 | 1.5122 | 1.5122 | 0.0 | 0.35 Other | | 0.1804 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994746435779, Press = -16.4801540855188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58460.991 -58460.991 -58720.172 -58720.172 250.67089 250.67089 45544.482 45544.482 -1889.5689 -1889.5689 13000 -58455.105 -58455.105 -58723.882 -58723.882 259.9512 259.9512 45490.742 45490.742 3670.164 3670.164 Loop time of 425.874 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 118.298 hours/ns, 2.348 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.87 | 423.87 | 423.87 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30222 | 0.30222 | 0.30222 | 0.0 | 0.07 Output | 0.00023585 | 0.00023585 | 0.00023585 | 0.0 | 0.00 Modify | 1.521 | 1.521 | 1.521 | 0.0 | 0.36 Other | | 0.1817 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906839436841, Press = -1.02115924759394 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58455.105 -58455.105 -58723.882 -58723.882 259.9512 259.9512 45490.742 45490.742 3670.164 3670.164 14000 -58463.151 -58463.151 -58721.335 -58721.335 249.70627 249.70627 45537.136 45537.136 -1204.179 -1204.179 Loop time of 429.074 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.187 hours/ns, 2.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.06 | 427.06 | 427.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30392 | 0.30392 | 0.30392 | 0.0 | 0.07 Output | 0.00027028 | 0.00027028 | 0.00027028 | 0.0 | 0.00 Modify | 1.5319 | 1.5319 | 1.5319 | 0.0 | 0.36 Other | | 0.1806 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880781385993, Press = -3.5640612553871 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58463.151 -58463.151 -58721.335 -58721.335 249.70627 249.70627 45537.136 45537.136 -1204.179 -1204.179 15000 -58455.248 -58455.248 -58719.545 -58719.545 255.61799 255.61799 45524.455 45524.455 440.16829 440.16829 Loop time of 421.344 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 117.040 hours/ns, 2.373 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.37 | 419.37 | 419.37 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29897 | 0.29897 | 0.29897 | 0.0 | 0.07 Output | 0.0002735 | 0.0002735 | 0.0002735 | 0.0 | 0.00 Modify | 1.5002 | 1.5002 | 1.5002 | 0.0 | 0.36 Other | | 0.1784 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.82552881714, Press = -6.01832579435855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58455.248 -58455.248 -58719.545 -58719.545 255.61799 255.61799 45524.455 45524.455 440.16829 440.16829 16000 -58458.953 -58458.953 -58722.406 -58722.406 254.80233 254.80233 45520.155 45520.155 780.37403 780.37403 Loop time of 426.014 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 118.337 hours/ns, 2.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.02 | 424.02 | 424.02 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30149 | 0.30149 | 0.30149 | 0.0 | 0.07 Output | 0.00027162 | 0.00027162 | 0.00027162 | 0.0 | 0.00 Modify | 1.5139 | 1.5139 | 1.5139 | 0.0 | 0.36 Other | | 0.1812 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878093122768, Press = -1.66834987199905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58458.953 -58458.953 -58722.406 -58722.406 254.80233 254.80233 45520.155 45520.155 780.37403 780.37403 17000 -58454.432 -58454.432 -58716.325 -58716.325 253.29392 253.29392 45551.354 45551.354 -2250.6688 -2250.6688 Loop time of 432.661 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 120.184 hours/ns, 2.311 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.63 | 430.63 | 430.63 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30492 | 0.30492 | 0.30492 | 0.0 | 0.07 Output | 0.00022326 | 0.00022326 | 0.00022326 | 0.0 | 0.00 Modify | 1.541 | 1.541 | 1.541 | 0.0 | 0.36 Other | | 0.1833 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992745489098, Press = -5.85703136687372 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58454.432 -58454.432 -58716.325 -58716.325 253.29392 253.29392 45551.354 45551.354 -2250.6688 -2250.6688 18000 -58458.112 -58458.112 -58714.308 -58714.308 247.78276 247.78276 45491.704 45491.704 3524.7391 3524.7391 Loop time of 433.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.199 ns/day, 120.311 hours/ns, 2.309 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.06 | 431.06 | 431.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30822 | 0.30822 | 0.30822 | 0.0 | 0.07 Output | 0.0002269 | 0.0002269 | 0.0002269 | 0.0 | 0.00 Modify | 1.5632 | 1.5632 | 1.5632 | 0.0 | 0.36 Other | | 0.185 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.996795835425, Press = -4.58337198258302 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58458.112 -58458.112 -58714.308 -58714.308 247.78276 247.78276 45491.704 45491.704 3524.7391 3524.7391 19000 -58453.799 -58453.799 -58718.975 -58718.975 256.4681 256.4681 45543.791 45543.791 -1622.389 -1622.389 Loop time of 430.969 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 119.714 hours/ns, 2.320 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.95 | 428.95 | 428.95 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30552 | 0.30552 | 0.30552 | 0.0 | 0.07 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 1.5338 | 1.5338 | 1.5338 | 0.0 | 0.36 Other | | 0.1824 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.986185023017, Press = 1.05309683607272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58453.799 -58453.799 -58718.975 -58718.975 256.4681 256.4681 45543.791 45543.791 -1622.389 -1622.389 20000 -58456.086 -58456.086 -58718.162 -58718.162 253.4697 253.4697 45533.687 45533.687 -613.41139 -613.41139 Loop time of 426.533 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 118.481 hours/ns, 2.344 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.52 | 424.52 | 424.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30164 | 0.30164 | 0.30164 | 0.0 | 0.07 Output | 0.00022456 | 0.00022456 | 0.00022456 | 0.0 | 0.00 Modify | 1.5256 | 1.5256 | 1.5256 | 0.0 | 0.36 Other | | 0.1817 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956875235886, Press = -6.38483782601833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58456.086 -58456.086 -58718.162 -58718.162 253.4697 253.4697 45533.687 45533.687 -613.41139 -613.41139 21000 -58457.926 -58457.926 -58719.759 -58719.759 253.23578 253.23578 45508.475 45508.475 1842.335 1842.335 Loop time of 428.457 on 1 procs for 1000 steps with 8000 atoms Performance: 0.202 ns/day, 119.016 hours/ns, 2.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 426.43 | 426.43 | 426.43 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30286 | 0.30286 | 0.30286 | 0.0 | 0.07 Output | 0.00035142 | 0.00035142 | 0.00035142 | 0.0 | 0.00 Modify | 1.5366 | 1.5366 | 1.5366 | 0.0 | 0.36 Other | | 0.1828 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.984760899432, Press = -0.669833582262063 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58457.926 -58457.926 -58719.759 -58719.759 253.23578 253.23578 45508.475 45508.475 1842.335 1842.335 22000 -58454.52 -58454.52 -58717.985 -58717.985 254.81405 254.81405 45552.248 45552.248 -2422.6344 -2422.6344 Loop time of 420.651 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 116.848 hours/ns, 2.377 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.67 | 418.67 | 418.67 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30097 | 0.30097 | 0.30097 | 0.0 | 0.07 Output | 0.00022164 | 0.00022164 | 0.00022164 | 0.0 | 0.00 Modify | 1.4962 | 1.4962 | 1.4962 | 0.0 | 0.36 Other | | 0.1801 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958522154235, Press = -2.71506520168566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58454.52 -58454.52 -58717.985 -58717.985 254.81405 254.81405 45552.248 45552.248 -2422.6344 -2422.6344 23000 -58461.011 -58461.011 -58721.479 -58721.479 251.91475 251.91475 45494.139 45494.139 2989.2668 2989.2668 Loop time of 419.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.431 hours/ns, 2.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.18 | 417.18 | 417.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29759 | 0.29759 | 0.29759 | 0.0 | 0.07 Output | 0.00022606 | 0.00022606 | 0.00022606 | 0.0 | 0.00 Modify | 1.4909 | 1.4909 | 1.4909 | 0.0 | 0.36 Other | | 0.1799 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90902118475, Press = -5.7035304663377 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58461.011 -58461.011 -58721.479 -58721.479 251.91475 251.91475 45494.139 45494.139 2989.2668 2989.2668 24000 -58457.949 -58457.949 -58720.17 -58720.17 253.61056 253.61056 45528.301 45528.301 -72.599158 -72.599158 Loop time of 423.292 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.581 hours/ns, 2.362 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.31 | 421.31 | 421.31 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29926 | 0.29926 | 0.29926 | 0.0 | 0.07 Output | 0.00022634 | 0.00022634 | 0.00022634 | 0.0 | 0.00 Modify | 1.503 | 1.503 | 1.503 | 0.0 | 0.36 Other | | 0.1813 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90240425277, Press = 2.8240898229238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58457.949 -58457.949 -58720.17 -58720.17 253.61056 253.61056 45528.301 45528.301 -72.599158 -72.599158 25000 -58452.268 -58452.268 -58716.083 -58716.083 255.15198 255.15198 45542.305 45542.305 -1311.31 -1311.31 Loop time of 417.879 on 1 procs for 1000 steps with 8000 atoms Performance: 0.207 ns/day, 116.078 hours/ns, 2.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.91 | 415.91 | 415.91 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30018 | 0.30018 | 0.30018 | 0.0 | 0.07 Output | 0.00022477 | 0.00022477 | 0.00022477 | 0.0 | 0.00 Modify | 1.4906 | 1.4906 | 1.4906 | 0.0 | 0.36 Other | | 0.1796 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.870743306802, Press = -3.8390745710917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58452.268 -58452.268 -58716.083 -58716.083 255.15198 255.15198 45542.305 45542.305 -1311.31 -1311.31 26000 -58457.404 -58457.404 -58720.935 -58720.935 254.87756 254.87756 45508.488 45508.488 1719.6957 1719.6957 Loop time of 423.057 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.516 hours/ns, 2.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.08 | 421.08 | 421.08 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30166 | 0.30166 | 0.30166 | 0.0 | 0.07 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 1.4983 | 1.4983 | 1.4983 | 0.0 | 0.35 Other | | 0.1803 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900629221342, Press = -1.41473305425508 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58457.404 -58457.404 -58720.935 -58720.935 254.87756 254.87756 45508.488 45508.488 1719.6957 1719.6957 27000 -58451.248 -58451.248 -58715.937 -58715.937 255.99726 255.99726 45544.407 45544.407 -1526.2747 -1526.2747 Loop time of 424.903 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 118.028 hours/ns, 2.353 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 422.89 | 422.89 | 422.89 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30189 | 0.30189 | 0.30189 | 0.0 | 0.07 Output | 0.00022852 | 0.00022852 | 0.00022852 | 0.0 | 0.00 Modify | 1.5329 | 1.5329 | 1.5329 | 0.0 | 0.36 Other | | 0.1825 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965369084117, Press = -1.27551814842507 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58451.248 -58451.248 -58715.937 -58715.937 255.99726 255.99726 45544.407 45544.407 -1526.2747 -1526.2747 28000 -58456.045 -58456.045 -58717.529 -58717.529 252.89764 252.89764 45515.162 45515.162 1185.4976 1185.4976 Loop time of 422.679 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.411 hours/ns, 2.366 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.69 | 420.69 | 420.69 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30091 | 0.30091 | 0.30091 | 0.0 | 0.07 Output | 0.00027388 | 0.00027388 | 0.00027388 | 0.0 | 0.00 Modify | 1.5117 | 1.5117 | 1.5117 | 0.0 | 0.36 Other | | 0.1795 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.99196210412, Press = -4.95146365491068 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58456.045 -58456.045 -58717.529 -58717.529 252.89764 252.89764 45515.162 45515.162 1185.4976 1185.4976 29000 -58459.997 -58459.997 -58718.999 -58718.999 250.4972 250.4972 45502.945 45502.945 2213.3324 2213.3324 Loop time of 425.525 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 118.201 hours/ns, 2.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 423.5 | 423.5 | 423.5 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30355 | 0.30355 | 0.30355 | 0.0 | 0.07 Output | 0.00022329 | 0.00022329 | 0.00022329 | 0.0 | 0.00 Modify | 1.5352 | 1.5352 | 1.5352 | 0.0 | 0.36 Other | | 0.1818 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998756617023, Press = 2.86118546062024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58459.997 -58459.997 -58718.999 -58718.999 250.4972 250.4972 45502.945 45502.945 2213.3324 2213.3324 30000 -58454.475 -58454.475 -58717.26 -58717.26 254.15554 254.15554 45554.175 45554.175 -2550.7534 -2550.7534 Loop time of 417.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.207 ns/day, 116.058 hours/ns, 2.393 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.83 | 415.83 | 415.83 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30179 | 0.30179 | 0.30179 | 0.0 | 0.07 Output | 0.00022805 | 0.00022805 | 0.00022805 | 0.0 | 0.00 Modify | 1.4953 | 1.4953 | 1.4953 | 0.0 | 0.36 Other | | 0.1783 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.975224810861, Press = -2.60529092586482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58454.475 -58454.475 -58717.26 -58717.26 254.15554 254.15554 45554.175 45554.175 -2550.7534 -2550.7534 31000 -58461.544 -58461.544 -58720.434 -58720.434 250.38884 250.38884 45502.469 45502.469 2168.4501 2168.4501 Loop time of 429.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.269 hours/ns, 2.329 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.34 | 427.34 | 427.34 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3059 | 0.3059 | 0.3059 | 0.0 | 0.07 Output | 0.00022464 | 0.00022464 | 0.00022464 | 0.0 | 0.00 Modify | 1.5396 | 1.5396 | 1.5396 | 0.0 | 0.36 Other | | 0.183 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938945542637, Press = -1.86027878323191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58461.544 -58461.544 -58720.434 -58720.434 250.38884 250.38884 45502.469 45502.469 2168.4501 2168.4501 32000 -58460.43 -58460.43 -58724.176 -58724.176 255.08547 255.08547 45535.655 45535.655 -982.75499 -982.75499 Loop time of 433.787 on 1 procs for 1000 steps with 8000 atoms Performance: 0.199 ns/day, 120.496 hours/ns, 2.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.71 | 431.71 | 431.71 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30815 | 0.30815 | 0.30815 | 0.0 | 0.07 Output | 0.00030681 | 0.00030681 | 0.00030681 | 0.0 | 0.00 Modify | 1.5795 | 1.5795 | 1.5795 | 0.0 | 0.36 Other | | 0.1867 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938345594324, Press = 0.0609935273489987 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58460.43 -58460.43 -58724.176 -58724.176 255.08547 255.08547 45535.655 45535.655 -982.75499 -982.75499 33000 -58456.399 -58456.399 -58719.835 -58719.835 254.78513 254.78513 45535.436 45535.436 -827.74436 -827.74436 Loop time of 432.218 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 120.061 hours/ns, 2.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.18 | 430.18 | 430.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3066 | 0.3066 | 0.3066 | 0.0 | 0.07 Output | 0.00026353 | 0.00026353 | 0.00026353 | 0.0 | 0.00 Modify | 1.5499 | 1.5499 | 1.5499 | 0.0 | 0.36 Other | | 0.1833 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.949299241988, Press = -3.38302800376233 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58456.399 -58456.399 -58719.835 -58719.835 254.78513 254.78513 45535.436 45535.436 -827.74436 -827.74436 34000 -58457.678 -58457.678 -58719.023 -58719.023 252.76258 252.76258 45478.756 45478.756 4579.504 4579.504 Loop time of 429.026 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.174 hours/ns, 2.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.02 | 427.02 | 427.02 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30154 | 0.30154 | 0.30154 | 0.0 | 0.07 Output | 0.00030884 | 0.00030884 | 0.00030884 | 0.0 | 0.00 Modify | 1.5204 | 1.5204 | 1.5204 | 0.0 | 0.35 Other | | 0.1812 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.943511460102, Press = 1.06539679556162 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58457.678 -58457.678 -58719.023 -58719.023 252.76258 252.76258 45478.756 45478.756 4579.504 4579.504 35000 -58464.868 -58464.868 -58723.933 -58723.933 250.55757 250.55757 45558.519 45558.519 -3365.1978 -3365.1978 Loop time of 429.981 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.439 hours/ns, 2.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.93 | 427.93 | 427.93 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3064 | 0.3064 | 0.3064 | 0.0 | 0.07 Output | 0.00035504 | 0.00035504 | 0.00035504 | 0.0 | 0.00 Modify | 1.561 | 1.561 | 1.561 | 0.0 | 0.36 Other | | 0.1851 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933507129178, Press = -0.984452248363973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58464.868 -58464.868 -58723.933 -58723.933 250.55757 250.55757 45558.519 45558.519 -3365.1978 -3365.1978 36000 -58453.098 -58453.098 -58718.399 -58718.399 256.58909 256.58909 45516.33 45516.33 950.58406 950.58406 Loop time of 433.403 on 1 procs for 1000 steps with 8000 atoms Performance: 0.199 ns/day, 120.390 hours/ns, 2.307 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.38 | 431.38 | 431.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30361 | 0.30361 | 0.30361 | 0.0 | 0.07 Output | 0.00022205 | 0.00022205 | 0.00022205 | 0.0 | 0.00 Modify | 1.5324 | 1.5324 | 1.5324 | 0.0 | 0.35 Other | | 0.1819 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917779174548, Press = -1.97389819047365 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58453.098 -58453.098 -58718.399 -58718.399 256.58909 256.58909 45516.33 45516.33 950.58406 950.58406 37000 -58460.136 -58460.136 -58722.996 -58722.996 254.22848 254.22848 45525.315 45525.315 -43.402475 -43.402475 Loop time of 428.382 on 1 procs for 1000 steps with 8000 atoms Performance: 0.202 ns/day, 118.995 hours/ns, 2.334 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 426.34 | 426.34 | 426.34 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30546 | 0.30546 | 0.30546 | 0.0 | 0.07 Output | 0.00027616 | 0.00027616 | 0.00027616 | 0.0 | 0.00 Modify | 1.5538 | 1.5538 | 1.5538 | 0.0 | 0.36 Other | | 0.1827 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924651701755, Press = -0.00537261370908889 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58460.136 -58460.136 -58722.996 -58722.996 254.22848 254.22848 45525.315 45525.315 -43.402475 -43.402475 38000 -58453.857 -58453.857 -58715.336 -58715.336 252.89265 252.89265 45544.243 45544.243 -1473.4593 -1473.4593 Loop time of 420.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.733 hours/ns, 2.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.26 | 418.26 | 418.26 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30028 | 0.30028 | 0.30028 | 0.0 | 0.07 Output | 0.00026935 | 0.00026935 | 0.00026935 | 0.0 | 0.00 Modify | 1.4976 | 1.4976 | 1.4976 | 0.0 | 0.36 Other | | 0.1787 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.924364163017, Press = -2.30645790128741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58453.857 -58453.857 -58715.336 -58715.336 252.89265 252.89265 45544.243 45544.243 -1473.4593 -1473.4593 39000 -58459.164 -58459.164 -58721.784 -58721.784 253.99631 253.99631 45478.409 45478.409 4491.5125 4491.5125 Loop time of 427.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.202 ns/day, 118.619 hours/ns, 2.342 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 425.03 | 425.03 | 425.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30109 | 0.30109 | 0.30109 | 0.0 | 0.07 Output | 0.0002776 | 0.0002776 | 0.0002776 | 0.0 | 0.00 Modify | 1.5191 | 1.5191 | 1.5191 | 0.0 | 0.36 Other | | 0.1812 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911433251618, Press = -0.363234482821218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58459.164 -58459.164 -58721.784 -58721.784 253.99631 253.99631 45478.409 45478.409 4491.5125 4491.5125 40000 -58455.882 -58455.882 -58719.217 -58719.217 254.6879 254.6879 45562.913 45562.913 -3406.8504 -3406.8504 Loop time of 428.699 on 1 procs for 1000 steps with 8000 atoms Performance: 0.202 ns/day, 119.083 hours/ns, 2.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 426.68 | 426.68 | 426.68 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30442 | 0.30442 | 0.30442 | 0.0 | 0.07 Output | 0.000226 | 0.000226 | 0.000226 | 0.0 | 0.00 Modify | 1.5336 | 1.5336 | 1.5336 | 0.0 | 0.36 Other | | 0.1816 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900750852016, Press = 0.404504635586732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58455.882 -58455.882 -58719.217 -58719.217 254.6879 254.6879 45562.913 45562.913 -3406.8504 -3406.8504 41000 -58454.701 -58454.701 -58715.714 -58715.714 252.4418 252.4418 45524.007 45524.007 451.08083 451.08083 Loop time of 417.665 on 1 procs for 1000 steps with 8000 atoms Performance: 0.207 ns/day, 116.018 hours/ns, 2.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.71 | 415.71 | 415.71 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29583 | 0.29583 | 0.29583 | 0.0 | 0.07 Output | 0.00022489 | 0.00022489 | 0.00022489 | 0.0 | 0.00 Modify | 1.4812 | 1.4812 | 1.4812 | 0.0 | 0.35 Other | | 0.178 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.878567067235, Press = -1.81643003430149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58454.701 -58454.701 -58715.714 -58715.714 252.4418 252.4418 45524.007 45524.007 451.08083 451.08083 42000 -58460.136 -58460.136 -58718.916 -58718.916 250.28212 250.28212 45518.92 45518.92 639.24647 639.24647 Loop time of 431.866 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 119.963 hours/ns, 2.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.79 | 429.79 | 429.79 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30758 | 0.30758 | 0.30758 | 0.0 | 0.07 Output | 0.00023891 | 0.00023891 | 0.00023891 | 0.0 | 0.00 Modify | 1.5807 | 1.5807 | 1.5807 | 0.0 | 0.37 Other | | 0.1855 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88828995982, Press = -0.133908525313598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58460.136 -58460.136 -58718.916 -58718.916 250.28212 250.28212 45518.92 45518.92 639.24647 639.24647 43000 -58452.721 -58452.721 -58715.506 -58715.506 254.15598 254.15598 45551.773 45551.773 -2130.3324 -2130.3324 Loop time of 431.393 on 1 procs for 1000 steps with 8000 atoms Performance: 0.200 ns/day, 119.832 hours/ns, 2.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 429.34 | 429.34 | 429.34 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30683 | 0.30683 | 0.30683 | 0.0 | 0.07 Output | 0.00027474 | 0.00027474 | 0.00027474 | 0.0 | 0.00 Modify | 1.5591 | 1.5591 | 1.5591 | 0.0 | 0.36 Other | | 0.1845 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919201919367, Press = -1.53181782600924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58452.721 -58452.721 -58715.506 -58715.506 254.15598 254.15598 45551.773 45551.773 -2130.3324 -2130.3324 44000 -58459.236 -58459.236 -58717.616 -58717.616 249.89477 249.89477 45487.02 45487.02 3889.9266 3889.9266 Loop time of 426.514 on 1 procs for 1000 steps with 8000 atoms Performance: 0.203 ns/day, 118.476 hours/ns, 2.345 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 424.52 | 424.52 | 424.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30317 | 0.30317 | 0.30317 | 0.0 | 0.07 Output | 0.00023339 | 0.00023339 | 0.00023339 | 0.0 | 0.00 Modify | 1.5113 | 1.5113 | 1.5113 | 0.0 | 0.35 Other | | 0.1797 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.941009114019, Press = -1.33788650524475 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58459.236 -58459.236 -58717.616 -58717.616 249.89477 249.89477 45487.02 45487.02 3889.9266 3889.9266 45000 -58458.168 -58458.168 -58719.804 -58719.804 253.04435 253.04435 45545.482 45545.482 -1711.8813 -1711.8813 Loop time of 429.506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.201 ns/day, 119.307 hours/ns, 2.328 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.46 | 427.46 | 427.46 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3072 | 0.3072 | 0.3072 | 0.0 | 0.07 Output | 0.00022464 | 0.00022464 | 0.00022464 | 0.0 | 0.00 Modify | 1.5585 | 1.5585 | 1.5585 | 0.0 | 0.36 Other | | 0.1838 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.958274780173, Press = 0.838441374727434 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58458.168 -58458.168 -58719.804 -58719.804 253.04435 253.04435 45545.482 45545.482 -1711.8813 -1711.8813 46000 -58450.592 -58450.592 -58712.031 -58712.031 252.85458 252.85458 45532.39 45532.39 -117.15329 -117.15329 Loop time of 434.429 on 1 procs for 1000 steps with 8000 atoms Performance: 0.199 ns/day, 120.675 hours/ns, 2.302 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.4 | 432.4 | 432.4 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30403 | 0.30403 | 0.30403 | 0.0 | 0.07 Output | 0.00022227 | 0.00022227 | 0.00022227 | 0.0 | 0.00 Modify | 1.5446 | 1.5446 | 1.5446 | 0.0 | 0.36 Other | | 0.1822 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965089880754, Press = -1.54593154851471 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58450.592 -58450.592 -58712.031 -58712.031 252.85458 252.85458 45532.39 45532.39 -117.15329 -117.15329 47000 -58459.029 -58459.029 -58720.17 -58720.17 252.56612 252.56612 45516.813 45516.813 959.09802 959.09802 Loop time of 434.608 on 1 procs for 1000 steps with 8000 atoms Performance: 0.199 ns/day, 120.724 hours/ns, 2.301 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.54 | 432.54 | 432.54 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30908 | 0.30908 | 0.30908 | 0.0 | 0.07 Output | 0.00022151 | 0.00022151 | 0.00022151 | 0.0 | 0.00 Modify | 1.5718 | 1.5718 | 1.5718 | 0.0 | 0.36 Other | | 0.1853 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.993714968454, Press = -0.408146569080409 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58459.029 -58459.029 -58720.17 -58720.17 252.56612 252.56612 45516.813 45516.813 959.09802 959.09802 48000 -58446.875 -58446.875 -58714.259 -58714.259 258.60374 258.60374 45545.969 45545.969 -1367.543 -1367.543 Loop time of 420.856 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 116.905 hours/ns, 2.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.89 | 418.89 | 418.89 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29811 | 0.29811 | 0.29811 | 0.0 | 0.07 Output | 0.00022771 | 0.00022771 | 0.00022771 | 0.0 | 0.00 Modify | 1.4903 | 1.4903 | 1.4903 | 0.0 | 0.35 Other | | 0.1792 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.011365183478, Press = -0.809838445006628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58446.875 -58446.875 -58714.259 -58714.259 258.60374 258.60374 45545.969 45545.969 -1367.543 -1367.543 49000 -58459.529 -58459.529 -58718.169 -58718.169 250.14658 250.14658 45510.537 45510.537 1554.9017 1554.9017 Loop time of 415.472 on 1 procs for 1000 steps with 8000 atoms Performance: 0.208 ns/day, 115.409 hours/ns, 2.407 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.5 | 413.5 | 413.5 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29916 | 0.29916 | 0.29916 | 0.0 | 0.07 Output | 0.00031518 | 0.00031518 | 0.00031518 | 0.0 | 0.00 Modify | 1.4985 | 1.4985 | 1.4985 | 0.0 | 0.36 Other | | 0.1784 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029462281614, Press = -1.62563754529097 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58459.529 -58459.529 -58718.169 -58718.169 250.14658 250.14658 45510.537 45510.537 1554.9017 1554.9017 50000 -58453.809 -58453.809 -58715.745 -58715.745 253.33474 253.33474 45529.64 45529.64 -135.6288 -135.6288 Loop time of 415.646 on 1 procs for 1000 steps with 8000 atoms Performance: 0.208 ns/day, 115.457 hours/ns, 2.406 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 413.67 | 413.67 | 413.67 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29943 | 0.29943 | 0.29943 | 0.0 | 0.07 Output | 0.00031245 | 0.00031245 | 0.00031245 | 0.0 | 0.00 Modify | 1.4962 | 1.4962 | 1.4962 | 0.0 | 0.36 Other | | 0.1786 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.042934212123, Press = 0.967494547813885 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58453.809 -58453.809 -58715.745 -58715.745 253.33474 253.33474 45529.64 45529.64 -135.6288 -135.6288 51000 -58457.576 -58457.576 -58715.191 -58715.191 249.1552 249.1552 45544.473 45544.473 -1574.8745 -1574.8745 Loop time of 423.383 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.606 hours/ns, 2.362 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.38 | 421.38 | 421.38 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30138 | 0.30138 | 0.30138 | 0.0 | 0.07 Output | 0.00022725 | 0.00022725 | 0.00022725 | 0.0 | 0.00 Modify | 1.516 | 1.516 | 1.516 | 0.0 | 0.36 Other | | 0.1809 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046283280428, Press = -1.93767107756022 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58457.576 -58457.576 -58715.191 -58715.191 249.1552 249.1552 45544.473 45544.473 -1574.8745 -1574.8745 52000 -58456.277 -58456.277 -58720.473 -58720.473 255.52045 255.52045 45503.625 45503.625 2242.5761 2242.5761 Loop time of 423.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.204 ns/day, 117.762 hours/ns, 2.359 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.95 | 421.95 | 421.95 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29984 | 0.29984 | 0.29984 | 0.0 | 0.07 Output | 0.00022144 | 0.00022144 | 0.00022144 | 0.0 | 0.00 Modify | 1.509 | 1.509 | 1.509 | 0.0 | 0.36 Other | | 0.1799 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.045888247179, Press = -0.243035509264186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58456.277 -58456.277 -58720.473 -58720.473 255.52045 255.52045 45503.625 45503.625 2242.5761 2242.5761 53000 -58452.857 -58452.857 -58719.936 -58719.936 258.30944 258.30944 45549.123 45549.123 -1992.3874 -1992.3874 Loop time of 420.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.711 hours/ns, 2.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.18 | 418.18 | 418.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29934 | 0.29934 | 0.29934 | 0.0 | 0.07 Output | 0.00022661 | 0.00022661 | 0.00022661 | 0.0 | 0.00 Modify | 1.4994 | 1.4994 | 1.4994 | 0.0 | 0.36 Other | | 0.1789 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.044968851436, Press = -0.434856325183477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58452.857 -58452.857 -58719.936 -58719.936 258.30944 258.30944 45549.123 45549.123 -1992.3874 -1992.3874 54000 -58460.79 -58460.79 -58717.897 -58717.897 248.66425 248.66425 45518.239 45518.239 817.1672 817.1672 Loop time of 421.144 on 1 procs for 1000 steps with 8000 atoms Performance: 0.205 ns/day, 116.984 hours/ns, 2.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 419.15 | 419.15 | 419.15 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30247 | 0.30247 | 0.30247 | 0.0 | 0.07 Output | 0.0002717 | 0.0002717 | 0.0002717 | 0.0 | 0.00 Modify | 1.5087 | 1.5087 | 1.5087 | 0.0 | 0.36 Other | | 0.1805 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.049352682897, Press = -1.47477005294155 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58460.79 -58460.79 -58717.897 -58717.897 248.66425 248.66425 45518.239 45518.239 817.1672 817.1672 55000 -58457.793 -58457.793 -58717.01 -58717.01 250.7048 250.7048 45522.361 45522.361 552.24555 552.24555 Loop time of 419.531 on 1 procs for 1000 steps with 8000 atoms Performance: 0.206 ns/day, 116.537 hours/ns, 2.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.56 | 417.56 | 417.56 9.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30089 | 0.30089 | 0.30089 | 0.0 | 0.07 Output | 0.00027022 | 0.00027022 | 0.00027022 | 0.0 | 0.00 Modify | 1.4836 | 1.4836 | 1.4836 | 0.0 | 0.37 Other | | 0.1782 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.694023991921, Press = -1.81709043082654 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58289.847 -58289.847 -58636.049 -58636.049 334.83342 334.83342 45567.756 45567.756 2067.6073 2067.6073 56000 -58288.791 -58288.791 -58634.84 -58634.84 334.68576 334.68576 45587.742 45587.742 -51.83291 -51.83291 Loop time of 403.433 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.065 hours/ns, 2.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.46 | 401.46 | 401.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30331 | 0.30331 | 0.30331 | 0.0 | 0.08 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 1.4961 | 1.4961 | 1.4961 | 0.0 | 0.37 Other | | 0.1776 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736035593847, Press = 2.17525999863222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58288.791 -58288.791 -58634.84 -58634.84 334.68576 334.68576 45587.742 45587.742 -51.83291 -51.83291 57000 -58280.748 -58280.748 -58628.734 -58628.734 336.55957 336.55957 45601.798 45601.798 -812.60659 -812.60659 Loop time of 406.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.213 ns/day, 112.831 hours/ns, 2.462 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 404.22 | 404.22 | 404.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30282 | 0.30282 | 0.30282 | 0.0 | 0.07 Output | 0.00023159 | 0.00023159 | 0.00023159 | 0.0 | 0.00 Modify | 1.488 | 1.488 | 1.488 | 0.0 | 0.37 Other | | 0.1788 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757886466213, Press = -0.697960959556646 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58280.748 -58280.748 -58628.734 -58628.734 336.55957 336.55957 45601.798 45601.798 -812.60659 -812.60659 58000 -58290.809 -58290.809 -58636.277 -58636.277 334.12369 334.12369 45575.383 45575.383 1099.8294 1099.8294 Loop time of 397.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.218 ns/day, 110.308 hours/ns, 2.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.17 | 395.17 | 395.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2988 | 0.2988 | 0.2988 | 0.0 | 0.08 Output | 0.00027265 | 0.00027265 | 0.00027265 | 0.0 | 0.00 Modify | 1.459 | 1.459 | 1.459 | 0.0 | 0.37 Other | | 0.1768 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779163428931, Press = 0.762984413235024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58290.809 -58290.809 -58636.277 -58636.277 334.12369 334.12369 45575.383 45575.383 1099.8294 1099.8294 59000 -58299.419 -58299.419 -58638.326 -58638.326 327.7782 327.7782 45601.261 45601.261 -1515.3681 -1515.3681 Loop time of 392.925 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 109.146 hours/ns, 2.545 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.01 | 391.01 | 391.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29793 | 0.29793 | 0.29793 | 0.0 | 0.08 Output | 0.00022239 | 0.00022239 | 0.00022239 | 0.0 | 0.00 Modify | 1.4378 | 1.4378 | 1.4378 | 0.0 | 0.37 Other | | 0.1745 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776805202321, Press = -0.244301934356805 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58299.419 -58299.419 -58638.326 -58638.326 327.7782 327.7782 45601.261 45601.261 -1515.3681 -1515.3681 60000 -58286.486 -58286.486 -58631.759 -58631.759 333.93554 333.93554 45566.108 45566.108 2253.4164 2253.4164 Loop time of 394.936 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.705 hours/ns, 2.532 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.01 | 393.01 | 393.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30052 | 0.30052 | 0.30052 | 0.0 | 0.08 Output | 0.00022229 | 0.00022229 | 0.00022229 | 0.0 | 0.00 Modify | 1.4511 | 1.4511 | 1.4511 | 0.0 | 0.37 Other | | 0.1749 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764943393117, Press = 0.339472248024001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58286.486 -58286.486 -58631.759 -58631.759 333.93554 333.93554 45566.108 45566.108 2253.4164 2253.4164 61000 -58295.55 -58295.55 -58638.938 -58638.938 332.11272 332.11272 45625.85 45625.85 -3778.768 -3778.768 Loop time of 399.423 on 1 procs for 1000 steps with 8000 atoms Performance: 0.216 ns/day, 110.951 hours/ns, 2.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 397.47 | 397.47 | 397.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30205 | 0.30205 | 0.30205 | 0.0 | 0.08 Output | 0.00021897 | 0.00021897 | 0.00021897 | 0.0 | 0.00 Modify | 1.4679 | 1.4679 | 1.4679 | 0.0 | 0.37 Other | | 0.1781 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746725811577, Press = 0.692864688748249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58295.55 -58295.55 -58638.938 -58638.938 332.11272 332.11272 45625.85 45625.85 -3778.768 -3778.768 62000 -58292.463 -58292.463 -58635.798 -58635.798 332.06156 332.06156 45557.311 45557.311 2992.1354 2992.1354 Loop time of 397.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.218 ns/day, 110.329 hours/ns, 2.518 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.25 | 395.25 | 395.25 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29978 | 0.29978 | 0.29978 | 0.0 | 0.08 Output | 0.00034662 | 0.00034662 | 0.00034662 | 0.0 | 0.00 Modify | 1.4544 | 1.4544 | 1.4544 | 0.0 | 0.37 Other | | 0.1756 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760708819212, Press = -1.08256841739156 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58292.463 -58292.463 -58635.798 -58635.798 332.06156 332.06156 45557.311 45557.311 2992.1354 2992.1354 63000 -58283.795 -58283.795 -58627.496 -58627.496 332.41413 332.41413 45595.365 45595.365 -334.98219 -334.98219 Loop time of 397.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.375 hours/ns, 2.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.43 | 395.43 | 395.43 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29818 | 0.29818 | 0.29818 | 0.0 | 0.08 Output | 0.00022402 | 0.00022402 | 0.00022402 | 0.0 | 0.00 Modify | 1.4476 | 1.4476 | 1.4476 | 0.0 | 0.36 Other | | 0.175 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777714920795, Press = 0.867500094636187 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58283.795 -58283.795 -58627.496 -58627.496 332.41413 332.41413 45595.365 45595.365 -334.98219 -334.98219 64000 -58295.654 -58295.654 -58637.669 -58637.669 330.78375 330.78375 45587.722 45587.722 -318.91323 -318.91323 Loop time of 397.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.416 hours/ns, 2.516 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.56 | 395.56 | 395.56 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29984 | 0.29984 | 0.29984 | 0.0 | 0.08 Output | 0.00022832 | 0.00022832 | 0.00022832 | 0.0 | 0.00 Modify | 1.4567 | 1.4567 | 1.4567 | 0.0 | 0.37 Other | | 0.1759 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264012 Ave neighs/atom = 158.00150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776333008885, Press = -0.361957453047778 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58295.654 -58295.654 -58637.669 -58637.669 330.78375 330.78375 45587.722 45587.722 -318.91323 -318.91323 65000 -58287.679 -58287.679 -58632.791 -58632.791 333.779 333.779 45582.475 45582.475 651.90551 651.90551 Loop time of 403.911 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.197 hours/ns, 2.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.94 | 401.94 | 401.94 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3028 | 0.3028 | 0.3028 | 0.0 | 0.07 Output | 0.00030972 | 0.00030972 | 0.00030972 | 0.0 | 0.00 Modify | 1.4862 | 1.4862 | 1.4862 | 0.0 | 0.37 Other | | 0.1781 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264010 Ave neighs/atom = 158.00125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746439216726, Press = 0.845950942276138 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58287.679 -58287.679 -58632.791 -58632.791 333.779 333.779 45582.475 45582.475 651.90551 651.90551 66000 -58291.831 -58291.831 -58634.353 -58634.353 331.27476 331.27476 45608.756 45608.756 -2062.8773 -2062.8773 Loop time of 393.278 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 109.244 hours/ns, 2.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.37 | 391.37 | 391.37 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29587 | 0.29587 | 0.29587 | 0.0 | 0.08 Output | 0.00022493 | 0.00022493 | 0.00022493 | 0.0 | 0.00 Modify | 1.433 | 1.433 | 1.433 | 0.0 | 0.36 Other | | 0.1744 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748606093294, Press = -0.788009173978486 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58291.831 -58291.831 -58634.353 -58634.353 331.27476 331.27476 45608.756 45608.756 -2062.8773 -2062.8773 67000 -58284.221 -58284.221 -58631.673 -58631.673 336.04243 336.04243 45542.208 45542.208 4777.0674 4777.0674 Loop time of 398.829 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.786 hours/ns, 2.507 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.87 | 396.87 | 396.87 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30558 | 0.30558 | 0.30558 | 0.0 | 0.08 Output | 0.00022658 | 0.00022658 | 0.00022658 | 0.0 | 0.00 Modify | 1.4768 | 1.4768 | 1.4768 | 0.0 | 0.37 Other | | 0.1771 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748984294861, Press = 1.12444915978762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58284.221 -58284.221 -58631.673 -58631.673 336.04243 336.04243 45542.208 45542.208 4777.0674 4777.0674 68000 -58299.828 -58299.828 -58632.091 -58632.091 321.35213 321.35213 45623.642 45623.642 -3529.635 -3529.635 Loop time of 388.295 on 1 procs for 1000 steps with 8000 atoms Performance: 0.223 ns/day, 107.860 hours/ns, 2.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.41 | 386.41 | 386.41 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29337 | 0.29337 | 0.29337 | 0.0 | 0.08 Output | 0.00030332 | 0.00030332 | 0.00030332 | 0.0 | 0.00 Modify | 1.4186 | 1.4186 | 1.4186 | 0.0 | 0.37 Other | | 0.1732 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744784005637, Press = 0.107637486266865 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58299.828 -58299.828 -58632.091 -58632.091 321.35213 321.35213 45623.642 45623.642 -3529.635 -3529.635 69000 -58286.729 -58286.729 -58633.28 -58633.28 335.17092 335.17092 45563.064 45563.064 2510.3168 2510.3168 Loop time of 390.634 on 1 procs for 1000 steps with 8000 atoms Performance: 0.221 ns/day, 108.509 hours/ns, 2.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.74 | 388.74 | 388.74 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29491 | 0.29491 | 0.29491 | 0.0 | 0.08 Output | 0.00024151 | 0.00024151 | 0.00024151 | 0.0 | 0.00 Modify | 1.4219 | 1.4219 | 1.4219 | 0.0 | 0.36 Other | | 0.1726 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7349869269, Press = -0.266360699000242 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58286.729 -58286.729 -58633.28 -58633.28 335.17092 335.17092 45563.064 45563.064 2510.3168 2510.3168 70000 -58289.559 -58289.559 -58630.058 -58630.058 329.31859 329.31859 45607.679 45607.679 -1804.7109 -1804.7109 Loop time of 397.251 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.347 hours/ns, 2.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.31 | 395.31 | 395.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30165 | 0.30165 | 0.30165 | 0.0 | 0.08 Output | 0.0003088 | 0.0003088 | 0.0003088 | 0.0 | 0.00 Modify | 1.4605 | 1.4605 | 1.4605 | 0.0 | 0.37 Other | | 0.1763 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722957192048, Press = 0.847227017456143 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58289.559 -58289.559 -58630.058 -58630.058 329.31859 329.31859 45607.679 45607.679 -1804.7109 -1804.7109 71000 -58289.878 -58289.878 -58634.611 -58634.611 333.41264 333.41264 45577.872 45577.872 1078.7556 1078.7556 Loop time of 400.035 on 1 procs for 1000 steps with 8000 atoms Performance: 0.216 ns/day, 111.121 hours/ns, 2.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.08 | 398.08 | 398.08 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30261 | 0.30261 | 0.30261 | 0.0 | 0.08 Output | 0.00022456 | 0.00022456 | 0.00022456 | 0.0 | 0.00 Modify | 1.4705 | 1.4705 | 1.4705 | 0.0 | 0.37 Other | | 0.1764 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.736343055802, Press = -0.732206674731246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58289.878 -58289.878 -58634.611 -58634.611 333.41264 333.41264 45577.872 45577.872 1078.7556 1078.7556 72000 -58278.713 -58278.713 -58626.633 -58626.633 336.49458 336.49458 45591.244 45591.244 334.77379 334.77379 Loop time of 396.696 on 1 procs for 1000 steps with 8000 atoms Performance: 0.218 ns/day, 110.193 hours/ns, 2.521 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.76 | 394.76 | 394.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29881 | 0.29881 | 0.29881 | 0.0 | 0.08 Output | 0.00027787 | 0.00027787 | 0.00027787 | 0.0 | 0.00 Modify | 1.4598 | 1.4598 | 1.4598 | 0.0 | 0.37 Other | | 0.177 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758971360877, Press = 1.72051254750243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58278.713 -58278.713 -58626.633 -58626.633 336.49458 336.49458 45591.244 45591.244 334.77379 334.77379 73000 -58286.505 -58286.505 -58634.21 -58634.21 336.28717 336.28717 45621.898 45621.898 -3018.9196 -3018.9196 Loop time of 394.207 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.502 hours/ns, 2.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.28 | 392.28 | 392.28 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30058 | 0.30058 | 0.30058 | 0.0 | 0.08 Output | 0.00030188 | 0.00030188 | 0.00030188 | 0.0 | 0.00 Modify | 1.4503 | 1.4503 | 1.4503 | 0.0 | 0.37 Other | | 0.1761 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766297379364, Press = -1.9170525775022 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58286.505 -58286.505 -58634.21 -58634.21 336.28717 336.28717 45621.898 45621.898 -3018.9196 -3018.9196 74000 -58283.815 -58283.815 -58627.951 -58627.951 332.83522 332.83522 45568.909 45568.909 2296.1183 2296.1183 Loop time of 401.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.577 hours/ns, 2.490 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.71 | 399.71 | 399.71 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30355 | 0.30355 | 0.30355 | 0.0 | 0.08 Output | 0.00028494 | 0.00028494 | 0.00028494 | 0.0 | 0.00 Modify | 1.4838 | 1.4838 | 1.4838 | 0.0 | 0.37 Other | | 0.1773 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777747033675, Press = 0.847596425554492 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58283.815 -58283.815 -58627.951 -58627.951 332.83522 332.83522 45568.909 45568.909 2296.1183 2296.1183 75000 -58296.626 -58296.626 -58636.883 -58636.883 329.08326 329.08326 45606.733 45606.733 -2029.4056 -2029.4056 Loop time of 399.197 on 1 procs for 1000 steps with 8000 atoms Performance: 0.216 ns/day, 110.888 hours/ns, 2.505 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 397.26 | 397.26 | 397.26 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30049 | 0.30049 | 0.30049 | 0.0 | 0.08 Output | 0.00022387 | 0.00022387 | 0.00022387 | 0.0 | 0.00 Modify | 1.4562 | 1.4562 | 1.4562 | 0.0 | 0.36 Other | | 0.1766 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774799356808, Press = -0.0357866520336717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58296.626 -58296.626 -58636.883 -58636.883 329.08326 329.08326 45606.733 45606.733 -2029.4056 -2029.4056 76000 -58285.437 -58285.437 -58636.847 -58636.847 339.87136 339.87136 45568.084 45568.084 1902.4904 1902.4904 Loop time of 385.358 on 1 procs for 1000 steps with 8000 atoms Performance: 0.224 ns/day, 107.044 hours/ns, 2.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.5 | 383.5 | 383.5 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29094 | 0.29094 | 0.29094 | 0.0 | 0.08 Output | 0.00027867 | 0.00027867 | 0.00027867 | 0.0 | 0.00 Modify | 1.3922 | 1.3922 | 1.3922 | 0.0 | 0.36 Other | | 0.172 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762315748749, Press = 0.173344308271016 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58285.437 -58285.437 -58636.847 -58636.847 339.87136 339.87136 45568.084 45568.084 1902.4904 1902.4904 77000 -58298.547 -58298.547 -58639.797 -58639.797 330.04489 330.04489 45615.614 45615.614 -2962.9197 -2962.9197 Loop time of 393.986 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.440 hours/ns, 2.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.06 | 392.06 | 392.06 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29984 | 0.29984 | 0.29984 | 0.0 | 0.08 Output | 0.00022333 | 0.00022333 | 0.00022333 | 0.0 | 0.00 Modify | 1.4516 | 1.4516 | 1.4516 | 0.0 | 0.37 Other | | 0.1764 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760235704358, Press = 0.733408626503383 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58298.547 -58298.547 -58639.797 -58639.797 330.04489 330.04489 45615.614 45615.614 -2962.9197 -2962.9197 78000 -58286.39 -58286.39 -58629.778 -58629.778 332.11213 332.11213 45557.519 45557.519 3244.9794 3244.9794 Loop time of 389.655 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 108.238 hours/ns, 2.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.76 | 387.76 | 387.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29721 | 0.29721 | 0.29721 | 0.0 | 0.08 Output | 0.00027167 | 0.00027167 | 0.00027167 | 0.0 | 0.00 Modify | 1.4224 | 1.4224 | 1.4224 | 0.0 | 0.37 Other | | 0.1742 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.750611084684, Press = -1.58785469839793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58286.39 -58286.39 -58629.778 -58629.778 332.11213 332.11213 45557.519 45557.519 3244.9794 3244.9794 79000 -58289.663 -58289.663 -58633.657 -58633.657 332.69766 332.69766 45590.1 45590.1 -96.797039 -96.797039 Loop time of 379.251 on 1 procs for 1000 steps with 8000 atoms Performance: 0.228 ns/day, 105.347 hours/ns, 2.637 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 377.42 | 377.42 | 377.42 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29006 | 0.29006 | 0.29006 | 0.0 | 0.08 Output | 0.00022671 | 0.00022671 | 0.00022671 | 0.0 | 0.00 Modify | 1.3714 | 1.3714 | 1.3714 | 0.0 | 0.36 Other | | 0.1699 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746718702951, Press = 1.28832355904559 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58289.663 -58289.663 -58633.657 -58633.657 332.69766 332.69766 45590.1 45590.1 -96.797039 -96.797039 80000 -58284.377 -58284.377 -58630.162 -58630.162 334.43085 334.43085 45600.037 45600.037 -994.21027 -994.21027 Loop time of 381.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.227 ns/day, 105.922 hours/ns, 2.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.48 | 379.48 | 379.48 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28968 | 0.28968 | 0.28968 | 0.0 | 0.08 Output | 0.00022246 | 0.00022246 | 0.00022246 | 0.0 | 0.00 Modify | 1.3757 | 1.3757 | 1.3757 | 0.0 | 0.36 Other | | 0.1705 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753886374655, Press = -0.511257013793794 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58284.377 -58284.377 -58630.162 -58630.162 334.43085 334.43085 45600.037 45600.037 -994.21027 -994.21027 81000 -58291.666 -58291.666 -58633.342 -58633.342 330.45659 330.45659 45569.467 45569.467 1874.7251 1874.7251 Loop time of 383.012 on 1 procs for 1000 steps with 8000 atoms Performance: 0.226 ns/day, 106.392 hours/ns, 2.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.16 | 381.16 | 381.16 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2907 | 0.2907 | 0.2907 | 0.0 | 0.08 Output | 0.00022484 | 0.00022484 | 0.00022484 | 0.0 | 0.00 Modify | 1.3873 | 1.3873 | 1.3873 | 0.0 | 0.36 Other | | 0.1715 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.767549653226, Press = 0.846262844723382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -58291.666 -58291.666 -58633.342 -58633.342 330.45659 330.45659 45569.467 45569.467 1874.7251 1874.7251 82000 -58286.094 -58286.094 -58628.086 -58628.086 330.76197 330.76197 45620.598 45620.598 -2827.272 -2827.272 Loop time of 390.833 on 1 procs for 1000 steps with 8000 atoms Performance: 0.221 ns/day, 108.565 hours/ns, 2.559 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.94 | 388.94 | 388.94 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29698 | 0.29698 | 0.29698 | 0.0 | 0.08 Output | 0.00028679 | 0.00028679 | 0.00028679 | 0.0 | 0.00 Modify | 1.4186 | 1.4186 | 1.4186 | 0.0 | 0.36 Other | | 0.1743 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.784540219379, Press = -0.149574965900152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -58286.094 -58286.094 -58628.086 -58628.086 330.76197 330.76197 45620.598 45620.598 -2827.272 -2827.272 83000 -58292.907 -58292.907 -58632.673 -58632.673 328.60837 328.60837 45537.567 45537.567 4935.6201 4935.6201 Loop time of 400.537 on 1 procs for 1000 steps with 8000 atoms Performance: 0.216 ns/day, 111.260 hours/ns, 2.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.58 | 398.58 | 398.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30194 | 0.30194 | 0.30194 | 0.0 | 0.08 Output | 0.00030196 | 0.00030196 | 0.00030196 | 0.0 | 0.00 Modify | 1.4751 | 1.4751 | 1.4751 | 0.0 | 0.37 Other | | 0.1776 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774866800649, Press = 0.0915045956451474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -58292.907 -58292.907 -58632.673 -58632.673 328.60837 328.60837 45537.567 45537.567 4935.6201 4935.6201 84000 -58283.991 -58283.991 -58627.798 -58627.798 332.51779 332.51779 45632.73 45632.73 -3937.7639 -3937.7639 Loop time of 384.048 on 1 procs for 1000 steps with 8000 atoms Performance: 0.225 ns/day, 106.680 hours/ns, 2.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.2 | 382.2 | 382.2 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29071 | 0.29071 | 0.29071 | 0.0 | 0.08 Output | 0.00022457 | 0.00022457 | 0.00022457 | 0.0 | 0.00 Modify | 1.3869 | 1.3869 | 1.3869 | 0.0 | 0.36 Other | | 0.1712 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775634500635, Press = 1.0983413842383 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -58283.991 -58283.991 -58627.798 -58627.798 332.51779 332.51779 45632.73 45632.73 -3937.7639 -3937.7639 85000 -58285.303 -58285.303 -58631.922 -58631.922 335.23706 335.23706 45583.729 45583.729 837.5071 837.5071 Loop time of 389.714 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 108.254 hours/ns, 2.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.83 | 387.83 | 387.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2968 | 0.2968 | 0.2968 | 0.0 | 0.08 Output | 0.00027676 | 0.00027676 | 0.00027676 | 0.0 | 0.00 Modify | 1.4168 | 1.4168 | 1.4168 | 0.0 | 0.36 Other | | 0.1733 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.781061820649, Press = -0.168127382492043 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -58285.303 -58285.303 -58631.922 -58631.922 335.23706 335.23706 45583.729 45583.729 837.5071 837.5071 86000 -58289.065 -58289.065 -58634.5 -58634.5 334.09147 334.09147 45587.506 45587.506 107.54195 107.54195 Loop time of 390.528 on 1 procs for 1000 steps with 8000 atoms Performance: 0.221 ns/day, 108.480 hours/ns, 2.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.63 | 388.63 | 388.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29704 | 0.29704 | 0.29704 | 0.0 | 0.08 Output | 0.00022282 | 0.00022282 | 0.00022282 | 0.0 | 0.00 Modify | 1.4259 | 1.4259 | 1.4259 | 0.0 | 0.37 Other | | 0.1732 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264012 Ave neighs/atom = 158.00150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806736454548, Press = 0.693842064585937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -58289.065 -58289.065 -58634.5 -58634.5 334.09147 334.09147 45587.506 45587.506 107.54195 107.54195 87000 -58286.533 -58286.533 -58635.181 -58635.181 337.19939 337.19939 45596.6 45596.6 -668.48486 -668.48486 Loop time of 388.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 107.886 hours/ns, 2.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.52 | 386.52 | 386.52 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29371 | 0.29371 | 0.29371 | 0.0 | 0.08 Output | 0.00022361 | 0.00022361 | 0.00022361 | 0.0 | 0.00 Modify | 1.4053 | 1.4053 | 1.4053 | 0.0 | 0.36 Other | | 0.1722 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.807092178361, Press = -0.30241093265089 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -58286.533 -58286.533 -58635.181 -58635.181 337.19939 337.19939 45596.6 45596.6 -668.48486 -668.48486 88000 -58294.227 -58294.227 -58635.766 -58635.766 330.32388 330.32388 45557.823 45557.823 2877.7458 2877.7458 Loop time of 393.153 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 109.209 hours/ns, 2.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.25 | 391.25 | 391.25 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29439 | 0.29439 | 0.29439 | 0.0 | 0.07 Output | 0.00031263 | 0.00031263 | 0.00031263 | 0.0 | 0.00 Modify | 1.4344 | 1.4344 | 1.4344 | 0.0 | 0.36 Other | | 0.1749 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795685327745, Press = 0.972986221925918 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -58294.227 -58294.227 -58635.766 -58635.766 330.32388 330.32388 45557.823 45557.823 2877.7458 2877.7458 89000 -58284.425 -58284.425 -58632.527 -58632.527 336.67124 336.67124 45637.656 45637.656 -4537.2202 -4537.2202 Loop time of 386.836 on 1 procs for 1000 steps with 8000 atoms Performance: 0.223 ns/day, 107.454 hours/ns, 2.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.97 | 384.97 | 384.97 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29664 | 0.29664 | 0.29664 | 0.0 | 0.08 Output | 0.00022356 | 0.00022356 | 0.00022356 | 0.0 | 0.00 Modify | 1.4007 | 1.4007 | 1.4007 | 0.0 | 0.36 Other | | 0.1722 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800648190785, Press = -0.153544603368219 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -58284.425 -58284.425 -58632.527 -58632.527 336.67124 336.67124 45637.656 45637.656 -4537.2202 -4537.2202 90000 -58289.627 -58289.627 -58634.765 -58634.765 333.80467 333.80467 45556.213 45556.213 3154.7676 3154.7676 Loop time of 390.391 on 1 procs for 1000 steps with 8000 atoms Performance: 0.221 ns/day, 108.442 hours/ns, 2.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.49 | 388.49 | 388.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29623 | 0.29623 | 0.29623 | 0.0 | 0.08 Output | 0.00026919 | 0.00026919 | 0.00026919 | 0.0 | 0.00 Modify | 1.4324 | 1.4324 | 1.4324 | 0.0 | 0.37 Other | | 0.1754 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813261445925, Press = 0.189654411900517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -58289.627 -58289.627 -58634.765 -58634.765 333.80467 333.80467 45556.213 45556.213 3154.7676 3154.7676 91000 -58288.087 -58288.087 -58632.848 -58632.848 333.43978 333.43978 45611.211 45611.211 -2176.7954 -2176.7954 Loop time of 392.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 108.947 hours/ns, 2.550 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.31 | 390.31 | 390.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29879 | 0.29879 | 0.29879 | 0.0 | 0.08 Output | 0.00022157 | 0.00022157 | 0.00022157 | 0.0 | 0.00 Modify | 1.4295 | 1.4295 | 1.4295 | 0.0 | 0.36 Other | | 0.174 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832319645076, Press = 0.671125276772292 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -58288.087 -58288.087 -58632.848 -58632.848 333.43978 333.43978 45611.211 45611.211 -2176.7954 -2176.7954 92000 -58286.043 -58286.043 -58629.265 -58629.265 331.95237 331.95237 45575.949 45575.949 1357.4364 1357.4364 Loop time of 403.889 on 1 procs for 1000 steps with 8000 atoms Performance: 0.214 ns/day, 112.191 hours/ns, 2.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 401.9 | 401.9 | 401.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30861 | 0.30861 | 0.30861 | 0.0 | 0.08 Output | 0.00022764 | 0.00022764 | 0.00022764 | 0.0 | 0.00 Modify | 1.4979 | 1.4979 | 1.4979 | 0.0 | 0.37 Other | | 0.1809 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.830166296821, Press = -0.420507391152742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -58286.043 -58286.043 -58629.265 -58629.265 331.95237 331.95237 45575.949 45575.949 1357.4364 1357.4364 93000 -58287.094 -58287.094 -58633.009 -58633.009 334.55645 334.55645 45592.831 45592.831 -249.2998 -249.2998 Loop time of 394.166 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.491 hours/ns, 2.537 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.24 | 392.24 | 392.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3005 | 0.3005 | 0.3005 | 0.0 | 0.08 Output | 0.00022169 | 0.00022169 | 0.00022169 | 0.0 | 0.00 Modify | 1.4524 | 1.4524 | 1.4524 | 0.0 | 0.37 Other | | 0.1759 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847747280319, Press = 0.886372883648194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -58287.094 -58287.094 -58633.009 -58633.009 334.55645 334.55645 45592.831 45592.831 -249.2998 -249.2998 94000 -58289.296 -58289.296 -58633.559 -58633.559 332.958 332.958 45601.693 45601.693 -1115.1746 -1115.1746 Loop time of 394.518 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.588 hours/ns, 2.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.58 | 392.58 | 392.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30281 | 0.30281 | 0.30281 | 0.0 | 0.08 Output | 0.00027799 | 0.00027799 | 0.00027799 | 0.0 | 0.00 Modify | 1.4551 | 1.4551 | 1.4551 | 0.0 | 0.37 Other | | 0.1764 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857208190949, Press = -0.831488801807815 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -58289.296 -58289.296 -58633.559 -58633.559 332.958 332.958 45601.693 45601.693 -1115.1746 -1115.1746 95000 -58287.485 -58287.485 -58633.566 -58633.566 334.71707 334.71707 45552.759 45552.759 3674.5002 3674.5002 Loop time of 390.209 on 1 procs for 1000 steps with 8000 atoms Performance: 0.221 ns/day, 108.391 hours/ns, 2.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.33 | 388.33 | 388.33 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29562 | 0.29562 | 0.29562 | 0.0 | 0.08 Output | 0.00026986 | 0.00026986 | 0.00026986 | 0.0 | 0.00 Modify | 1.4126 | 1.4126 | 1.4126 | 0.0 | 0.36 Other | | 0.1736 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867335075737, Press = 1.46101352313185 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -58287.485 -58287.485 -58633.566 -58633.566 334.71707 334.71707 45552.759 45552.759 3674.5002 3674.5002 96000 -58287.707 -58287.707 -58636.07 -58636.07 336.92385 336.92385 45615.291 45615.291 -2549.6022 -2549.6022 Loop time of 401.038 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.400 hours/ns, 2.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.08 | 399.08 | 399.08 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30505 | 0.30505 | 0.30505 | 0.0 | 0.08 Output | 0.0003054 | 0.0003054 | 0.0003054 | 0.0 | 0.00 Modify | 1.4713 | 1.4713 | 1.4713 | 0.0 | 0.37 Other | | 0.1772 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.866784500417, Press = -0.0863621412808997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -58287.707 -58287.707 -58636.07 -58636.07 336.92385 336.92385 45615.291 45615.291 -2549.6022 -2549.6022 97000 -58289.374 -58289.374 -58637.598 -58637.598 336.78991 336.78991 45569.53 45569.53 1695.3968 1695.3968 Loop time of 390.081 on 1 procs for 1000 steps with 8000 atoms Performance: 0.221 ns/day, 108.356 hours/ns, 2.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.19 | 388.19 | 388.19 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29632 | 0.29632 | 0.29632 | 0.0 | 0.08 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 1.4212 | 1.4212 | 1.4212 | 0.0 | 0.36 Other | | 0.1738 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.877161679827, Press = 0.292484093565769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -58289.374 -58289.374 -58637.598 -58637.598 336.78991 336.78991 45569.53 45569.53 1695.3968 1695.3968 98000 -58281.607 -58281.607 -58628.716 -58628.716 335.71177 335.71177 45607.554 45607.554 -1634.4279 -1634.4279 Loop time of 392.509 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 109.030 hours/ns, 2.548 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.61 | 390.61 | 390.61 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29716 | 0.29716 | 0.29716 | 0.0 | 0.08 Output | 0.00023267 | 0.00023267 | 0.00023267 | 0.0 | 0.00 Modify | 1.4279 | 1.4279 | 1.4279 | 0.0 | 0.36 Other | | 0.1744 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889911669327, Press = 0.450639902034328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -58281.607 -58281.607 -58628.716 -58628.716 335.71177 335.71177 45607.554 45607.554 -1634.4279 -1634.4279 99000 -58292.598 -58292.598 -58636.275 -58636.275 332.39139 332.39139 45568.744 45568.744 1828.4447 1828.4447 Loop time of 387.549 on 1 procs for 1000 steps with 8000 atoms Performance: 0.223 ns/day, 107.653 hours/ns, 2.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.67 | 385.67 | 385.67 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29502 | 0.29502 | 0.29502 | 0.0 | 0.08 Output | 0.00028848 | 0.00028848 | 0.00028848 | 0.0 | 0.00 Modify | 1.4147 | 1.4147 | 1.4147 | 0.0 | 0.37 Other | | 0.1728 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904514737122, Press = -0.286609590873905 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -58292.598 -58292.598 -58636.275 -58636.275 332.39139 332.39139 45568.744 45568.744 1828.4447 1828.4447 100000 -58292.178 -58292.178 -58633.953 -58633.953 330.55146 330.55146 45604.282 45604.282 -1623.3274 -1623.3274 Loop time of 401.204 on 1 procs for 1000 steps with 8000 atoms Performance: 0.215 ns/day, 111.446 hours/ns, 2.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.24 | 399.24 | 399.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30369 | 0.30369 | 0.30369 | 0.0 | 0.08 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 1.4771 | 1.4771 | 1.4771 | 0.0 | 0.37 Other | | 0.1784 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912886103506, Press = 1.76962055138925 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -58292.178 -58292.178 -58633.953 -58633.953 330.55146 330.55146 45604.282 45604.282 -1623.3274 -1623.3274 101000 -58286.992 -58286.992 -58632.018 -58632.018 333.6958 333.6958 45593.853 45593.853 -305.19681 -305.19681 Loop time of 389.737 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 108.260 hours/ns, 2.566 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.84 | 387.84 | 387.84 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2964 | 0.2964 | 0.2964 | 0.0 | 0.08 Output | 0.00022558 | 0.00022558 | 0.00022558 | 0.0 | 0.00 Modify | 1.4247 | 1.4247 | 1.4247 | 0.0 | 0.37 Other | | 0.1732 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901851895662, Press = -0.572756888080446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -58286.992 -58286.992 -58632.018 -58632.018 333.6958 333.6958 45593.853 45593.853 -305.19681 -305.19681 102000 -58297.059 -58297.059 -58642.74 -58642.74 334.32991 334.32991 45572.681 45572.681 1036.2665 1036.2665 Loop time of 386.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.223 ns/day, 107.483 hours/ns, 2.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.05 | 385.05 | 385.05 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29519 | 0.29519 | 0.29519 | 0.0 | 0.08 Output | 0.0002263 | 0.0002263 | 0.0002263 | 0.0 | 0.00 Modify | 1.422 | 1.422 | 1.422 | 0.0 | 0.37 Other | | 0.1731 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890742569737, Press = 0.787306342761193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -58297.059 -58297.059 -58642.74 -58642.74 334.32991 334.32991 45572.681 45572.681 1036.2665 1036.2665 103000 -58289.931 -58289.931 -58634.978 -58634.978 333.71688 333.71688 45607.644 45607.644 -2005.7295 -2005.7295 Loop time of 389.374 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 108.159 hours/ns, 2.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.49 | 387.49 | 387.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29715 | 0.29715 | 0.29715 | 0.0 | 0.08 Output | 0.00022512 | 0.00022512 | 0.00022512 | 0.0 | 0.00 Modify | 1.4185 | 1.4185 | 1.4185 | 0.0 | 0.36 Other | | 0.173 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887290078537, Press = -0.125212082863266 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -58289.931 -58289.931 -58634.978 -58634.978 333.71688 333.71688 45607.644 45607.644 -2005.7295 -2005.7295 104000 -58283.824 -58283.824 -58629.771 -58629.771 334.5876 334.5876 45562.295 45562.295 2674.5307 2674.5307 Loop time of 393.473 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 109.298 hours/ns, 2.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.58 | 391.58 | 391.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29628 | 0.29628 | 0.29628 | 0.0 | 0.08 Output | 0.0002252 | 0.0002252 | 0.0002252 | 0.0 | 0.00 Modify | 1.4242 | 1.4242 | 1.4242 | 0.0 | 0.36 Other | | 0.1746 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.892832526116, Press = 0.435175010989381 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -58283.824 -58283.824 -58629.771 -58629.771 334.5876 334.5876 45562.295 45562.295 2674.5307 2674.5307 105000 -58289.466 -58289.466 -58635.198 -58635.198 334.38001 334.38001 45647.453 45647.453 -5685.504 -5685.504 Loop time of 386.367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.224 ns/day, 107.324 hours/ns, 2.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.49 | 384.49 | 384.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29315 | 0.29315 | 0.29315 | 0.0 | 0.08 Output | 0.00027681 | 0.00027681 | 0.00027681 | 0.0 | 0.00 Modify | 1.4101 | 1.4101 | 1.4101 | 0.0 | 0.36 Other | | 0.1712 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264010 Ave neighs/atom = 158.00125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903419751478, Press = 0.52271158888493 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -58289.466 -58289.466 -58635.198 -58635.198 334.38001 334.38001 45647.453 45647.453 -5685.504 -5685.504 106000 -58286.098 -58286.098 -58630.206 -58630.206 332.80853 332.80853 45555.029 45555.029 3369.113 3369.113 Loop time of 398.297 on 1 procs for 1000 steps with 8000 atoms Performance: 0.217 ns/day, 110.638 hours/ns, 2.511 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.34 | 396.34 | 396.34 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30483 | 0.30483 | 0.30483 | 0.0 | 0.08 Output | 0.00022752 | 0.00022752 | 0.00022752 | 0.0 | 0.00 Modify | 1.4737 | 1.4737 | 1.4737 | 0.0 | 0.37 Other | | 0.1764 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924595492711, Press = -0.333990709391335 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -58286.098 -58286.098 -58630.206 -58630.206 332.80853 332.80853 45555.029 45555.029 3369.113 3369.113 107000 -58284.492 -58284.492 -58631.602 -58631.602 335.71144 335.71144 45600.098 45600.098 -929.55981 -929.55981 Loop time of 383.804 on 1 procs for 1000 steps with 8000 atoms Performance: 0.225 ns/day, 106.612 hours/ns, 2.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.95 | 381.95 | 381.95 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29366 | 0.29366 | 0.29366 | 0.0 | 0.08 Output | 0.00023264 | 0.00023264 | 0.00023264 | 0.0 | 0.00 Modify | 1.3885 | 1.3885 | 1.3885 | 0.0 | 0.36 Other | | 0.1716 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927270751805, Press = 0.728923396408659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -58284.492 -58284.492 -58631.602 -58631.602 335.71144 335.71144 45600.098 45600.098 -929.55981 -929.55981 108000 -58298.518 -58298.518 -58638.984 -58638.984 329.2865 329.2865 45585.132 45585.132 249.13585 249.13585 Loop time of 383.386 on 1 procs for 1000 steps with 8000 atoms Performance: 0.225 ns/day, 106.496 hours/ns, 2.608 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.53 | 381.53 | 381.53 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29387 | 0.29387 | 0.29387 | 0.0 | 0.08 Output | 0.00022426 | 0.00022426 | 0.00022426 | 0.0 | 0.00 Modify | 1.3927 | 1.3927 | 1.3927 | 0.0 | 0.36 Other | | 0.1723 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264014 Ave neighs/atom = 158.00175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917961859988, Press = -0.185874968009793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -58298.518 -58298.518 -58638.984 -58638.984 329.2865 329.2865 45585.132 45585.132 249.13585 249.13585 109000 -58287.926 -58287.926 -58634.973 -58634.973 335.65119 335.65119 45579.3 45579.3 1007.02 1007.02 Loop time of 386.146 on 1 procs for 1000 steps with 8000 atoms Performance: 0.224 ns/day, 107.263 hours/ns, 2.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.29 | 384.29 | 384.29 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29288 | 0.29288 | 0.29288 | 0.0 | 0.08 Output | 0.00028356 | 0.00028356 | 0.00028356 | 0.0 | 0.00 Modify | 1.394 | 1.394 | 1.394 | 0.0 | 0.36 Other | | 0.1725 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914997373398, Press = 0.909637816853848 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -58287.926 -58287.926 -58634.973 -58634.973 335.65119 335.65119 45579.3 45579.3 1007.02 1007.02 110000 -58292.317 -58292.317 -58634.657 -58634.657 331.09856 331.09856 45626.958 45626.958 -3679.1379 -3679.1379 Loop time of 380.884 on 1 procs for 1000 steps with 8000 atoms Performance: 0.227 ns/day, 105.801 hours/ns, 2.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.06 | 379.06 | 379.06 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28771 | 0.28771 | 0.28771 | 0.0 | 0.08 Output | 0.00022442 | 0.00022442 | 0.00022442 | 0.0 | 0.00 Modify | 1.3635 | 1.3635 | 1.3635 | 0.0 | 0.36 Other | | 0.1706 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.901264551535, Press = -0.680092863200546 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -58292.317 -58292.317 -58634.657 -58634.657 331.09856 331.09856 45626.958 45626.958 -3679.1379 -3679.1379 111000 -58291.839 -58291.839 -58635.931 -58635.931 332.7927 332.7927 45530.091 45530.091 5527.6246 5527.6246 Loop time of 387.287 on 1 procs for 1000 steps with 8000 atoms Performance: 0.223 ns/day, 107.580 hours/ns, 2.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.4 | 385.4 | 385.4 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29738 | 0.29738 | 0.29738 | 0.0 | 0.08 Output | 0.00027796 | 0.00027796 | 0.00027796 | 0.0 | 0.00 Modify | 1.4122 | 1.4122 | 1.4122 | 0.0 | 0.36 Other | | 0.1731 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.906874861918, Press = 0.834971060683402 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -58291.839 -58291.839 -58635.931 -58635.931 332.7927 332.7927 45530.091 45530.091 5527.6246 5527.6246 112000 -58285.12 -58285.12 -58630.484 -58630.484 334.02324 334.02324 45615.975 45615.975 -2317.6326 -2317.6326 Loop time of 385.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.224 ns/day, 107.092 hours/ns, 2.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.67 | 383.67 | 383.67 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29462 | 0.29462 | 0.29462 | 0.0 | 0.08 Output | 0.00022624 | 0.00022624 | 0.00022624 | 0.0 | 0.00 Modify | 1.3954 | 1.3954 | 1.3954 | 0.0 | 0.36 Other | | 0.1717 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923242502015, Press = 0.323460712419755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -58285.12 -58285.12 -58630.484 -58630.484 334.02324 334.02324 45615.975 45615.975 -2317.6326 -2317.6326 113000 -58287.54 -58287.54 -58633.374 -58633.374 334.47839 334.47839 45570.869 45570.869 1703.8456 1703.8456 Loop time of 386.139 on 1 procs for 1000 steps with 8000 atoms Performance: 0.224 ns/day, 107.261 hours/ns, 2.590 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.27 | 384.27 | 384.27 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29266 | 0.29266 | 0.29266 | 0.0 | 0.08 Output | 0.00023129 | 0.00023129 | 0.00023129 | 0.0 | 0.00 Modify | 1.4002 | 1.4002 | 1.4002 | 0.0 | 0.36 Other | | 0.1718 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93273780562, Press = 0.0126367763832834 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -58287.54 -58287.54 -58633.374 -58633.374 334.47839 334.47839 45570.869 45570.869 1703.8456 1703.8456 114000 -58294.288 -58294.288 -58635.657 -58635.657 330.15991 330.15991 45599.232 45599.232 -1214.6544 -1214.6544 Loop time of 389.855 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 108.293 hours/ns, 2.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 387.97 | 387.97 | 387.97 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29519 | 0.29519 | 0.29519 | 0.0 | 0.08 Output | 0.00027766 | 0.00027766 | 0.00027766 | 0.0 | 0.00 Modify | 1.4145 | 1.4145 | 1.4145 | 0.0 | 0.36 Other | | 0.1735 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942925486292, Press = 0.796141509341221 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -58294.288 -58294.288 -58635.657 -58635.657 330.15991 330.15991 45599.232 45599.232 -1214.6544 -1214.6544 115000 -58289.197 -58289.197 -58634.395 -58634.395 333.86278 333.86278 45586.487 45586.487 142.6779 142.6779 Loop time of 395.352 on 1 procs for 1000 steps with 8000 atoms Performance: 0.219 ns/day, 109.820 hours/ns, 2.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.42 | 393.42 | 393.42 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30105 | 0.30105 | 0.30105 | 0.0 | 0.08 Output | 0.00022762 | 0.00022762 | 0.00022762 | 0.0 | 0.00 Modify | 1.4596 | 1.4596 | 1.4596 | 0.0 | 0.37 Other | | 0.1758 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94176081431, Press = -0.494818895977606 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -58289.197 -58289.197 -58634.395 -58634.395 333.86278 333.86278 45586.487 45586.487 142.6779 142.6779 116000 -58287.818 -58287.818 -58633.932 -58633.932 334.74892 334.74892 45571.373 45571.373 1719.7005 1719.7005 Loop time of 383.857 on 1 procs for 1000 steps with 8000 atoms Performance: 0.225 ns/day, 106.627 hours/ns, 2.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.99 | 381.99 | 381.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29244 | 0.29244 | 0.29244 | 0.0 | 0.08 Output | 0.0003 | 0.0003 | 0.0003 | 0.0 | 0.00 Modify | 1.3974 | 1.3974 | 1.3974 | 0.0 | 0.36 Other | | 0.1728 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929088279876, Press = 1.44213779149932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -58287.818 -58287.818 -58633.932 -58633.932 334.74892 334.74892 45571.373 45571.373 1719.7005 1719.7005 117000 -58296.442 -58296.442 -58635.441 -58635.441 327.86675 327.86675 45610.255 45610.255 -2269.906 -2269.906 Loop time of 387.716 on 1 procs for 1000 steps with 8000 atoms Performance: 0.223 ns/day, 107.699 hours/ns, 2.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.84 | 385.84 | 385.84 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29584 | 0.29584 | 0.29584 | 0.0 | 0.08 Output | 0.00022693 | 0.00022693 | 0.00022693 | 0.0 | 0.00 Modify | 1.4115 | 1.4115 | 1.4115 | 0.0 | 0.36 Other | | 0.172 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922596428926, Press = -0.247772495863846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -58296.442 -58296.442 -58635.441 -58635.441 327.86675 327.86675 45610.255 45610.255 -2269.906 -2269.906 118000 -58290.509 -58290.509 -58635.181 -58635.181 333.35448 333.35448 45571.639 45571.639 1550.4861 1550.4861 Loop time of 381.314 on 1 procs for 1000 steps with 8000 atoms Performance: 0.227 ns/day, 105.921 hours/ns, 2.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.49 | 379.49 | 379.49 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28913 | 0.28913 | 0.28913 | 0.0 | 0.08 Output | 0.00022716 | 0.00022716 | 0.00022716 | 0.0 | 0.00 Modify | 1.3672 | 1.3672 | 1.3672 | 0.0 | 0.36 Other | | 0.1706 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264004 Ave neighs/atom = 158.00050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923935342538, Press = 0.483772139191174 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -58290.509 -58290.509 -58635.181 -58635.181 333.35448 333.35448 45571.639 45571.639 1550.4861 1550.4861 119000 -58278.393 -58278.393 -58626.739 -58626.739 336.90739 336.90739 45612.104 45612.104 -1889.2075 -1889.2075 Loop time of 383.274 on 1 procs for 1000 steps with 8000 atoms Performance: 0.225 ns/day, 106.465 hours/ns, 2.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.43 | 381.43 | 381.43 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29145 | 0.29145 | 0.29145 | 0.0 | 0.08 Output | 0.00026874 | 0.00026874 | 0.00026874 | 0.0 | 0.00 Modify | 1.3822 | 1.3822 | 1.3822 | 0.0 | 0.36 Other | | 0.171 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930441063804, Press = 0.270789022495433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -58278.393 -58278.393 -58626.739 -58626.739 336.90739 336.90739 45612.104 45612.104 -1889.2075 -1889.2075 120000 -58290.895 -58290.895 -58632.733 -58632.733 330.61353 330.61353 45564.704 45564.704 2260.4382 2260.4382 Loop time of 393.522 on 1 procs for 1000 steps with 8000 atoms Performance: 0.220 ns/day, 109.312 hours/ns, 2.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 391.59 | 391.59 | 391.59 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30151 | 0.30151 | 0.30151 | 0.0 | 0.08 Output | 0.00027998 | 0.00027998 | 0.00027998 | 0.0 | 0.00 Modify | 1.4487 | 1.4487 | 1.4487 | 0.0 | 0.37 Other | | 0.1762 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942832942126, Press = 0.0830922795262801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -58290.895 -58290.895 -58632.733 -58632.733 330.61353 330.61353 45564.704 45564.704 2260.4382 2260.4382 121000 -58283.593 -58283.593 -58631.298 -58631.298 336.28796 336.28796 45625.571 45625.571 -3294.758 -3294.758 Loop time of 388.377 on 1 procs for 1000 steps with 8000 atoms Performance: 0.222 ns/day, 107.883 hours/ns, 2.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 386.49 | 386.49 | 386.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29501 | 0.29501 | 0.29501 | 0.0 | 0.08 Output | 0.00022551 | 0.00022551 | 0.00022551 | 0.0 | 0.00 Modify | 1.4175 | 1.4175 | 1.4175 | 0.0 | 0.36 Other | | 0.1732 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.956904384828, Press = 1.23765757354596 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -58283.593 -58283.593 -58631.298 -58631.298 336.28796 336.28796 45625.571 45625.571 -3294.758 -3294.758 122000 -58285.712 -58285.712 -58629.549 -58629.549 332.54681 332.54681 45583.668 45583.668 611.82726 611.82726 Loop time of 382.288 on 1 procs for 1000 steps with 8000 atoms Performance: 0.226 ns/day, 106.191 hours/ns, 2.616 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.44 | 380.44 | 380.44 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29199 | 0.29199 | 0.29199 | 0.0 | 0.08 Output | 0.00022177 | 0.00022177 | 0.00022177 | 0.0 | 0.00 Modify | 1.3806 | 1.3806 | 1.3806 | 0.0 | 0.36 Other | | 0.1713 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95478842523, Press = -0.744187238429899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -58285.712 -58285.712 -58629.549 -58629.549 332.54681 332.54681 45583.668 45583.668 611.82726 611.82726 123000 -58295.413 -58295.413 -58637.62 -58637.62 330.97071 330.97071 45579.121 45579.121 683.45807 683.45807 Loop time of 385.335 on 1 procs for 1000 steps with 8000 atoms Performance: 0.224 ns/day, 107.038 hours/ns, 2.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.47 | 383.47 | 383.47 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29239 | 0.29239 | 0.29239 | 0.0 | 0.08 Output | 0.00027616 | 0.00027616 | 0.00027616 | 0.0 | 0.00 Modify | 1.3958 | 1.3958 | 1.3958 | 0.0 | 0.36 Other | | 0.1725 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+06 ave 1.264e+06 max 1.264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264002 Ave neighs/atom = 158.00025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944040109819, Press = 0.895186023782554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -58295.413 -58295.413 -58637.62 -58637.62 330.97071 330.97071 45579.121 45579.121 683.45807 683.45807 124000 -58288.312 -58288.312 -58633.697 -58633.697 334.04335 334.04335 45604.379 45604.379 -1388.4056 -1388.4056 Loop time of 386.451 on 1 procs for 1000 steps with 8000 atoms Performance: 0.224 ns/day, 107.348 hours/ns, 2.588 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.58 | 384.58 | 384.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29514 | 0.29514 | 0.29514 | 0.0 | 0.08 Output | 0.00027454 | 0.00027454 | 0.00027454 | 0.0 | 0.00 Modify | 1.3993 | 1.3993 | 1.3993 | 0.0 | 0.36 Other | | 0.1733 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264008 Ave neighs/atom = 158.00100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93837413366, Press = -0.158080862040624 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -58288.312 -58288.312 -58633.697 -58633.697 334.04335 334.04335 45604.379 45604.379 -1388.4056 -1388.4056 125000 -58282.169 -58282.169 -58630.134 -58630.134 336.53862 336.53862 45567.931 45567.931 2272.7242 2272.7242 Loop time of 387.772 on 1 procs for 1000 steps with 8000 atoms Performance: 0.223 ns/day, 107.715 hours/ns, 2.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.9 | 385.9 | 385.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29474 | 0.29474 | 0.29474 | 0.0 | 0.08 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.00 Modify | 1.406 | 1.406 | 1.406 | 0.0 | 0.36 Other | | 0.1744 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26400e+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 = 158.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934858460737, Press = 0.641386087927454 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -58282.169 -58282.169 -58630.134 -58630.134 336.53862 336.53862 45567.931 45567.931 2272.7242 2272.7242 126000 -58289.005 -58289.005 -58631.913 -58631.913 331.64808 331.64808 45626.893 45626.893 -3617.0708 -3617.0708 Loop time of 381.962 on 1 procs for 1000 steps with 8000 atoms Performance: 0.226 ns/day, 106.101 hours/ns, 2.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.11 | 380.11 | 380.11 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29332 | 0.29332 | 0.29332 | 0.0 | 0.08 Output | 0.00027786 | 0.00027786 | 0.00027786 | 0.0 | 0.00 Modify | 1.3847 | 1.3847 | 1.3847 | 0.0 | 0.36 Other | | 0.1706 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264010 Ave neighs/atom = 158.00125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940928365872, Press = 0.222075206229825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.04112 ghost atom cutoff = 6.04112 binsize = 3.02056, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.04112 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.86 | 15.86 | 15.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -58289.005 -58289.005 -58631.913 -58631.913 331.64808 331.64808 45626.893 45626.893 -3617.0708 -3617.0708 127000 -58290.246 -58290.246 -58637.468 -58637.468 335.82061 335.82061 45544.885 45544.885 4099.1929 4099.1929 Loop time of 380.336 on 1 procs for 1000 steps with 8000 atoms Performance: 0.227 ns/day, 105.649 hours/ns, 2.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.5 | 378.5 | 378.5 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28998 | 0.28998 | 0.28998 | 0.0 | 0.08 Output | 0.00022494 | 0.00022494 | 0.00022494 | 0.0 | 0.00 Modify | 1.3774 | 1.3774 | 1.3774 | 0.0 | 0.36 Other | | 0.1714 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.26401e+06 ave 1.26401e+06 max 1.26401e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264006 Ave neighs/atom = 158.00075 Neighbor list builds = 0 Dangerous builds = 0 45588.8050503605 LAMMPS calculation completed