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 = 2.8603420 2.8603420 2.8603420 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.603420 28.603420 28.603420) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23402.0491738959 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_657255834688_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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8515.8004 -8515.8004 -8601.8833 -8601.8833 333.15 333.15 23402.049 23402.049 3929.0022 3929.0022 1000 -8523.5246 -8523.5246 -8605.8985 -8605.8985 318.79565 318.79565 23849.483 23849.483 355.69401 355.69401 Loop time of 14.0237 on 1 procs for 1000 steps with 2000 atoms Performance: 6.161 ns/day, 3.895 hours/ns, 71.308 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 | 13.698 | 13.698 | 13.698 | 0.0 | 97.67 Neigh | 0.086567 | 0.086567 | 0.086567 | 0.0 | 0.62 Comm | 0.048187 | 0.048187 | 0.048187 | 0.0 | 0.34 Output | 0.00027508 | 0.00027508 | 0.00027508 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 1.16 Other | | 0.02842 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5407.00 ave 5407 max 5407 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: 326340.0 ave 326340 max 326340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326340 Ave neighs/atom = 163.17000 Neighbor list builds = 4 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8523.5246 -8523.5246 -8605.8985 -8605.8985 318.79565 318.79565 23849.483 23849.483 355.69401 355.69401 2000 -8565.9784 -8565.9784 -8651.9572 -8651.9572 332.74663 332.74663 23661.393 23661.393 1497.9511 1497.9511 Loop time of 14.665 on 1 procs for 1000 steps with 2000 atoms Performance: 5.892 ns/day, 4.074 hours/ns, 68.190 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.328 | 14.328 | 14.328 | 0.0 | 97.70 Neigh | 0.092339 | 0.092339 | 0.092339 | 0.0 | 0.63 Comm | 0.048553 | 0.048553 | 0.048553 | 0.0 | 0.33 Output | 0.00013802 | 0.00013802 | 0.00013802 | 0.0 | 0.00 Modify | 0.1661 | 0.1661 | 0.1661 | 0.0 | 1.13 Other | | 0.02978 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5351.00 ave 5351 max 5351 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: 327728.0 ave 327728 max 327728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327728 Ave neighs/atom = 163.86400 Neighbor list builds = 4 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8565.9784 -8565.9784 -8651.9572 -8651.9572 332.74663 332.74663 23661.393 23661.393 1497.9511 1497.9511 3000 -8568.1716 -8568.1716 -8653.3301 -8653.3301 329.57195 329.57195 23677.319 23677.319 1617.7551 1617.7551 Loop time of 14.011 on 1 procs for 1000 steps with 2000 atoms Performance: 6.167 ns/day, 3.892 hours/ns, 71.373 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 | 13.762 | 13.762 | 13.762 | 0.0 | 98.22 Neigh | 0.020736 | 0.020736 | 0.020736 | 0.0 | 0.15 Comm | 0.045166 | 0.045166 | 0.045166 | 0.0 | 0.32 Output | 0.00010022 | 0.00010022 | 0.00010022 | 0.0 | 0.00 Modify | 0.15733 | 0.15733 | 0.15733 | 0.0 | 1.12 Other | | 0.026 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5400.00 ave 5400 max 5400 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: 327900.0 ave 327900 max 327900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327900 Ave neighs/atom = 163.95000 Neighbor list builds = 1 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8568.1716 -8568.1716 -8653.3301 -8653.3301 329.57195 329.57195 23677.319 23677.319 1617.7551 1617.7551 4000 -8568.0522 -8568.0522 -8656.2638 -8656.2638 341.38792 341.38792 23684.376 23684.376 431.19864 431.19864 Loop time of 13.8504 on 1 procs for 1000 steps with 2000 atoms Performance: 6.238 ns/day, 3.847 hours/ns, 72.200 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 | 13.623 | 13.623 | 13.623 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044581 | 0.044581 | 0.044581 | 0.0 | 0.32 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 1.13 Other | | 0.02638 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 327546.0 ave 327546 max 327546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327546 Ave neighs/atom = 163.77300 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8568.0522 -8568.0522 -8656.2638 -8656.2638 341.38792 341.38792 23684.376 23684.376 431.19864 431.19864 5000 -8567.6703 -8567.6703 -8651.9936 -8651.9936 326.33995 326.33995 23724.469 23724.469 -1164.8787 -1164.8787 Loop time of 13.6204 on 1 procs for 1000 steps with 2000 atoms Performance: 6.343 ns/day, 3.783 hours/ns, 73.419 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 | 13.4 | 13.4 | 13.4 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043504 | 0.043504 | 0.043504 | 0.0 | 0.32 Output | 5.8396e-05 | 5.8396e-05 | 5.8396e-05 | 0.0 | 0.00 Modify | 0.15175 | 0.15175 | 0.15175 | 0.0 | 1.11 Other | | 0.02531 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 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: 327660.0 ave 327660 max 327660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327660 Ave neighs/atom = 163.83000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 328.730373294016, Press = 709.781322623518 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8567.6703 -8567.6703 -8651.9936 -8651.9936 326.33995 326.33995 23724.469 23724.469 -1164.8787 -1164.8787 6000 -8570.7131 -8570.7131 -8655.2102 -8655.2102 327.01258 327.01258 23688.189 23688.189 174.65708 174.65708 Loop time of 13.4737 on 1 procs for 1000 steps with 2000 atoms Performance: 6.412 ns/day, 3.743 hours/ns, 74.219 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 | 13.252 | 13.252 | 13.252 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04266 | 0.04266 | 0.04266 | 0.0 | 0.32 Output | 9.3927e-05 | 9.3927e-05 | 9.3927e-05 | 0.0 | 0.00 Modify | 0.15423 | 0.15423 | 0.15423 | 0.0 | 1.14 Other | | 0.02458 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358.00 ave 5358 max 5358 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: 326846.0 ave 326846 max 326846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326846 Ave neighs/atom = 163.42300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43175377424, Press = 60.241239447334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8570.7131 -8570.7131 -8655.2102 -8655.2102 327.01258 327.01258 23688.189 23688.189 174.65708 174.65708 7000 -8566.5526 -8566.5526 -8653.6589 -8653.6589 337.11018 337.11018 23730.825 23730.825 -3505.1041 -3505.1041 Loop time of 13.8106 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.836 hours/ns, 72.408 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.578 | 13.578 | 13.578 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044191 | 0.044191 | 0.044191 | 0.0 | 0.32 Output | 6.0902e-05 | 6.0902e-05 | 6.0902e-05 | 0.0 | 0.00 Modify | 0.16193 | 0.16193 | 0.16193 | 0.0 | 1.17 Other | | 0.02597 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5363.00 ave 5363 max 5363 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: 327834.0 ave 327834 max 327834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327834 Ave neighs/atom = 163.91700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.800506583848, Press = 35.9757807254907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8566.5526 -8566.5526 -8653.6589 -8653.6589 337.11018 337.11018 23730.825 23730.825 -3505.1041 -3505.1041 8000 -8572.5866 -8572.5866 -8655.5283 -8655.5283 320.99321 320.99321 23737.549 23737.549 -4375.3489 -4375.3489 Loop time of 13.6763 on 1 procs for 1000 steps with 2000 atoms Performance: 6.317 ns/day, 3.799 hours/ns, 73.119 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.45 | 13.45 | 13.45 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043383 | 0.043383 | 0.043383 | 0.0 | 0.32 Output | 6.5732e-05 | 6.5732e-05 | 6.5732e-05 | 0.0 | 0.00 Modify | 0.15827 | 0.15827 | 0.15827 | 0.0 | 1.16 Other | | 0.02477 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5356.00 ave 5356 max 5356 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: 326742.0 ave 326742 max 326742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326742 Ave neighs/atom = 163.37100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976659150292, Press = 18.288861265846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8572.5866 -8572.5866 -8655.5283 -8655.5283 320.99321 320.99321 23737.549 23737.549 -4375.3489 -4375.3489 9000 -8567.6632 -8567.6632 -8652.6396 -8652.6396 328.86738 328.86738 23707.183 23707.183 -2612.9042 -2612.9042 Loop time of 13.675 on 1 procs for 1000 steps with 2000 atoms Performance: 6.318 ns/day, 3.799 hours/ns, 73.126 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.447 | 13.447 | 13.447 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043444 | 0.043444 | 0.043444 | 0.0 | 0.32 Output | 8.2791e-05 | 8.2791e-05 | 8.2791e-05 | 0.0 | 0.00 Modify | 0.15865 | 0.15865 | 0.15865 | 0.0 | 1.16 Other | | 0.02534 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5386.00 ave 5386 max 5386 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: 326700.0 ave 326700 max 326700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326700 Ave neighs/atom = 163.35000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700258531585, Press = 11.6532786620132 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8567.6632 -8567.6632 -8652.6396 -8652.6396 328.86738 328.86738 23707.183 23707.183 -2612.9042 -2612.9042 10000 -8573.7682 -8573.7682 -8656.0988 -8656.0988 318.62778 318.62778 23697.754 23697.754 -194.33675 -194.33675 Loop time of 13.9663 on 1 procs for 1000 steps with 2000 atoms Performance: 6.186 ns/day, 3.880 hours/ns, 71.601 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.729 | 13.729 | 13.729 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044884 | 0.044884 | 0.044884 | 0.0 | 0.32 Output | 0.00010811 | 0.00010811 | 0.00010811 | 0.0 | 0.00 Modify | 0.1652 | 0.1652 | 0.1652 | 0.0 | 1.18 Other | | 0.02672 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378.00 ave 5378 max 5378 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: 326942.0 ave 326942 max 326942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326942 Ave neighs/atom = 163.47100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.461112416598, Press = 12.5171505664 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8573.7682 -8573.7682 -8656.0988 -8656.0988 318.62778 318.62778 23697.754 23697.754 -194.33675 -194.33675 11000 -8566.6755 -8566.6755 -8653.5618 -8653.5618 336.25862 336.25862 23692.278 23692.278 -251.47296 -251.47296 Loop time of 13.8419 on 1 procs for 1000 steps with 2000 atoms Performance: 6.242 ns/day, 3.845 hours/ns, 72.244 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 | 13.609 | 13.609 | 13.609 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044771 | 0.044771 | 0.044771 | 0.0 | 0.32 Output | 5.5888e-05 | 5.5888e-05 | 5.5888e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 1.17 Other | | 0.02623 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 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: 326878.0 ave 326878 max 326878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326878 Ave neighs/atom = 163.43900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.399946520733, Press = 12.8221061643391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8566.6755 -8566.6755 -8653.5618 -8653.5618 336.25862 336.25862 23692.278 23692.278 -251.47296 -251.47296 12000 -8566.9385 -8566.9385 -8652.7904 -8652.7904 332.25553 332.25553 23710.979 23710.979 -1286.853 -1286.853 Loop time of 13.5991 on 1 procs for 1000 steps with 2000 atoms Performance: 6.353 ns/day, 3.778 hours/ns, 73.534 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 | 13.374 | 13.374 | 13.374 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043518 | 0.043518 | 0.043518 | 0.0 | 0.32 Output | 0.00019794 | 0.00019794 | 0.00019794 | 0.0 | 0.00 Modify | 0.15702 | 0.15702 | 0.15702 | 0.0 | 1.15 Other | | 0.02486 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 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: 327326.0 ave 327326 max 327326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327326 Ave neighs/atom = 163.66300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.566541103263, Press = 19.9253873839369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8566.9385 -8566.9385 -8652.7904 -8652.7904 332.25553 332.25553 23710.979 23710.979 -1286.853 -1286.853 13000 -8565.965 -8565.965 -8653.5951 -8653.5951 339.13742 339.13742 23704.036 23704.036 -1164.4432 -1164.4432 Loop time of 13.8985 on 1 procs for 1000 steps with 2000 atoms Performance: 6.217 ns/day, 3.861 hours/ns, 71.950 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.664 | 13.664 | 13.664 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044713 | 0.044713 | 0.044713 | 0.0 | 0.32 Output | 8.8853e-05 | 8.8853e-05 | 8.8853e-05 | 0.0 | 0.00 Modify | 0.16329 | 0.16329 | 0.16329 | 0.0 | 1.17 Other | | 0.02676 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 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: 326916.0 ave 326916 max 326916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326916 Ave neighs/atom = 163.45800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819276566322, Press = 14.520609539408 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8565.965 -8565.965 -8653.5951 -8653.5951 339.13742 339.13742 23704.036 23704.036 -1164.4432 -1164.4432 14000 -8568.1878 -8568.1878 -8655.0166 -8655.0166 336.03631 336.03631 23697.777 23697.777 -623.34926 -623.34926 Loop time of 13.8311 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.301 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.605 | 13.605 | 13.605 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043919 | 0.043919 | 0.043919 | 0.0 | 0.32 Output | 8.7419e-05 | 8.7419e-05 | 8.7419e-05 | 0.0 | 0.00 Modify | 0.15733 | 0.15733 | 0.15733 | 0.0 | 1.14 Other | | 0.02432 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 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: 327026.0 ave 327026 max 327026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327026 Ave neighs/atom = 163.51300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882810029148, Press = 11.9881111093701 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8568.1878 -8568.1878 -8655.0166 -8655.0166 336.03631 336.03631 23697.777 23697.777 -623.34926 -623.34926 15000 -8567.3615 -8567.3615 -8654.8187 -8654.8187 338.46859 338.46859 23685.188 23685.188 1666.5567 1666.5567 Loop time of 13.5808 on 1 procs for 1000 steps with 2000 atoms Performance: 6.362 ns/day, 3.772 hours/ns, 73.634 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 | 13.355 | 13.355 | 13.355 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04346 | 0.04346 | 0.04346 | 0.0 | 0.32 Output | 9.5565e-05 | 9.5565e-05 | 9.5565e-05 | 0.0 | 0.00 Modify | 0.1572 | 0.1572 | 0.1572 | 0.0 | 1.16 Other | | 0.02493 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5368.00 ave 5368 max 5368 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: 327174.0 ave 327174 max 327174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327174 Ave neighs/atom = 163.58700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920416853266, Press = 6.8174714589578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8567.3615 -8567.3615 -8654.8187 -8654.8187 338.46859 338.46859 23685.188 23685.188 1666.5567 1666.5567 16000 -8567.732 -8567.732 -8653.4031 -8653.4031 331.55593 331.55593 23660.163 23660.163 2788.92 2788.92 Loop time of 13.8843 on 1 procs for 1000 steps with 2000 atoms Performance: 6.223 ns/day, 3.857 hours/ns, 72.024 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 | 13.647 | 13.647 | 13.647 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044799 | 0.044799 | 0.044799 | 0.0 | 0.32 Output | 9.0529e-05 | 9.0529e-05 | 9.0529e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 1.19 Other | | 0.02685 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 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: 327226.0 ave 327226 max 327226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327226 Ave neighs/atom = 163.61300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78491495875, Press = 5.72524948332919 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8567.732 -8567.732 -8653.4031 -8653.4031 331.55593 331.55593 23660.163 23660.163 2788.92 2788.92 17000 -8566.6857 -8566.6857 -8654.5208 -8654.5208 339.9309 339.9309 23695.243 23695.243 696.9701 696.9701 Loop time of 13.728 on 1 procs for 1000 steps with 2000 atoms Performance: 6.294 ns/day, 3.813 hours/ns, 72.844 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.5 | 13.5 | 13.5 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043731 | 0.043731 | 0.043731 | 0.0 | 0.32 Output | 9.6035e-05 | 9.6035e-05 | 9.6035e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 1.16 Other | | 0.02541 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5396.00 ave 5396 max 5396 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: 327712.0 ave 327712 max 327712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327712 Ave neighs/atom = 163.85600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755826395517, Press = 3.12081275453671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8566.6857 -8566.6857 -8654.5208 -8654.5208 339.9309 339.9309 23695.243 23695.243 696.9701 696.9701 18000 -8569.2208 -8569.2208 -8656.7286 -8656.7286 338.66441 338.66441 23645.772 23645.772 3452.6856 3452.6856 Loop time of 13.6686 on 1 procs for 1000 steps with 2000 atoms Performance: 6.321 ns/day, 3.797 hours/ns, 73.160 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 | 13.44 | 13.44 | 13.44 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04424 | 0.04424 | 0.04424 | 0.0 | 0.32 Output | 5.939e-05 | 5.939e-05 | 5.939e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 1.16 Other | | 0.02545 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371.00 ave 5371 max 5371 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: 326802.0 ave 326802 max 326802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326802 Ave neighs/atom = 163.40100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.608121977976, Press = 7.64804565777423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8569.2208 -8569.2208 -8656.7286 -8656.7286 338.66441 338.66441 23645.772 23645.772 3452.6856 3452.6856 19000 -8573.3405 -8573.3405 -8657.5466 -8657.5466 325.88632 325.88632 23668.25 23668.25 1846.6365 1846.6365 Loop time of 13.8669 on 1 procs for 1000 steps with 2000 atoms Performance: 6.231 ns/day, 3.852 hours/ns, 72.114 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 | 13.632 | 13.632 | 13.632 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044741 | 0.044741 | 0.044741 | 0.0 | 0.32 Output | 8.7594e-05 | 8.7594e-05 | 8.7594e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 1.18 Other | | 0.02629 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 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: 327800.0 ave 327800 max 327800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327800 Ave neighs/atom = 163.90000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.634429278363, Press = 3.3069841585154 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8573.3405 -8573.3405 -8657.5466 -8657.5466 325.88632 325.88632 23668.25 23668.25 1846.6365 1846.6365 20000 -8567.6434 -8567.6434 -8653.1737 -8653.1737 331.01117 331.01117 23690.518 23690.518 812.99121 812.99121 Loop time of 13.7638 on 1 procs for 1000 steps with 2000 atoms Performance: 6.277 ns/day, 3.823 hours/ns, 72.655 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 | 13.532 | 13.532 | 13.532 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044732 | 0.044732 | 0.044732 | 0.0 | 0.33 Output | 6.194e-05 | 6.194e-05 | 6.194e-05 | 0.0 | 0.00 Modify | 0.16107 | 0.16107 | 0.16107 | 0.0 | 1.17 Other | | 0.02611 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 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: 327258.0 ave 327258 max 327258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327258 Ave neighs/atom = 163.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.52749278962, Press = -0.410772936084526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8567.6434 -8567.6434 -8653.1737 -8653.1737 331.01117 331.01117 23690.518 23690.518 812.99121 812.99121 21000 -8571.506 -8571.506 -8657.9216 -8657.9216 334.43739 334.43739 23655.476 23655.476 2483.3088 2483.3088 Loop time of 13.7513 on 1 procs for 1000 steps with 2000 atoms Performance: 6.283 ns/day, 3.820 hours/ns, 72.721 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 | 13.521 | 13.521 | 13.521 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044063 | 0.044063 | 0.044063 | 0.0 | 0.32 Output | 5.9579e-05 | 5.9579e-05 | 5.9579e-05 | 0.0 | 0.00 Modify | 0.16069 | 0.16069 | 0.16069 | 0.0 | 1.17 Other | | 0.02585 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5390.00 ave 5390 max 5390 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: 327184.0 ave 327184 max 327184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327184 Ave neighs/atom = 163.59200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.451037932404, Press = 0.412617495935022 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8571.506 -8571.506 -8657.9216 -8657.9216 334.43739 334.43739 23655.476 23655.476 2483.3088 2483.3088 22000 -8567.1452 -8567.1452 -8655.2554 -8655.2554 340.9954 340.9954 23662.014 23662.014 3818.223 3818.223 Loop time of 13.8757 on 1 procs for 1000 steps with 2000 atoms Performance: 6.227 ns/day, 3.854 hours/ns, 72.068 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.648 | 13.648 | 13.648 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044172 | 0.044172 | 0.044172 | 0.0 | 0.32 Output | 6.4046e-05 | 6.4046e-05 | 6.4046e-05 | 0.0 | 0.00 Modify | 0.15966 | 0.15966 | 0.15966 | 0.0 | 1.15 Other | | 0.0241 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 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: 327398.0 ave 327398 max 327398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327398 Ave neighs/atom = 163.69900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.320065574509, Press = 3.99635038097872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8567.1452 -8567.1452 -8655.2554 -8655.2554 340.9954 340.9954 23662.014 23662.014 3818.223 3818.223 23000 -8569.8301 -8569.8301 -8656.3894 -8656.3894 334.99326 334.99326 23681.086 23681.086 442.50017 442.50017 Loop time of 13.6416 on 1 procs for 1000 steps with 2000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.305 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 | 13.419 | 13.419 | 13.419 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04318 | 0.04318 | 0.04318 | 0.0 | 0.32 Output | 9.9384e-05 | 9.9384e-05 | 9.9384e-05 | 0.0 | 0.00 Modify | 0.15521 | 0.15521 | 0.15521 | 0.0 | 1.14 Other | | 0.02392 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376.00 ave 5376 max 5376 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: 327642.0 ave 327642 max 327642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327642 Ave neighs/atom = 163.82100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.313674783875, Press = 4.84085548818958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8569.8301 -8569.8301 -8656.3894 -8656.3894 334.99326 334.99326 23681.086 23681.086 442.50017 442.50017 24000 -8568.2453 -8568.2453 -8655.6752 -8655.6752 338.36271 338.36271 23710.308 23710.308 -1847.3742 -1847.3742 Loop time of 13.7408 on 1 procs for 1000 steps with 2000 atoms Performance: 6.288 ns/day, 3.817 hours/ns, 72.776 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 | 13.515 | 13.515 | 13.515 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043194 | 0.043194 | 0.043194 | 0.0 | 0.31 Output | 5.6516e-05 | 5.6516e-05 | 5.6516e-05 | 0.0 | 0.00 Modify | 0.15795 | 0.15795 | 0.15795 | 0.0 | 1.15 Other | | 0.02418 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358.00 ave 5358 max 5358 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: 327570.0 ave 327570 max 327570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327570 Ave neighs/atom = 163.78500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.358897636311, Press = 4.36250152373944 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8568.2453 -8568.2453 -8655.6752 -8655.6752 338.36271 338.36271 23710.308 23710.308 -1847.3742 -1847.3742 25000 -8565.1698 -8565.1698 -8649.5284 -8649.5284 326.47619 326.47619 23716.478 23716.478 -1638.4022 -1638.4022 Loop time of 13.6618 on 1 procs for 1000 steps with 2000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.197 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.433 | 13.433 | 13.433 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043781 | 0.043781 | 0.043781 | 0.0 | 0.32 Output | 6.0308e-05 | 6.0308e-05 | 6.0308e-05 | 0.0 | 0.00 Modify | 0.15939 | 0.15939 | 0.15939 | 0.0 | 1.17 Other | | 0.02583 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5391.00 ave 5391 max 5391 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: 326792.0 ave 326792 max 326792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326792 Ave neighs/atom = 163.39600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.423498755632, Press = 6.26728327013393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8565.1698 -8565.1698 -8649.5284 -8649.5284 326.47619 326.47619 23716.478 23716.478 -1638.4022 -1638.4022 26000 -8569.2888 -8569.2888 -8654.3939 -8654.3939 329.36539 329.36539 23713.18 23713.18 -2285.3053 -2285.3053 Loop time of 13.7338 on 1 procs for 1000 steps with 2000 atoms Performance: 6.291 ns/day, 3.815 hours/ns, 72.813 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.507 | 13.507 | 13.507 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0441 | 0.0441 | 0.0441 | 0.0 | 0.32 Output | 0.00019292 | 0.00019292 | 0.00019292 | 0.0 | 0.00 Modify | 0.1576 | 0.1576 | 0.1576 | 0.0 | 1.15 Other | | 0.02443 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 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: 326700.0 ave 326700 max 326700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326700 Ave neighs/atom = 163.35000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.547683217706, Press = 2.8921723740682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8569.2888 -8569.2888 -8654.3939 -8654.3939 329.36539 329.36539 23713.18 23713.18 -2285.3053 -2285.3053 27000 -8570.0704 -8570.0704 -8655.8287 -8655.8287 331.89384 331.89384 23694.478 23694.478 -651.80437 -651.80437 Loop time of 13.6869 on 1 procs for 1000 steps with 2000 atoms Performance: 6.313 ns/day, 3.802 hours/ns, 73.063 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 | 13.464 | 13.464 | 13.464 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043742 | 0.043742 | 0.043742 | 0.0 | 0.32 Output | 8.9769e-05 | 8.9769e-05 | 8.9769e-05 | 0.0 | 0.00 Modify | 0.15568 | 0.15568 | 0.15568 | 0.0 | 1.14 Other | | 0.02354 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 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: 326662.0 ave 326662 max 326662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326662 Ave neighs/atom = 163.33100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700581257289, Press = 1.46067669898724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8570.0704 -8570.0704 -8655.8287 -8655.8287 331.89384 331.89384 23694.478 23694.478 -651.80437 -651.80437 28000 -8566.3132 -8566.3132 -8652.8757 -8652.8757 335.00564 335.00564 23687.122 23687.122 900.59044 900.59044 Loop time of 13.6781 on 1 procs for 1000 steps with 2000 atoms Performance: 6.317 ns/day, 3.799 hours/ns, 73.110 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 | 13.456 | 13.456 | 13.456 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043709 | 0.043709 | 0.043709 | 0.0 | 0.32 Output | 9.4988e-05 | 9.4988e-05 | 9.4988e-05 | 0.0 | 0.00 Modify | 0.15537 | 0.15537 | 0.15537 | 0.0 | 1.14 Other | | 0.02325 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5369.00 ave 5369 max 5369 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: 326996.0 ave 326996 max 326996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326996 Ave neighs/atom = 163.49800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671960379578, Press = 1.4393927485058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8566.3132 -8566.3132 -8652.8757 -8652.8757 335.00564 335.00564 23687.122 23687.122 900.59044 900.59044 29000 -8569.7415 -8569.7415 -8653.5433 -8653.5433 324.32151 324.32151 23695.693 23695.693 234.17577 234.17577 Loop time of 13.6244 on 1 procs for 1000 steps with 2000 atoms Performance: 6.342 ns/day, 3.785 hours/ns, 73.398 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 | 13.402 | 13.402 | 13.402 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043281 | 0.043281 | 0.043281 | 0.0 | 0.32 Output | 8.7952e-05 | 8.7952e-05 | 8.7952e-05 | 0.0 | 0.00 Modify | 0.15531 | 0.15531 | 0.15531 | 0.0 | 1.14 Other | | 0.02382 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5384.00 ave 5384 max 5384 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: 327266.0 ave 327266 max 327266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327266 Ave neighs/atom = 163.63300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.665903487597, Press = 0.979675769601334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8569.7415 -8569.7415 -8653.5433 -8653.5433 324.32151 324.32151 23695.693 23695.693 234.17577 234.17577 30000 -8566.9943 -8566.9943 -8652.5275 -8652.5275 331.02201 331.02201 23705.898 23705.898 -1455.2501 -1455.2501 Loop time of 13.2886 on 1 procs for 1000 steps with 2000 atoms Performance: 6.502 ns/day, 3.691 hours/ns, 75.252 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 | 13.08 | 13.08 | 13.08 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041264 | 0.041264 | 0.041264 | 0.0 | 0.31 Output | 6.2774e-05 | 6.2774e-05 | 6.2774e-05 | 0.0 | 0.00 Modify | 0.14561 | 0.14561 | 0.14561 | 0.0 | 1.10 Other | | 0.02176 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5392.00 ave 5392 max 5392 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: 327288.0 ave 327288 max 327288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327288 Ave neighs/atom = 163.64400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.662941385413, Press = 3.76559879911452 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8566.9943 -8566.9943 -8652.5275 -8652.5275 331.02201 331.02201 23705.898 23705.898 -1455.2501 -1455.2501 31000 -8569.5844 -8569.5844 -8656.2433 -8656.2433 335.37888 335.37888 23675.244 23675.244 90.069462 90.069462 Loop time of 13.2368 on 1 procs for 1000 steps with 2000 atoms Performance: 6.527 ns/day, 3.677 hours/ns, 75.547 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 | 13.029 | 13.029 | 13.029 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04087 | 0.04087 | 0.04087 | 0.0 | 0.31 Output | 8.9384e-05 | 8.9384e-05 | 8.9384e-05 | 0.0 | 0.00 Modify | 0.145 | 0.145 | 0.145 | 0.0 | 1.10 Other | | 0.0215 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5357.00 ave 5357 max 5357 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: 326958.0 ave 326958 max 326958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326958 Ave neighs/atom = 163.47900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.753412153973, Press = 2.24919217945067 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8569.5844 -8569.5844 -8656.2433 -8656.2433 335.37888 335.37888 23675.244 23675.244 90.069462 90.069462 32000 -8561.0702 -8561.0702 -8648.2559 -8648.2559 337.41787 337.41787 23715.081 23715.081 -1194.019 -1194.019 Loop time of 13.2909 on 1 procs for 1000 steps with 2000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.239 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 | 13.081 | 13.081 | 13.081 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041163 | 0.041163 | 0.041163 | 0.0 | 0.31 Output | 8.996e-05 | 8.996e-05 | 8.996e-05 | 0.0 | 0.00 Modify | 0.14639 | 0.14639 | 0.14639 | 0.0 | 1.10 Other | | 0.02201 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 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: 327380.0 ave 327380 max 327380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327380 Ave neighs/atom = 163.69000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815302248474, Press = -0.189503747311522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8561.0702 -8561.0702 -8648.2559 -8648.2559 337.41787 337.41787 23715.081 23715.081 -1194.019 -1194.019 33000 -8569.5202 -8569.5202 -8653.0407 -8653.0407 323.23293 323.23293 23700.073 23700.073 581.28096 581.28096 Loop time of 13.2933 on 1 procs for 1000 steps with 2000 atoms Performance: 6.500 ns/day, 3.693 hours/ns, 75.226 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 | 13.083 | 13.083 | 13.083 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041387 | 0.041387 | 0.041387 | 0.0 | 0.31 Output | 9.2361e-05 | 9.2361e-05 | 9.2361e-05 | 0.0 | 0.00 Modify | 0.14706 | 0.14706 | 0.14706 | 0.0 | 1.11 Other | | 0.02228 | | | 0.17 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5374.00 ave 5374 max 5374 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: 327338.0 ave 327338 max 327338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327338 Ave neighs/atom = 163.66900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911980920845, Press = 0.529482922036899 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8600.5361 -8600.5361 -8669.9639 -8669.9639 268.69301 268.69301 23638.313 23638.313 243.72196 243.72196 34000 -8595.4937 -8595.4937 -8668.6095 -8668.6095 282.9656 282.9656 23611.086 23611.086 4231.8146 4231.8146 Loop time of 13.3265 on 1 procs for 1000 steps with 2000 atoms Performance: 6.483 ns/day, 3.702 hours/ns, 75.038 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 | 13.119 | 13.119 | 13.119 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041024 | 0.041024 | 0.041024 | 0.0 | 0.31 Output | 6.4057e-05 | 6.4057e-05 | 6.4057e-05 | 0.0 | 0.00 Modify | 0.1454 | 0.1454 | 0.1454 | 0.0 | 1.09 Other | | 0.0211 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5400.00 ave 5400 max 5400 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: 327768.0 ave 327768 max 327768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327768 Ave neighs/atom = 163.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940881461587, Press = 0.252186797549903 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8595.4937 -8595.4937 -8668.6095 -8668.6095 282.9656 282.9656 23611.086 23611.086 4231.8146 4231.8146 35000 -8599.3944 -8599.3944 -8668.6546 -8668.6546 268.04413 268.04413 23633.458 23633.458 1977.6508 1977.6508 Loop time of 13.2961 on 1 procs for 1000 steps with 2000 atoms Performance: 6.498 ns/day, 3.693 hours/ns, 75.210 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 | 13.088 | 13.088 | 13.088 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041162 | 0.041162 | 0.041162 | 0.0 | 0.31 Output | 9.0672e-05 | 9.0672e-05 | 9.0672e-05 | 0.0 | 0.00 Modify | 0.14522 | 0.14522 | 0.14522 | 0.0 | 1.09 Other | | 0.0211 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5393.00 ave 5393 max 5393 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: 328136.0 ave 328136 max 328136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328136 Ave neighs/atom = 164.06800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000016034441, Press = -1.61017694836901 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8599.3944 -8599.3944 -8668.6546 -8668.6546 268.04413 268.04413 23633.458 23633.458 1977.6508 1977.6508 36000 -8595.8579 -8595.8579 -8668.3297 -8668.3297 280.47309 280.47309 23679.826 23679.826 -2760.9296 -2760.9296 Loop time of 13.2711 on 1 procs for 1000 steps with 2000 atoms Performance: 6.510 ns/day, 3.686 hours/ns, 75.352 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 | 13.065 | 13.065 | 13.065 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040666 | 0.040666 | 0.040666 | 0.0 | 0.31 Output | 8.9093e-05 | 8.9093e-05 | 8.9093e-05 | 0.0 | 0.00 Modify | 0.14456 | 0.14456 | 0.14456 | 0.0 | 1.09 Other | | 0.02098 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5388.00 ave 5388 max 5388 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: 327912.0 ave 327912 max 327912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327912 Ave neighs/atom = 163.95600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.079083328892, Press = -2.81766173502916 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8595.8579 -8595.8579 -8668.3297 -8668.3297 280.47309 280.47309 23679.826 23679.826 -2760.9296 -2760.9296 37000 -8598.7285 -8598.7285 -8668.8784 -8668.8784 271.48744 271.48744 23668.705 23668.705 -1387.6786 -1387.6786 Loop time of 13.2617 on 1 procs for 1000 steps with 2000 atoms Perfo50 ns/day, 3.664 hours/ns, 75.812 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 | 12.985 | 12.985 | 12.985 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041059 | 0.041059 | 0.041059 | 0.0 | 0.31 Output | 9.844e-05 | 9.844e-05 | 9.844e-05 | 0.0 | 0.00 Modify | 0.14351 | 0.14351 | 0.14351 | 0.0 | 1.09 Other | | 0.02069 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5372.00 ave 5372 max 5372 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: 327066.0 ave 327066 max 327066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327066 Ave neighs/atom = 163.53300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845185443711, Press = 1.35089319728207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8577.0088 -8577.0088 -8655.6271 -8655.6271 304.26069 304.26069 23649.247 23649.247 1843.7858 1843.7858 38000 -8578.5455 -8578.5455 -8658.4697 -8658.4697 309.31481 309.31481 23652.731 23652.731 914.94415 914.94415 Loop time of 13.2008 on 1 procs for 1000 steps with 2000 atoms Performance: 6.545 ns/day, 3.667 hours/ns, 75.753 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 | 12.997 | 12.997 | 12.997 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040682 | 0.040682 | 0.040682 | 0.0 | 0.31 Output | 6.1909e-05 | 6.1909e-05 | 6.1909e-05 | 0.0 | 0.00 Modify | 0.14298 | 0.14298 | 0.14298 | 0.0 | 1.08 Other | | 0.02052 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 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: 327372.0 ave 327372 max 327372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327372 Ave neighs/atom = 163.68600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93444278926, Press = -2.74923635688651 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8578.5455 -8578.5455 -8658.4697 -8658.4697 309.31481 309.31481 23652.731 23652.731 914.94415 914.94415 39000 -8576.9977 -8576.9977 -8658.8826 -8658.8826 316.90311 316.90311 23631.983 23631.983 2104.8709 2104.8709 Loop time of 13.6502 on 1 procs for 1000 steps with 2000 atoms Performance: 6.330 ns/day, 3.792 hours/ns, 73.259 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 | 13.424 | 13.424 | 13.424 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043577 | 0.043577 | 0.043577 | 0.0 | 0.32 Output | 7.0123e-05 | 7.0123e-05 | 7.0123e-05 | 0.0 | 0.00 Modify | 0.15831 | 0.15831 | 0.15831 | 0.0 | 1.16 Other | | 0.02432 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5379.00 ave 5379 max 5379 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: 327290.0 ave 327290 max 327290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327290 Ave neighs/atom = 163.64500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92105274235, Press = 0.225632646895564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8576.9977 -8576.9977 -8658.8826 -8658.8826 316.90311 316.90311 23631.983 23631.983 2104.8709 2104.8709 40000 -8576.7803 -8576.7803 -8659.4708 -8659.4708 320.02096 320.02096 23685.773 23685.773 -3091.6474 -3091.6474 Loop time of 14.1881 on 1 procs for 1000 steps with 2000 atoms Performance: 6.090 ns/day, 3.941 hours/ns, 70.481 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.943 | 13.943 | 13.943 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046228 | 0.046228 | 0.046228 | 0.0 | 0.33 Output | 7.1606e-05 | 7.1606e-05 | 7.1606e-05 | 0.0 | 0.00 Modify | 0.17269 | 0.17269 | 0.17269 | 0.0 | 1.22 Other | | 0.02616 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5377.00 ave 5377 max 5377 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: 327360.0 ave 327360 max 327360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327360 Ave neighs/atom = 163.68000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928873904868, Press = 0.378496109914058 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8576.7803 -8576.7803 -8659.4708 -8659.4708 320.02096 320.02096 23685.773 23685.773 -3091.6474 -3091.6474 41000 -8578.1392 -8578.1392 -8656.2523 -8656.2523 302.3057 302.3057 23666.276 23666.276 -1077.7439 -1077.7439 Loop time of 14.2088 on 1 procs for 1000 steps with 2000 atoms Performance: 6.081 ns/day, 3.947 hours/ns, 70.379 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 | 13.966 | 13.966 | 13.966 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045905 | 0.045905 | 0.045905 | 0.0 | 0.32 Output | 9.3197e-05 | 9.3197e-05 | 9.3197e-05 | 0.0 | 0.00 Modify | 0.17165 | 0.17165 | 0.17165 | 0.0 | 1.21 Other | | 0.02509 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5359.00 ave 5359 max 5359 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: 326722.0 ave 326722 max 326722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326722 Ave neighs/atom = 163.36100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011863220913, Press = -1.36047281910186 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8578.1392 -8578.1392 -8656.2523 -8656.2523 302.3057 302.3057 23666.276 23666.276 -1077.7439 -1077.7439 42000 -8575.6554 -8575.6554 -8658.3348 -8658.3348 319.97804 319.97804 23657.175 23657.175 1159.4881 1159.4881 Loop time of 14.1306 on 1 procs for 1000 steps with 2000 atoms Performance: 6.114 ns/day, 3.925 hours/ns, 70.768 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 | 13.886 | 13.886 | 13.886 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046357 | 0.046357 | 0.046357 | 0.0 | 0.33 Output | 6.3131e-05 | 6.3131e-05 | 6.3131e-05 | 0.0 | 0.00 Modify | 0.17196 | 0.17196 | 0.17196 | 0.0 | 1.22 Other | | 0.02636 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5375.00 ave 5375 max 5375 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: 326782.0 ave 326782 max 326782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326782 Ave neighs/atom = 163.39100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026881482366, Press = -0.499118647219071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8575.6554 -8575.6554 -8658.3348 -8658.3348 319.97804 319.97804 23657.175 23657.175 1159.4881 1159.4881 43000 -8580.3893 -8580.3893 -8659.9224 -8659.9224 307.80123 307.80123 23689.411 23689.411 -2715.3457 -2715.3457 Loop time of 13.5409 on 1 procs for 1000 steps with 2000 atoms Performance: 6.381 ns/day, 3.761 hours/ns, 73.850 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 | 13.318 | 13.318 | 13.318 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043147 | 0.043147 | 0.043147 | 0.0 | 0.32 Output | 6.2674e-05 | 6.2674e-05 | 6.2674e-05 | 0.0 | 0.00 Modify | 0.15594 | 0.15594 | 0.15594 | 0.0 | 1.15 Other | | 0.02371 | | | 0.18 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5381.00 ave 5381 max 5381 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: 327094.0 ave 327094 max 327094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327094 Ave neighs/atom = 163.54700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.071989133452, Press = 1.6727360143375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8580.3893 -8580.3893 -8659.9224 -8659.9224 307.80123 307.80123 23689.411 23689.411 -2715.3457 -2715.3457 44000 -8575.8993 -8575.8993 -8658.1279 -8658.1279 318.23307 318.23307 23668.204 23668.204 -1387.9236 -1387.9236 Loop time of 13.3096 on 1 procs for 1000 steps with 2000 atoms Performance: 6.492 ns/day, 3.697 hours/ns, 75.133 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 | 13.098 | 13.098 | 13.098 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041515 | 0.041515 | 0.041515 | 0.0 | 0.31 Output | 7.0027e-05 | 7.0027e-05 | 7.0027e-05 | 0.0 | 0.00 Modify | 0.14797 | 0.14797 | 0.14797 | 0.0 | 1.11 Other | | 0.02171 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385.00 ave 5385 max 5385 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: 326454.0 ave 326454 max 326454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326454 Ave neighs/atom = 163.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.049403383463, Press = -2.5764424903996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8575.8993 -8575.8993 -8658.1279 -8658.1279 318.23307 318.23307 23668.204 23668.204 -1387.9236 -1387.9236 45000 -8578.8377 -8578.8377 -8657.0921 -8657.0921 302.85272 302.85272 23647.912 23647.912 1527.378 1527.378 Loop time of 13.4067 on 1 procs for 1000 steps with 2000 atoms Performance: 6.445 ns/day, 3.724 hours/ns, 74.590 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 | 13.185 | 13.185 | 13.185 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0427 | 0.0427 | 0.0427 | 0.0 | 0.32 Output | 9.5257e-05 | 9.5257e-05 | 9.5257e-05 | 0.0 | 0.00 Modify | 0.15387 | 0.15387 | 0.15387 | 0.0 | 1.15 Other | | 0.02484 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5367.00 ave 5367 max 5367 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: 326786.0 ave 326786 max 326786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326786 Ave neighs/atom = 163.39300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.983481616291, Press = -0.351288216508839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8578.8377 -8578.8377 -8657.0921 -8657.0921 302.85272 302.85272 23647.912 23647.912 1527.378 1527.378 46000 -8579.1031 -8579.1031 -8660.2783 -8660.2783 314.15626 314.15626 23625.141 23625.141 1971.7852 1971.7852 Loop time of 13.4378 on 1 procs for 1000 steps with 2000 atoms Performance: 6.430 ns/day, 3.733 hours/ns, 74.417 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 | 13.222 | 13.222 | 13.222 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042556 | 0.042556 | 0.042556 | 0.0 | 0.32 Output | 9.1221e-05 | 9.1221e-05 | 9.1221e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 1.12 Other | | 0.022 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 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: 326998.0 ave 326998 max 326998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326998 Ave neighs/atom = 163.49900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.960388293414, Press = 0.209033218173821 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8579.1031 -8579.1031 -8660.2783 -8660.2783 314.15626 314.15626 23625.141 23625.141 1971.7852 1971.7852 47000 -8575.1151 -8575.1151 -8655.5452 -8655.5452 311.27256 311.27256 23708.108 23708.108 -4110.0115 -4110.0115 Loop time of 13.2574 on 1 procs for 1000 steps with 2000 atoms Performance: 6.517 ns/day, 3.683 hours/ns, 75.430 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 | 13.049 | 13.049 | 13.049 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041342 | 0.041342 | 0.041342 | 0.0 | 0.31 Output | 9.2644e-05 | 9.2644e-05 | 9.2644e-05 | 0.0 | 0.00 Modify | 0.14585 | 0.14585 | 0.14585 | 0.0 | 1.10 Other | | 0.02105 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 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: 327596.0 ave 327596 max 327596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327596 Ave neighs/atom = 163.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899946254217, Press = -0.268053009014842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8575.1151 -8575.1151 -8655.5452 -8655.5452 311.27256 311.27256 23708.108 23708.108 -4110.0115 -4110.0115 48000 -8578.6428 -8578.6428 -8659.2578 -8659.2578 311.98827 311.98827 23674.087 23674.087 -2162.0172 -2162.0172 Loop time of 13.2651 on 1 procs for 1000 steps with 2000 atoms Performance: 6.513 ns/day, 3.685 hours/ns, 75.386 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 | 13.056 | 13.056 | 13.056 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041152 | 0.041152 | 0.041152 | 0.0 | 0.31 Output | 6.1727e-05 | 6.1727e-05 | 6.1727e-05 | 0.0 | 0.00 Modify | 0.14672 | 0.14672 | 0.14672 | 0.0 | 1.11 Other | | 0.02121 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5361.00 ave 5361 max 5361 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: 326450.0 ave 326450 max 326450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326450 Ave neighs/atom = 163.22500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930493724465, Press = -2.38052098158717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8578.6428 -8578.6428 -8659.2578 -8659.2578 311.98827 311.98827 23674.087 23674.087 -2162.0172 -2162.0172 49000 -8576.9479 -8576.9479 -8658.0364 -8658.0364 313.82101 313.82101 23634.877 23634.877 2761.9784 2761.9784 Loop time of 13.2555 on 1 procs for 1000 steps with 2000 atoms Performance: 6.518 ns/day, 3.682 hours/ns, 75.440 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 | 13.047 | 13.047 | 13.047 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04117 | 0.04117 | 0.04117 | 0.0 | 0.31 Output | 9.1121e-05 | 9.1121e-05 | 9.1121e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 1.10 Other | | 0.02109 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5358.00 ave 5358 max 5358 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: 326718.0 ave 326718 max 326718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326718 Ave neighs/atom = 163.35900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008504875711, Press = -1.15555944463339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8576.9479 -8576.9479 -8658.0364 -8658.0364 313.82101 313.82101 23634.877 23634.877 2761.9784 2761.9784 50000 -8574.7894 -8574.7894 -8657.4215 -8657.4215 319.79486 319.79486 23653.392 23653.392 840.96857 840.96857 Loop time of 13.2912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.238 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 | 13.082 | 13.082 | 13.082 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041298 | 0.041298 | 0.041298 | 0.0 | 0.31 Output | 7.0895e-05 | 7.0895e-05 | 7.0895e-05 | 0.0 | 0.00 Modify | 0.14618 | 0.14618 | 0.14618 | 0.0 | 1.10 Other | | 0.02136 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5380.00 ave 5380 max 5380 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: 327310.0 ave 327310 max 327310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327310 Ave neighs/atom = 163.65500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.036724134062, Press = -0.283908958640603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8574.7894 -8574.7894 -8657.4215 -8657.4215 319.79486 319.79486 23653.392 23653.392 840.96857 840.96857 51000 -8578.924 -8578.924 -8659.5944 -8659.5944 312.20314 312.20314 23654.246 23654.246 -612.39674 -612.39674 Loop time of 13.2952 on 1 procs for 1000 steps with 2000 atoms Performance: 6.499 ns/day, 3.693 hours/ns, 75.215 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 | 13.086 | 13.086 | 13.086 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041534 | 0.041534 | 0.041534 | 0.0 | 0.31 Output | 0.00020956 | 0.00020956 | 0.00020956 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 1.10 Other | | 0.02134 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5373.00 ave 5373 max 5373 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: 326966.0 ave 326966 max 326966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326966 Ave neighs/atom = 163.48300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.030599474482, Press = -0.226110509500297 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8578.924 -8578.924 -8659.5944 -8659.5944 312.20314 312.20314 23654.246 23654.246 -612.39674 -612.39674 52000 -8576.8423 -8576.8423 -8656.7132 -8656.7132 309.10863 309.10863 23667.823 23667.823 -851.60817 -851.60817 Loop time of 13.2353 on 1 procs for 1000 steps with 2000 atoms Performance: 6.528 ns/day, 3.676 hours/ns, 75.556 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 | 13.029 | 13.029 | 13.029 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040817 | 0.040817 | 0.040817 | 0.0 | 0.31 Output | 7.3518e-05 | 7.3518e-05 | 7.3518e-05 | 0.0 | 0.00 Modify | 0.14445 | 0.14445 | 0.14445 | 0.0 | 1.09 Other | | 0.02075 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5360.00 ave 5360 max 5360 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: 327212.0 ave 327212 max 327212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327212 Ave neighs/atom = 163.60600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.019615652794, Press = -1.54015929522366 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8576.8423 -8576.8423 -8656.7132 -8656.7132 309.10863 309.10863 23667.823 23667.823 -851.60817 -851.60817 53000 -8577.336 -8577.336 -8658.7336 -8658.7336 315.01748 315.01748 23618.971 23618.971 4591.3352 4591.3352 Loop time of 13.1516 on 1 procs for 1000 steps with 2000 atoms Performance: 6.570 ns/day, 3.653 hours/ns, 76.037 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 | 12.946 | 12.946 | 12.946 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04084 | 0.04084 | 0.04084 | 0.0 | 0.31 Output | 8.4743e-05 | 8.4743e-05 | 8.4743e-05 | 0.0 | 0.00 Modify | 0.14373 | 0.14373 | 0.14373 | 0.0 | 1.09 Other | | 0.02079 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5350.00 ave 5350 max 5350 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: 326788.0 ave 326788 max 326788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326788 Ave neighs/atom = 163.39400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020864825693, Press = -0.551875478219369 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8577.336 -8577.336 -8658.7336 -8658.7336 315.01748 315.01748 23618.971 23618.971 4591.3352 4591.3352 54000 -8574.2891 -8574.2891 -8657.1516 -8657.1516 320.68663 320.68663 23673.75 23673.75 -592.29592 -592.29592 Loop time of 13.0663 on 1 procs for 1000 steps with 2000 atoms Performance: 6.612 ns/day, 3.630 hours/ns, 76.533 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 | 12.861 | 12.861 | 12.861 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041216 | 0.041216 | 0.041216 | 0.0 | 0.32 Output | 8.4428e-05 | 8.4428e-05 | 8.4428e-05 | 0.0 | 0.00 Modify | 0.14303 | 0.14303 | 0.14303 | 0.0 | 1.09 Other | | 0.02143 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5366.00 ave 5366 max 5366 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: 327594.0 ave 327594 max 327594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327594 Ave neighs/atom = 163.79700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.065524588602, Press = -0.528535479410433 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8574.2891 -8574.2891 -8657.1516 -8657.1516 320.68663 320.68663 23673.75 23673.75 -592.29592 -592.29592 55000 -8578.2607 -8578.2607 -8659.9788 -8659.9788 316.25728 316.25728 23645.85 23645.85 1026.0767 1026.0767 Loop time of 12.9655 on 1 procs for 1000 steps with 2000 atoms Performance: 6.664 ns/day, 3.602 hours/ns, 77.128 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.763 | 12.763 | 12.763 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040569 | 0.040569 | 0.040569 | 0.0 | 0.31 Output | 8.87e-05 | 8.87e-05 | 8.87e-05 | 0.0 | 0.00 Modify | 0.14053 | 0.14053 | 0.14053 | 0.0 | 1.08 Other | | 0.02097 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5370.00 ave 5370 max 5370 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: 326990.0 ave 326990 max 326990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326990 Ave neighs/atom = 163.49500 Neighbor list builds = 0 Dangerous builds = 0 23659.8822847952 LAMMPS calculation completed