LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173716 39.173716 39.173716) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 60115.200756225 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_534993486058_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.201 60115.201 3059.7538 3059.7538 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8379 -3709.8379 Loop time of 33.5696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.574 ns/day, 9.325 hours/ns, 29.789 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.414 | 33.414 | 33.414 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022204 | 0.022204 | 0.022204 | 0.0 | 0.07 Output | 0.00018806 | 0.00018806 | 0.00018806 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.36 Other | | 0.01113 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8379 -3709.8379 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61214 342.61214 60708.229 60708.229 -525.31809 -525.31809 Loop time of 37.1404 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.317 hours/ns, 26.925 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 | 36.989 | 36.989 | 36.989 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.06 Output | 7.0963e-05 | 7.0963e-05 | 7.0963e-05 | 0.0 | 0.00 Modify | 0.11878 | 0.11878 | 0.11878 | 0.0 | 0.32 Other | | 0.01068 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61214 342.61214 60708.229 60708.229 -525.31809 -525.31809 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92749 339.92749 60709.687 60709.687 -759.35362 -759.35362 Loop time of 36.9823 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.273 hours/ns, 27.040 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 | 36.832 | 36.832 | 36.832 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.06 Output | 7.6493e-05 | 7.6493e-05 | 7.6493e-05 | 0.0 | 0.00 Modify | 0.11808 | 0.11808 | 0.11808 | 0.0 | 0.32 Other | | 0.01068 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.9905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92749 339.92749 60709.687 60709.687 -759.35362 -759.35362 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.35041 342.35041 60694.946 60694.946 835.29575 835.29575 Loop time of 36.8692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.343 ns/day, 10.241 hours/ns, 27.123 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 | 36.719 | 36.719 | 36.719 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.06 Output | 6.5843e-05 | 6.5843e-05 | 6.5843e-05 | 0.0 | 0.00 Modify | 0.11781 | 0.11781 | 0.11781 | 0.0 | 0.32 Other | | 0.01049 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311934 ave 311934 max 311934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311934 Ave neighs/atom = 77.9835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.35041 342.35041 60694.946 60694.946 835.29575 835.29575 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62368 378.62368 Loop time of 36.8899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.247 hours/ns, 27.108 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 | 36.74 | 36.74 | 36.74 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021635 | 0.021635 | 0.021635 | 0.0 | 0.06 Output | 4.7649e-05 | 4.7649e-05 | 4.7649e-05 | 0.0 | 0.00 Modify | 0.11821 | 0.11821 | 0.11821 | 0.0 | 0.32 Other | | 0.01046 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.649616670263, Press = 323.638300494826 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62368 378.62368 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09295 957.09295 Loop time of 36.8546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.237 hours/ns, 27.134 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 | 36.701 | 36.701 | 36.701 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021579 | 0.021579 | 0.021579 | 0.0 | 0.06 Output | 3.3703e-05 | 3.3703e-05 | 3.3703e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.33 Other | | 0.01055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.59516624329, Press = -13.4421004632602 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09295 957.09295 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.13255 -450.13255 Loop time of 36.8571 on 1 procs for 1000 steps with 4000 atoms Performance: 2.344 ns/day, 10.238 hours/ns, 27.132 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 | 36.703 | 36.703 | 36.703 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021512 | 0.021512 | 0.021512 | 0.0 | 0.06 Output | 5.7518e-05 | 5.7518e-05 | 5.7518e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.33 Other | | 0.01054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972777961037, Press = 0.691534121217688 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.13255 -450.13255 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59347 331.59347 60701.369 60701.369 246.57794 246.57794 Loop time of 36.9345 on 1 procs for 1000 steps with 4000 atoms Performance: 2.339 ns/day, 10.260 hours/ns, 27.075 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 | 36.78 | 36.78 | 36.78 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.06 Output | 5.6766e-05 | 5.6766e-05 | 5.6766e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.33 Other | | 0.01071 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.230956101571, Press = -15.1089984438236 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59347 331.59347 60701.369 60701.369 246.57794 246.57794 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3417 2131.3417 Loop time of 37.3999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.310 ns/day, 10.389 hours/ns, 26.738 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 | 37.243 | 37.243 | 37.243 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.06 Output | 3.0247e-05 | 3.0247e-05 | 3.0247e-05 | 0.0 | 0.00 Modify | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.33 Other | | 0.01088 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421333260867, Press = 5.19290645209275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3417 2131.3417 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87121 330.87121 60748.361 60748.361 -1982.6347 -1982.6347 Loop time of 37.4561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.404 hours/ns, 26.698 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 | 37.299 | 37.299 | 37.299 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021912 | 0.021912 | 0.021912 | 0.0 | 0.06 Output | 4.6427e-05 | 4.6427e-05 | 4.6427e-05 | 0.0 | 0.00 Modify | 0.1243 | 0.1243 | 0.1243 | 0.0 | 0.33 Other | | 0.01094 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762933668473, Press = -4.45655520595166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87121 330.87121 60748.361 60748.361 -1982.6347 -1982.6347 11000 -22732.409 -22732.409 -22906.031 -22906.031 335.88499 335.88499 60700.943 60700.943 836.73655 836.73655 Loop time of 37.4935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.415 hours/ns, 26.671 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 | 37.338 | 37.338 | 37.338 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.06 Output | 3.2731e-05 | 3.2731e-05 | 3.2731e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.33 Other | | 0.01068 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640700474169, Press = -11.2866807955242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22732.409 -22732.409 -22906.031 -22906.031 335.88499 335.88499 60700.943 60700.943 836.73655 836.73655 12000 -22738.943 -22738.943 -22911.471 -22911.471 333.76742 333.76742 60711.355 60711.355 -379.70743 -379.70743 Loop time of 37.453 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.404 hours/ns, 26.700 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 | 37.296 | 37.296 | 37.296 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021955 | 0.021955 | 0.021955 | 0.0 | 0.06 Output | 4.5956e-05 | 4.5956e-05 | 4.5956e-05 | 0.0 | 0.00 Modify | 0.12373 | 0.12373 | 0.12373 | 0.0 | 0.33 Other | | 0.01095 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658770101127, Press = 4.76174799632594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22738.943 -22738.943 -22911.471 -22911.471 333.76742 333.76742 60711.355 60711.355 -379.70743 -379.70743 13000 -22732.354 -22732.354 -22906.997 -22906.997 337.85778 337.85778 60758.574 60758.574 -1946.8147 -1946.8147 Loop time of 37.2099 on 1 procs for 1000 steps with 4000 atoms Performance: 2.322 ns/day, 10.336 hours/ns, 26.875 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 | 37.054 | 37.054 | 37.054 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02187 | 0.02187 | 0.02187 | 0.0 | 0.06 Output | 4.5415e-05 | 4.5415e-05 | 4.5415e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.33 Other | | 0.01079 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311926 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.78175166493, Press = -1.52157098491679 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22732.354 -22732.354 -22906.997 -22906.997 337.85778 337.85778 60758.574 60758.574 -1946.8147 -1946.8147 14000 -22737.147 -22737.147 -22909.552 -22909.552 333.52961 333.52961 60678.358 60678.358 1272.2623 1272.2623 Loop time of 37.3075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.363 hours/ns, 26.804 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 | 37.152 | 37.152 | 37.152 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 0.06 Output | 3.0688e-05 | 3.0688e-05 | 3.0688e-05 | 0.0 | 0.00 Modify | 0.12323 | 0.12323 | 0.12323 | 0.0 | 0.33 Other | | 0.01066 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.94834674615, Press = -2.60293831849295 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22737.147 -22737.147 -22909.552 -22909.552 333.52961 333.52961 60678.358 60678.358 1272.2623 1272.2623 15000 -22739.541 -22739.541 -22909.466 -22909.466 328.73149 328.73149 60728.493 60728.493 -1006.2089 -1006.2089 Loop time of 37.3961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.310 ns/day, 10.388 hours/ns, 26.741 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 | 37.24 | 37.24 | 37.24 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021859 | 0.021859 | 0.021859 | 0.0 | 0.06 Output | 4.7278e-05 | 4.7278e-05 | 4.7278e-05 | 0.0 | 0.00 Modify | 0.12304 | 0.12304 | 0.12304 | 0.0 | 0.33 Other | | 0.01072 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.887197655815, Press = 2.59185710392513 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22739.541 -22739.541 -22909.466 -22909.466 328.73149 328.73149 60728.493 60728.493 -1006.2089 -1006.2089 16000 -22741.585 -22741.585 -22910.673 -22910.673 327.11221 327.11221 60723.951 60723.951 -1003.5883 -1003.5883 Loop time of 37.3701 on 1 procs for 1000 steps with 4000 atoms Performance: 2.312 ns/day, 10.381 hours/ns, 26.759 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 | 37.213 | 37.213 | 37.213 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02197 | 0.02197 | 0.02197 | 0.0 | 0.06 Output | 3.9864e-05 | 3.9864e-05 | 3.9864e-05 | 0.0 | 0.00 Modify | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.33 Other | | 0.01086 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.818471640936, Press = -4.70354025410769 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22741.585 -22741.585 -22910.673 -22910.673 327.11221 327.11221 60723.951 60723.951 -1003.5883 -1003.5883 17000 -22735.922 -22735.922 -22907.249 -22907.249 331.44428 331.44428 60685.124 60685.124 1373.3014 1373.3014 Loop time of 37.5281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.424 hours/ns, 26.647 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 | 37.371 | 37.371 | 37.371 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.06 Output | 2.9535e-05 | 2.9535e-05 | 2.9535e-05 | 0.0 | 0.00 Modify | 0.1243 | 0.1243 | 0.1243 | 0.0 | 0.33 Other | | 0.0107 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.596788424228, Press = -0.0744789218994742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22735.922 -22735.922 -22907.249 -22907.249 331.44428 331.44428 60685.124 60685.124 1373.3014 1373.3014 18000 -22738.671 -22738.671 -22909.626 -22909.626 330.72472 330.72472 60689.074 60689.074 888.66784 888.66784 Loop time of 37.6687 on 1 procs for 1000 steps with 4000 atoms Performance: 2.294 ns/day, 10.464 hours/ns, 26.547 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 | 37.511 | 37.511 | 37.511 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.06 Output | 4.6336e-05 | 4.6336e-05 | 4.6336e-05 | 0.0 | 0.00 Modify | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.33 Other | | 0.01083 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311926 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.482206902235, Press = 0.596407845226903 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22738.671 -22738.671 -22909.626 -22909.626 330.72472 330.72472 60689.074 60689.074 888.66784 888.66784 19000 -22737.681 -22737.681 -22910.812 -22910.812 334.93346 334.93346 60757.433 60757.433 -2412.1218 -2412.1218 Loop time of 37.7659 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.491 hours/ns, 26.479 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 | 37.607 | 37.607 | 37.607 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02219 | 0.02219 | 0.02219 | 0.0 | 0.06 Output | 3.6379e-05 | 3.6379e-05 | 3.6379e-05 | 0.0 | 0.00 Modify | 0.12543 | 0.12543 | 0.12543 | 0.0 | 0.33 Other | | 0.01095 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311934 ave 311934 max 311934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311934 Ave neighs/atom = 77.9835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.604406019978, Press = -3.32869428979862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22737.681 -22737.681 -22910.812 -22910.812 334.93346 334.93346 60757.433 60757.433 -2412.1218 -2412.1218 20000 -22736.616 -22736.616 -22910.941 -22910.941 337.24278 337.24278 60625.467 60625.467 3790.5826 3790.5826 Loop time of 37.77 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.492 hours/ns, 26.476 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 | 37.612 | 37.612 | 37.612 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022073 | 0.022073 | 0.022073 | 0.0 | 0.06 Output | 5.4462e-05 | 5.4462e-05 | 5.4462e-05 | 0.0 | 0.00 Modify | 0.12478 | 0.12478 | 0.12478 | 0.0 | 0.33 Other | | 0.01079 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598009387839, Press = -3.06251107297031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22736.616 -22736.616 -22910.941 -22910.941 337.24278 337.24278 60625.467 60625.467 3790.5826 3790.5826 21000 -22737.831 -22737.831 -22909.709 -22909.709 332.50989 332.50989 60645.345 60645.345 2956.375 2956.375 Loop time of 37.7343 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.482 hours/ns, 26.501 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 | 37.577 | 37.577 | 37.577 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.06 Output | 4.4534e-05 | 4.4534e-05 | 4.4534e-05 | 0.0 | 0.00 Modify | 0.12478 | 0.12478 | 0.12478 | 0.0 | 0.33 Other | | 0.01083 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311950 ave 311950 max 311950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311950 Ave neighs/atom = 77.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.589712944592, Press = 2.94406596619238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22737.831 -22737.831 -22909.709 -22909.709 332.50989 332.50989 60645.345 60645.345 2956.375 2956.375 22000 -22733.105 -22733.105 -22908.228 -22908.228 338.78789 338.78789 60720.598 60720.598 -266.12848 -266.12848 Loop time of 37.7494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.486 hours/ns, 26.490 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 | 37.591 | 37.591 | 37.591 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.06 Output | 3.2631e-05 | 3.2631e-05 | 3.2631e-05 | 0.0 | 0.00 Modify | 0.12495 | 0.12495 | 0.12495 | 0.0 | 0.33 Other | | 0.01095 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311932 ave 311932 max 311932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311932 Ave neighs/atom = 77.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.65405568617, Press = 1.05137858810253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22733.105 -22733.105 -22908.228 -22908.228 338.78789 338.78789 60720.598 60720.598 -266.12848 -266.12848 23000 -22739.248 -22739.248 -22911.892 -22911.892 333.99235 333.99235 60706.123 60706.123 -231.61393 -231.61393 Loop time of 37.7279 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.480 hours/ns, 26.506 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 | 37.57 | 37.57 | 37.57 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022302 | 0.022302 | 0.022302 | 0.0 | 0.06 Output | 5.2017e-05 | 5.2017e-05 | 5.2017e-05 | 0.0 | 0.00 Modify | 0.1248 | 0.1248 | 0.1248 | 0.0 | 0.33 Other | | 0.01074 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.630128510908, Press = -0.821546468866784 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22739.248 -22739.248 -22911.892 -22911.892 333.99235 333.99235 60706.123 60706.123 -231.61393 -231.61393 24000 -22736.229 -22736.229 -22908.782 -22908.782 333.8161 333.8161 60735.195 60735.195 -1233.6141 -1233.6141 Loop time of 37.7704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.492 hours/ns, 26.476 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 | 37.612 | 37.612 | 37.612 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022083 | 0.022083 | 0.022083 | 0.0 | 0.06 Output | 4.4534e-05 | 4.4534e-05 | 4.4534e-05 | 0.0 | 0.00 Modify | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.33 Other | | 0.01086 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.69725841135, Press = -2.46662541567323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22736.229 -22736.229 -22908.782 -22908.782 333.8161 333.8161 60735.195 60735.195 -1233.6141 -1233.6141 25000 -22735.902 -22735.902 -22907.442 -22907.442 331.85591 331.85591 60664.743 60664.743 2151.9421 2151.9421 Loop time of 37.7312 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.481 hours/ns, 26.503 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 | 37.573 | 37.573 | 37.573 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022264 | 0.022264 | 0.022264 | 0.0 | 0.06 Output | 3.193e-05 | 3.193e-05 | 3.193e-05 | 0.0 | 0.00 Modify | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.33 Other | | 0.01095 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.673680405698, Press = -2.03491204329616 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22735.902 -22735.902 -22907.442 -22907.442 331.85591 331.85591 60664.743 60664.743 2151.9421 2151.9421 26000 -22736.861 -22736.861 -22909.251 -22909.251 333.49965 333.49965 60703.52 60703.52 146.90102 146.90102 Loop time of 37.6935 on 1 procs for 1000 steps with 4000 atoms Performance: 2.292 ns/day, 10.470 hours/ns, 26.530 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 | 37.536 | 37.536 | 37.536 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02223 | 0.02223 | 0.02223 | 0.0 | 0.06 Output | 5.1166e-05 | 5.1166e-05 | 5.1166e-05 | 0.0 | 0.00 Modify | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.33 Other | | 0.01074 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.742415897681, Press = 1.74540043383842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22736.861 -22736.861 -22909.251 -22909.251 333.49965 333.49965 60703.52 60703.52 146.90102 146.90102 27000 -22733.563 -22733.563 -22905.217 -22905.217 332.07603 332.07603 60757.806 60757.806 -1814.1101 -1814.1101 Loop time of 37.7186 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.477 hours/ns, 26.512 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 | 37.561 | 37.561 | 37.561 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022093 | 0.022093 | 0.022093 | 0.0 | 0.06 Output | 3.0147e-05 | 3.0147e-05 | 3.0147e-05 | 0.0 | 0.00 Modify | 0.1246 | 0.1246 | 0.1246 | 0.0 | 0.33 Other | | 0.01084 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311930 ave 311930 max 311930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311930 Ave neighs/atom = 77.9825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.754346987304, Press = -0.250997152823967 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22733.563 -22733.563 -22905.217 -22905.217 332.07603 332.07603 60757.806 60757.806 -1814.1101 -1814.1101 28000 -22740.717 -22740.717 -22911.533 -22911.533 330.45474 330.45474 60711.404 60711.404 -509.01238 -509.01238 Loop time of 37.526 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.424 hours/ns, 26.648 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 | 37.369 | 37.369 | 37.369 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021924 | 0.021924 | 0.021924 | 0.0 | 0.06 Output | 5.6886e-05 | 5.6886e-05 | 5.6886e-05 | 0.0 | 0.00 Modify | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.33 Other | | 0.01086 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311920 ave 311920 max 311920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311920 Ave neighs/atom = 77.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.810192034466, Press = 0.477580415870289 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22740.717 -22740.717 -22911.533 -22911.533 330.45474 330.45474 60711.404 60711.404 -509.01238 -509.01238 29000 -22735.72 -22735.72 -22908.603 -22908.603 334.45282 334.45282 60706.014 60706.014 252.77249 252.77249 Loop time of 37.2447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.346 hours/ns, 26.849 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 | 37.089 | 37.089 | 37.089 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021928 | 0.021928 | 0.021928 | 0.0 | 0.06 Output | 4.845e-05 | 4.845e-05 | 4.845e-05 | 0.0 | 0.00 Modify | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.33 Other | | 0.01069 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.781152649243, Press = -1.26493586215594 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22735.72 -22735.72 -22908.603 -22908.603 334.45282 334.45282 60706.014 60706.014 252.77249 252.77249 30000 -22741.623 -22741.623 -22912.331 -22912.331 330.2453 330.2453 60654.112 60654.112 2053.6333 2053.6333 Loop time of 37.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.308 hours/ns, 26.948 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 | 36.953 | 36.953 | 36.953 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.06 Output | 3.3382e-05 | 3.3382e-05 | 3.3382e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.33 Other | | 0.01069 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.691007785853, Press = 1.4799858040378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22741.623 -22741.623 -22912.331 -22912.331 330.2453 330.2453 60654.112 60654.112 2053.6333 2053.6333 31000 -22737.393 -22737.393 -22906.111 -22906.111 326.39713 326.39713 60744.896 60744.896 -1351.5739 -1351.5739 Loop time of 37.0418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.289 hours/ns, 26.997 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 | 36.886 | 36.886 | 36.886 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021694 | 0.021694 | 0.021694 | 0.0 | 0.06 Output | 5.5453e-05 | 5.5453e-05 | 5.5453e-05 | 0.0 | 0.00 Modify | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.33 Other | | 0.0108 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.678172476616, Press = 0.822159741247219 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22737.393 -22737.393 -22906.111 -22906.111 326.39713 326.39713 60744.896 60744.896 -1351.5739 -1351.5739 32000 -22739.016 -22739.016 -22911.235 -22911.235 333.16967 333.16967 60651.095 60651.095 2362.6107 2362.6107 Loop time of 37.1381 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.316 hours/ns, 26.927 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 | 36.983 | 36.983 | 36.983 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021776 | 0.021776 | 0.021776 | 0.0 | 0.06 Output | 4.3271e-05 | 4.3271e-05 | 4.3271e-05 | 0.0 | 0.00 Modify | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.33 Other | | 0.01066 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.656497668103, Press = 0.574250699275031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22739.016 -22739.016 -22911.235 -22911.235 333.16967 333.16967 60651.095 60651.095 2362.6107 2362.6107 33000 -22736.128 -22736.128 -22908.765 -22908.765 333.9785 333.9785 60749.44 60749.44 -1921.1545 -1921.1545 Loop time of 37.1118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.309 hours/ns, 26.946 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 | 36.956 | 36.956 | 36.956 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021789 | 0.021789 | 0.021789 | 0.0 | 0.06 Output | 3.6177e-05 | 3.6177e-05 | 3.6177e-05 | 0.0 | 0.00 Modify | 0.12295 | 0.12295 | 0.12295 | 0.0 | 0.33 Other | | 0.01074 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.600025539853, Press = -0.131092987681956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22736.128 -22736.128 -22908.765 -22908.765 333.9785 333.9785 60749.44 60749.44 -1921.1545 -1921.1545 34000 -22736.059 -22736.059 -22907.515 -22907.515 331.69477 331.69477 60714.41 60714.41 -125.78999 -125.78999 Loop time of 37.1053 on 1 procs for 1000 steps with 4000 atoms Performance: 2.329 ns/day, 10.307 hours/ns, 26.950 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 | 36.95 | 36.95 | 36.95 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.06 Output | 5.1707e-05 | 5.1707e-05 | 5.1707e-05 | 0.0 | 0.00 Modify | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.33 Other | | 0.01083 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311898 ave 311898 max 311898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311898 Ave neighs/atom = 77.9745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.546664256184, Press = -1.44249222025167 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22736.059 -22736.059 -22907.515 -22907.515 331.69477 331.69477 60714.41 60714.41 -125.78999 -125.78999 35000 -22741.38 -22741.38 -22911.133 -22911.133 328.39824 328.39824 60647.723 60647.723 2428.7209 2428.7209 Loop time of 37.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 2.330 ns/day, 10.299 hours/ns, 26.970 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 | 36.923 | 36.923 | 36.923 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 0.06 Output | 3.1269e-05 | 3.1269e-05 | 3.1269e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.33 Other | | 0.01057 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470304961085, Press = 0.790672912590728 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22741.38 -22741.38 -22911.133 -22911.133 328.39824 328.39824 60647.723 60647.723 2428.7209 2428.7209 36000 -22739.657 -22739.657 -22909.596 -22909.596 328.75835 328.75835 60754.775 60754.775 -2291.1564 -2291.1564 Loop time of 37.1553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.321 hours/ns, 26.914 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 | 37 | 37 | 37 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021831 | 0.021831 | 0.021831 | 0.0 | 0.06 Output | 5.2118e-05 | 5.2118e-05 | 5.2118e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.33 Other | | 0.0107 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457229177064, Press = 1.17878543176056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22739.657 -22739.657 -22909.596 -22909.596 328.75835 328.75835 60754.775 60754.775 -2291.1564 -2291.1564 37000 -22730.284 -22730.284 -22904.946 -22904.946 337.89625 337.89625 60737.418 60737.418 -795.10651 -795.10651 Loop time of 37.1974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.333 hours/ns, 26.884 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 | 37.041 | 37.041 | 37.041 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.06 Output | 4.9813e-05 | 4.9813e-05 | 4.9813e-05 | 0.0 | 0.00 Modify | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.33 Other | | 0.01079 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.494298747289, Press = -1.12081515401889 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22730.284 -22730.284 -22904.946 -22904.946 337.89625 337.89625 60737.418 60737.418 -795.10651 -795.10651 38000 -22734.198 -22734.198 -22909.804 -22909.804 339.72127 339.72127 60686.144 60686.144 927.70613 927.70613 Loop time of 37.1578 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.322 hours/ns, 26.912 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 | 37.003 | 37.003 | 37.003 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 0.06 Output | 5.9712e-05 | 5.9712e-05 | 5.9712e-05 | 0.0 | 0.00 Modify | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.33 Other | | 0.01062 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527410525982, Press = -0.0616998558637646 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22734.198 -22734.198 -22909.804 -22909.804 339.72127 339.72127 60686.144 60686.144 927.70613 927.70613 39000 -22742.098 -22742.098 -22909.836 -22909.836 324.50189 324.50189 60744.896 60744.896 -1866.7536 -1866.7536 Loop time of 37.1391 on 1 procs for 1000 steps with 4000 atoms Performance: 2.326 ns/day, 10.316 hours/ns, 26.926 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 | 36.984 | 36.984 | 36.984 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 0.06 Output | 5.0314e-05 | 5.0314e-05 | 5.0314e-05 | 0.0 | 0.00 Modify | 0.12297 | 0.12297 | 0.12297 | 0.0 | 0.33 Other | | 0.01072 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.527486731077, Press = 0.171500870674199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22742.098 -22742.098 -22909.836 -22909.836 324.50189 324.50189 60744.896 60744.896 -1866.7536 -1866.7536 40000 -22734.095 -22734.095 -22906.411 -22906.411 333.3565 333.3565 60695.017 60695.017 929.65047 929.65047 Loop time of 37.108 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.308 hours/ns, 26.948 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 | 36.953 | 36.953 | 36.953 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 0.06 Output | 3.1909e-05 | 3.1909e-05 | 3.1909e-05 | 0.0 | 0.00 Modify | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.33 Other | | 0.01076 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.9885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489716167138, Press = -0.468881897906746 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22734.095 -22734.095 -22906.411 -22906.411 333.3565 333.3565 60695.017 60695.017 929.65047 929.65047 41000 -22743.888 -22743.888 -22910.116 -22910.116 321.58051 321.58051 60633.024 60633.024 3306.4267 3306.4267 Loop time of 36.9558 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.265 hours/ns, 27.059 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 | 36.801 | 36.801 | 36.801 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.06 Output | 5.2869e-05 | 5.2869e-05 | 5.2869e-05 | 0.0 | 0.00 Modify | 0.12238 | 0.12238 | 0.12238 | 0.0 | 0.33 Other | | 0.01062 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437865851966, Press = 0.563062211513564 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22743.888 -22743.888 -22910.116 -22910.116 321.58051 321.58051 60633.024 60633.024 3306.4267 3306.4267 42000 -22734.268 -22734.268 -22909.095 -22909.095 338.21474 338.21474 60746.097 60746.097 -1662.6194 -1662.6194 Loop time of 36.7049 on 1 procs for 1000 steps with 4000 atoms Performance: 2.354 ns/day, 10.196 hours/ns, 27.244 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 | 36.551 | 36.551 | 36.551 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021479 | 0.021479 | 0.021479 | 0.0 | 0.06 Output | 4.9853e-05 | 4.9853e-05 | 4.9853e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.33 Other | | 0.01048 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407940760303, Press = 1.01520888808909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22734.268 -22734.268 -22909.095 -22909.095 338.21474 338.21474 60746.097 60746.097 -1662.6194 -1662.6194 43000 -22733.113 -22733.113 -22908.042 -22908.042 338.41155 338.41155 60666.366 60666.366 2143.6117 2143.6117 Loop time of 36.7696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.214 hours/ns, 27.196 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 | 36.617 | 36.617 | 36.617 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 0.06 Output | 3.2371e-05 | 3.2371e-05 | 3.2371e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.33 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311932 ave 311932 max 311932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311932 Ave neighs/atom = 77.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411092154825, Press = -1.1576334609917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22733.113 -22733.113 -22908.042 -22908.042 338.41155 338.41155 60666.366 60666.366 2143.6117 2143.6117 44000 -22736.752 -22736.752 -22909.831 -22909.831 334.83419 334.83419 60676.494 60676.494 1431.5244 1431.5244 Loop time of 36.7301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.226 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 | 36.577 | 36.577 | 36.577 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021401 | 0.021401 | 0.021401 | 0.0 | 0.06 Output | 5.1927e-05 | 5.1927e-05 | 5.1927e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.33 Other | | 0.01032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.9845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.456855514368, Press = 1.74593975535813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22736.752 -22736.752 -22909.831 -22909.831 334.83419 334.83419 60676.494 60676.494 1431.5244 1431.5244 45000 -22735.791 -22735.791 -22910.325 -22910.325 337.64909 337.64909 60750.405 60750.405 -2073.3048 -2073.3048 Loop time of 36.8375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.345 ns/day, 10.233 hours/ns, 27.146 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 | 36.684 | 36.684 | 36.684 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 0.06 Output | 4.3712e-05 | 4.3712e-05 | 4.3712e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.33 Other | | 0.01035 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434313151486, Press = -0.377845049625847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22735.791 -22735.791 -22910.325 -22910.325 337.64909 337.64909 60750.405 60750.405 -2073.3048 -2073.3048 46000 -22738.04 -22738.04 -22909.938 -22909.938 332.54706 332.54706 60709.562 60709.562 -127.76169 -127.76169 Loop time of 36.7416 on 1 procs for 1000 steps with 4000 atoms Performance: 2.352 ns/day, 10.206 hours/ns, 27.217 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 | 36.589 | 36.589 | 36.589 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021535 | 0.021535 | 0.021535 | 0.0 | 0.06 Output | 3.2791e-05 | 3.2791e-05 | 3.2791e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.33 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.9805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448422463427, Press = -1.16469390217705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22738.04 -22738.04 -22909.938 -22909.938 332.54706 332.54706 60709.562 60709.562 -127.76169 -127.76169 47000 -22736.762 -22736.762 -22911.425 -22911.425 337.89741 337.89741 60637.777 60637.777 3096.3758 3096.3758 Loop time of 36.7008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.354 ns/day, 10.195 hours/ns, 27.247 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 | 36.548 | 36.548 | 36.548 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021469 | 0.021469 | 0.021469 | 0.0 | 0.06 Output | 5.1326e-05 | 5.1326e-05 | 5.1326e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.33 Other | | 0.01032 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311928 ave 311928 max 311928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311928 Ave neighs/atom = 77.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.409716457589, Press = 0.228005581315229 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22736.762 -22736.762 -22911.425 -22911.425 337.89741 337.89741 60637.777 60637.777 3096.3758 3096.3758 48000 -22739.296 -22739.296 -22906.211 -22906.211 322.90968 322.90968 60762.789 60762.789 -2215.5046 -2215.5046 Loop time of 36.7418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.352 ns/day, 10.206 hours/ns, 27.217 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 | 36.589 | 36.589 | 36.589 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021459 | 0.021459 | 0.021459 | 0.0 | 0.06 Output | 3.0788e-05 | 3.0788e-05 | 3.0788e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.33 Other | | 0.01028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443764275516, Press = 0.374498027463257 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22739.296 -22739.296 -22906.211 -22906.211 322.90968 322.90968 60762.789 60762.789 -2215.5046 -2215.5046 49000 -22732.559 -22732.559 -22907.754 -22907.754 338.92679 338.92679 60749.833 60749.833 -1653.1514 -1653.1514 Loop time of 36.7252 on 1 procs for 1000 steps with 4000 atoms Performance: 2.353 ns/day, 10.201 hours/ns, 27.229 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 | 36.572 | 36.572 | 36.572 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.06 Output | 5.1727e-05 | 5.1727e-05 | 5.1727e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.33 Other | | 0.01033 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311934 ave 311934 max 311934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311934 Ave neighs/atom = 77.9835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481545763827, Press = -0.374900989512272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22732.559 -22732.559 -22907.754 -22907.754 338.92679 338.92679 60749.833 60749.833 -1653.1514 -1653.1514 50000 -22738.556 -22738.556 -22909.383 -22909.383 330.47527 330.47527 60668.015 60668.015 1801.0237 1801.0237 Loop time of 36.7243 on 1 procs for 1000 steps with 4000 atoms Performance: 2.353 ns/day, 10.201 hours/ns, 27.230 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 | 36.571 | 36.571 | 36.571 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02141 | 0.02141 | 0.02141 | 0.0 | 0.06 Output | 4.791e-05 | 4.791e-05 | 4.791e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.33 Other | | 0.01031 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444618616176, Press = -0.512911637851405 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22738.556 -22738.556 -22909.383 -22909.383 330.47527 330.47527 60668.015 60668.015 1801.0237 1801.0237 51000 -22738.311 -22738.311 -22910.743 -22910.743 333.58047 333.58047 60702.654 60702.654 -26.155785 -26.155785 Loop time of 36.7647 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.212 hours/ns, 27.200 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 | 36.612 | 36.612 | 36.612 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.06 Output | 3.2772e-05 | 3.2772e-05 | 3.2772e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.33 Other | | 0.0103 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.9855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432197181675, Press = 0.820693645195441 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22738.311 -22738.311 -22910.743 -22910.743 333.58047 333.58047 60702.654 60702.654 -26.155785 -26.155785 52000 -22734.706 -22734.706 -22907.875 -22907.875 335.0071 335.0071 60775.626 60775.626 -2986.179 -2986.179 Loop time of 36.8364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.346 ns/day, 10.232 hours/ns, 27.147 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 | 36.683 | 36.683 | 36.683 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.06 Output | 5.3891e-05 | 5.3891e-05 | 5.3891e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.33 Other | | 0.01037 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408619222993, Press = -0.631419325219215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22734.706 -22734.706 -22907.875 -22907.875 335.0071 335.0071 60775.626 60775.626 -2986.179 -2986.179 53000 -22741.063 -22741.063 -22914.536 -22914.536 335.59537 335.59537 60654.199 60654.199 1923.309 1923.309 Loop time of 37.0182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.334 ns/day, 10.283 hours/ns, 27.014 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 | 36.863 | 36.863 | 36.863 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.06 Output | 3.0467e-05 | 3.0467e-05 | 3.0467e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.33 Other | | 0.01039 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311910 ave 311910 max 311910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311910 Ave neighs/atom = 77.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.370074753448, Press = -0.31578546520363 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22741.063 -22741.063 -22914.536 -22914.536 335.59537 335.59537 60654.199 60654.199 1923.309 1923.309 54000 -22733.824 -22733.824 -22906.199 -22906.199 333.47031 333.47031 60743.696 60743.696 -1211.6035 -1211.6035 Loop time of 36.9887 on 1 procs for 1000 steps with 4000 atoms Performance: 2.336 ns/day, 10.275 hours/ns, 27.035 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 | 36.835 | 36.835 | 36.835 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.06 Output | 5.2348e-05 | 5.2348e-05 | 5.2348e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.33 Other | | 0.01034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311950 ave 311950 max 311950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311950 Ave neighs/atom = 77.9875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329533471747, Press = -0.503241521876558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22733.824 -22733.824 -22906.199 -22906.199 333.47031 333.47031 60743.696 60743.696 -1211.6035 -1211.6035 55000 -22737.816 -22737.816 -22909.663 -22909.663 332.44939 332.44939 60656.231 60656.231 2381.107 2381.107 Loop time of 36.9777 on 1 procs for 1000 steps with 4000 atoms Performance: 2.337 ns/day, 10.272 hours/ns, 27.043 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 | 36.824 | 36.824 | 36.824 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02159 | 0.02159 | 0.02159 | 0.0 | 0.06 Output | 4.802e-05 | 4.802e-05 | 4.802e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.33 Other | | 0.01036 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985 Neighbor list builds = 0 Dangerous builds = 0 60709.1042624535 LAMMPS calculation completed