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: 60115.2000702143 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_280985530673_002#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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 60115.2 60115.2 3059.775 3059.775 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8385 -3709.8385 Loop time of 40.6628 on 1 procs for 1000 steps with 4000 atoms Performance: 2.125 ns/day, 11.295 hours/ns, 24.592 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 | 40.51 | 40.51 | 40.51 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02196 | 0.02196 | 0.02196 | 0.0 | 0.05 Output | 0.00029388 | 0.00029388 | 0.00029388 | 0.0 | 0.00 Modify | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.29 Other | | 0.01087 | | | 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 -3709.8385 -3709.8385 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61214 342.61214 60708.229 60708.229 -525.31882 -525.31882 Loop time of 45.2354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.565 hours/ns, 22.107 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 | 45.085 | 45.085 | 45.085 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.05 Output | 9.8855e-05 | 9.8855e-05 | 9.8855e-05 | 0.0 | 0.00 Modify | 0.11815 | 0.11815 | 0.11815 | 0.0 | 0.26 Other | | 0.01063 | | | 0.02 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: 326364 ave 326364 max 326364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326364 Ave neighs/atom = 81.591 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 -525.31882 -525.31882 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92748 339.92748 60709.687 60709.687 -759.35459 -759.35459 Loop time of 45.58 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.661 hours/ns, 21.939 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 | 45.43 | 45.43 | 45.43 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021672 | 0.021672 | 0.021672 | 0.0 | 0.05 Output | 6.4401e-05 | 6.4401e-05 | 6.4401e-05 | 0.0 | 0.00 Modify | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.26 Other | | 0.01052 | | | 0.02 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: 326902 ave 326902 max 326902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326902 Ave neighs/atom = 81.7255 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 -22913.914 339.92748 339.92748 60709.687 60709.687 -759.35459 -759.35459 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.35041 342.35041 60694.946 60694.946 835.29626 835.29626 Loop time of 45.3819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.606 hours/ns, 22.035 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 | 45.232 | 45.232 | 45.232 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.05 Output | 7.6393e-05 | 7.6393e-05 | 7.6393e-05 | 0.0 | 0.00 Modify | 0.11782 | 0.11782 | 0.11782 | 0.0 | 0.26 Other | | 0.0105 | | | 0.02 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: 326742 ave 326742 max 326742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326742 Ave neighs/atom = 81.6855 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 60694.946 835.29626 835.29626 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62135 378.62135 Loop time of 45.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.647 hours/ns, 21.964 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 | 45.379 | 45.379 | 45.379 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021549 | 0.021549 | 0.021549 | 0.0 | 0.05 Output | 3.6328e-05 | 3.6328e-05 | 3.6328e-05 | 0.0 | 0.00 Modify | 0.11832 | 0.11832 | 0.11832 | 0.0 | 0.26 Other | | 0.01051 | | | 0.02 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: 326936 ave 326936 max 326936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326936 Ave neighs/atom = 81.734 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.649616783677, Press = 323.638581881024 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 60703.787 378.62135 378.62135 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09403 957.09403 Loop time of 45.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.956 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 | 45.391 | 45.391 | 45.391 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 0.05 Output | 6.8459e-05 | 6.8459e-05 | 6.8459e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.27 Other | | 0.0105 | | | 0.02 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: 326804 ave 326804 max 326804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326804 Ave neighs/atom = 81.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595166390464, Press = -13.4420912649412 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 60683.166 957.09403 957.09403 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.12787 -450.12787 Loop time of 45.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.653 hours/ns, 21.954 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 | 45.396 | 45.396 | 45.396 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.05 Output | 4.809e-05 | 4.809e-05 | 4.809e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.27 Other | | 0.01054 | | | 0.02 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: 326988 ave 326988 max 326988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326988 Ave neighs/atom = 81.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972777973184, Press = 0.691561868521316 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 -450.12787 -450.12787 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59347 331.59347 60701.369 60701.369 246.57863 246.57863 Loop time of 45.4806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.634 hours/ns, 21.987 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 | 45.327 | 45.327 | 45.327 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021891 | 0.021891 | 0.021891 | 0.0 | 0.05 Output | 5.2308e-05 | 5.2308e-05 | 5.2308e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.27 Other | | 0.01051 | | | 0.02 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: 326696 ave 326696 max 326696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326696 Ave neighs/atom = 81.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.230956001465, Press = -15.1090077625588 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 60701.369 246.57863 246.57863 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3426 2131.3426 Loop time of 45.5375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.649 hours/ns, 21.960 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 | 45.384 | 45.384 | 45.384 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 0.05 Output | 4.0536e-05 | 4.0536e-05 | 4.0536e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.27 Other | | 0.01049 | | | 0.02 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: 326820 ave 326820 max 326820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326820 Ave neighs/atom = 81.705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421332643627, Press = 5.19288343706125 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 2131.3426 2131.3426 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.8712 330.8712 60748.361 60748.361 -1982.6363 -1982.6363 Loop time of 45.5677 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.658 hours/ns, 21.945 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 | 45.414 | 45.414 | 45.414 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.05 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.27 Other | | 0.01055 | | | 0.02 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: 327078 ave 327078 max 327078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327078 Ave neighs/atom = 81.7695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762933561235, Press = -4.45654365682329 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 -22909.913 330.8712 330.8712 60748.361 60748.361 -1982.6363 -1982.6363 11000 -22732.408 -22732.408 -22906.031 -22906.031 335.88526 335.88526 60700.944 60700.944 836.72723 836.72723 Loop time of 45.5003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.978 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 | 45.347 | 45.347 | 45.347 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.05 Output | 4.9162e-05 | 4.9162e-05 | 4.9162e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.27 Other | | 0.01049 | | | 0.02 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: 326604 ave 326604 max 326604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326604 Ave neighs/atom = 81.651 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640690705039, Press = -11.2870472615983 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22732.408 -22732.408 -22906.031 -22906.031 335.88526 335.88526 60700.944 60700.944 836.72723 836.72723 12000 -22738.943 -22738.943 -22911.471 -22911.471 333.76689 333.76689 60711.355 60711.355 -379.72249 -379.72249 Loop time of 45.5697 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.658 hours/ns, 21.944 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 | 45.415 | 45.415 | 45.415 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021733 | 0.021733 | 0.021733 | 0.0 | 0.05 Output | 5.2619e-05 | 5.2619e-05 | 5.2619e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.27 Other | | 0.01054 | | | 0.02 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: 326870 ave 326870 max 326870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326870 Ave neighs/atom = 81.7175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658839010475, Press = 4.76174185020192 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 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 -22911.471 333.76689 333.76689 60711.355 60711.355 -379.72249 -379.72249 13000 -22732.365 -22732.365 -22907.001 -22907.001 337.84538 337.84538 60758.563 60758.563 -1946.952 -1946.952 Loop time of 45.5238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.645 hours/ns, 21.967 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 | 45.369 | 45.369 | 45.369 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.05 Output | 3.4265e-05 | 3.4265e-05 | 3.4265e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.27 Other | | 0.0105 | | | 0.02 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: 326774 ave 326774 max 326774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326774 Ave neighs/atom = 81.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.781318509585, Press = -1.52234005510972 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22732.365 -22732.365 -22907.001 -22907.001 337.84538 337.84538 60758.563 60758.563 -1946.952 -1946.952 14000 -22737.038 -22737.038 -22909.505 -22909.505 333.64733 333.64733 60678.536 60678.536 1271.6522 1271.6522 Loop time of 45.4676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.630 hours/ns, 21.994 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 | 45.313 | 45.313 | 45.313 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02191 | 0.02191 | 0.02191 | 0.0 | 0.05 Output | 6.8328e-05 | 6.8328e-05 | 6.8328e-05 | 0.0 | 0.00 Modify | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.27 Other | | 0.01055 | | | 0.02 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: 326724 ave 326724 max 326724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326724 Ave neighs/atom = 81.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.94948737285, Press = -2.5837138490622 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22737.038 -22737.038 -22909.505 -22909.505 333.64733 333.64733 60678.536 60678.536 1271.6522 1271.6522 15000 -22739.723 -22739.723 -22909.567 -22909.567 328.57441 328.57441 60728.182 60728.182 -1006.9297 -1006.9297 Loop time of 45.503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.640 hours/ns, 21.977 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 | 45.349 | 45.349 | 45.349 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021533 | 0.021533 | 0.021533 | 0.0 | 0.05 Output | 6.9951e-05 | 6.9951e-05 | 6.9951e-05 | 0.0 | 0.00 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.27 Other | | 0.01058 | | | 0.02 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: 327084 ave 327084 max 327084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327084 Ave neighs/atom = 81.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.884441195479, Press = 2.59740535887493 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22739.723 -22739.723 -22909.567 -22909.567 328.57441 328.57441 60728.182 60728.182 -1006.9297 -1006.9297 16000 -22735.851 -22735.851 -22907.966 -22907.966 332.96758 332.96758 60732.236 60732.236 -963.36239 -963.36239 Loop time of 45.3859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.607 hours/ns, 22.033 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 | 45.232 | 45.232 | 45.232 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.05 Output | 4.9523e-05 | 4.9523e-05 | 4.9523e-05 | 0.0 | 0.00 Modify | 0.12197 | 0.12197 | 0.12197 | 0.0 | 0.27 Other | | 0.01057 | | | 0.02 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: 326646 ave 326646 max 326646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326646 Ave neighs/atom = 81.6615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.83280664423, Press = -4.36987414847759 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22735.851 -22735.851 -22907.966 -22907.966 332.96758 332.96758 60732.236 60732.236 -963.36239 -963.36239 17000 -22736.94 -22736.94 -22908.008 -22908.008 330.94188 330.94188 60685.732 60685.732 1249.6278 1249.6278 Loop time of 45.5262 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.646 hours/ns, 21.965 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 | 45.372 | 45.372 | 45.372 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.05 Output | 3.2121e-05 | 3.2121e-05 | 3.2121e-05 | 0.0 | 0.00 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 0.27 Other | | 0.01054 | | | 0.02 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: 326752 ave 326752 max 326752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326752 Ave neighs/atom = 81.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.784863429657, Press = -0.222451931213795 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22736.94 -22736.94 -22908.008 -22908.008 330.94188 330.94188 60685.732 60685.732 1249.6278 1249.6278 18000 -22730.826 -22730.826 -22905.396 -22905.396 337.71761 337.71761 60700.903 60700.903 970.24875 970.24875 Loop time of 45.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.706 hours/ns, 21.863 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 | 45.585 | 45.585 | 45.585 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.05 Output | 6.9371e-05 | 6.9371e-05 | 6.9371e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.27 Other | | 0.01065 | | | 0.02 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: 326984 ave 326984 max 326984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326984 Ave neighs/atom = 81.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.945520618876, Press = 0.609872905240825 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22730.826 -22730.826 -22905.396 -22905.396 337.71761 337.71761 60700.903 60700.903 970.24875 970.24875 19000 -22735.161 -22735.161 -22909.081 -22909.081 336.46009 336.46009 60768.503 60768.503 -2675.2388 -2675.2388 Loop time of 45.768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.713 hours/ns, 21.849 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 | 45.613 | 45.613 | 45.613 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.05 Output | 4.4073e-05 | 4.4073e-05 | 4.4073e-05 | 0.0 | 0.00 Modify | 0.12272 | 0.12272 | 0.12272 | 0.0 | 0.27 Other | | 0.01062 | | | 0.02 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: 326830 ave 326830 max 326830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326830 Ave neighs/atom = 81.7075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.911882407602, Press = -3.15887546185787 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22735.161 -22735.161 -22909.081 -22909.081 336.46009 336.46009 60768.503 60768.503 -2675.2388 -2675.2388 20000 -22737.991 -22737.991 -22911.567 -22911.567 335.79383 335.79383 60623.553 60623.553 3786.0678 3786.0678 Loop time of 45.4488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.625 hours/ns, 22.003 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 | 45.295 | 45.295 | 45.295 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 0.05 Output | 4.6508e-05 | 4.6508e-05 | 4.6508e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.27 Other | | 0.01057 | | | 0.02 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: 326584 ave 326584 max 326584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326584 Ave neighs/atom = 81.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.956971563118, Press = -3.43587844767893 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22737.991 -22737.991 -22911.567 -22911.567 335.79383 335.79383 60623.553 60623.553 3786.0678 3786.0678 21000 -22739.586 -22739.586 -22910.867 -22910.867 331.35315 331.35315 60642.186 60642.186 2945.2541 2945.2541 Loop time of 45.5354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.649 hours/ns, 21.961 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 | 45.381 | 45.381 | 45.381 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.05 Output | 3.2972e-05 | 3.2972e-05 | 3.2972e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.27 Other | | 0.01053 | | | 0.02 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: 327188 ave 327188 max 327188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327188 Ave neighs/atom = 81.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.932478812414, Press = 2.83338896961975 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22739.586 -22739.586 -22910.867 -22910.867 331.35315 331.35315 60642.186 60642.186 2945.2541 2945.2541 22000 -22739.072 -22739.072 -22910.552 -22910.552 331.73898 331.73898 60717.561 60717.561 -505.67271 -505.67271 Loop time of 45.3781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.605 hours/ns, 22.037 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 | 45.224 | 45.224 | 45.224 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.05 Output | 6.5723e-05 | 6.5723e-05 | 6.5723e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.27 Other | | 0.01057 | | | 0.02 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: 327266 ave 327266 max 327266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327266 Ave neighs/atom = 81.8165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.891459492088, Press = 0.81772516071216 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22739.072 -22739.072 -22910.552 -22910.552 331.73898 331.73898 60717.561 60717.561 -505.67271 -505.67271 23000 -22735.854 -22735.854 -22909.402 -22909.402 335.7407 335.7407 60711.018 60711.018 -105.56656 -105.56656 Loop time of 45.3418 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.595 hours/ns, 22.055 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 | 45.188 | 45.188 | 45.188 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.05 Output | 4.5615e-05 | 4.5615e-05 | 4.5615e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.27 Other | | 0.01055 | | | 0.02 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: 326774 ave 326774 max 326774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326774 Ave neighs/atom = 81.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.739656037072, Press = -0.902221272747202 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22735.854 -22735.854 -22909.402 -22909.402 335.7407 335.7407 60711.018 60711.018 -105.56656 -105.56656 24000 -22738.532 -22738.532 -22909.624 -22909.624 330.9893 330.9893 60732.701 60732.701 -1244.1424 -1244.1424 Loop time of 45.3972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.610 hours/ns, 22.028 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 | 45.244 | 45.244 | 45.244 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021558 | 0.021558 | 0.021558 | 0.0 | 0.05 Output | 4.6056e-05 | 4.6056e-05 | 4.6056e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.27 Other | | 0.01053 | | | 0.02 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: 326592 ave 326592 max 326592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326592 Ave neighs/atom = 81.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.678026503325, Press = -2.25102522477324 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22738.532 -22738.532 -22909.624 -22909.624 330.9893 330.9893 60732.701 60732.701 -1244.1424 -1244.1424 25000 -22736.225 -22736.225 -22907.842 -22907.842 332.0046 332.0046 60671.351 60671.351 1805.3748 1805.3748 Loop time of 45.4346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.902 ns/day, 12.621 hours/ns, 22.010 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 | 45.281 | 45.281 | 45.281 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.05 Output | 3.8292e-05 | 3.8292e-05 | 3.8292e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.27 Other | | 0.01051 | | | 0.02 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: 326666 ave 326666 max 326666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326666 Ave neighs/atom = 81.6665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.686871888728, Press = -2.51259465373256 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22736.225 -22736.225 -22907.842 -22907.842 332.0046 332.0046 60671.351 60671.351 1805.3748 1805.3748 26000 -22740.125 -22740.125 -22910.918 -22910.918 330.41044 330.41044 60690.251 60690.251 515.62996 515.62996 Loop time of 45.3939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.903 ns/day, 12.609 hours/ns, 22.029 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 | 45.24 | 45.24 | 45.24 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.05 Output | 4.5716e-05 | 4.5716e-05 | 4.5716e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.27 Other | | 0.01054 | | | 0.02 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: 326906 ave 326906 max 326906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326906 Ave neighs/atom = 81.7265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.661409714845, Press = 1.70915903405827 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22740.125 -22740.125 -22910.918 -22910.918 330.41044 330.41044 60690.251 60690.251 515.62996 515.62996 27000 -22734.293 -22734.293 -22906.092 -22906.092 332.35731 332.35731 60755.948 60755.948 -1826.9773 -1826.9773 Loop time of 45.4863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.635 hours/ns, 21.985 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 | 45.333 | 45.333 | 45.333 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021562 | 0.021562 | 0.021562 | 0.0 | 0.05 Output | 4.3562e-05 | 4.3562e-05 | 4.3562e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.27 Other | | 0.01055 | | | 0.02 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: 326880 ave 326880 max 326880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326880 Ave neighs/atom = 81.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.631119338214, Press = 0.0451170114780882 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22734.293 -22734.293 -22906.092 -22906.092 332.35731 332.35731 60755.948 60755.948 -1826.9773 -1826.9773 28000 -22741.82 -22741.82 -22911.452 -22911.452 328.16491 328.16491 60706.445 60706.445 -286.18383 -286.18383 Loop time of 45.3858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.607 hours/ns, 22.033 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 | 45.232 | 45.232 | 45.232 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021435 | 0.021435 | 0.021435 | 0.0 | 0.05 Output | 4.3722e-05 | 4.3722e-05 | 4.3722e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.27 Other | | 0.01053 | | | 0.02 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: 326496 ave 326496 max 326496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326496 Ave neighs/atom = 81.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.599046675216, Press = 0.189415989084333 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22741.82 -22741.82 -22911.452 -22911.452 328.16491 328.16491 60706.445 60706.445 -286.18383 -286.18383 29000 -22736.305 -22736.305 -22908.813 -22908.813 333.72673 333.72673 60700.908 60700.908 462.47045 462.47045 Loop time of 45.3672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.602 hours/ns, 22.042 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 | 45.214 | 45.214 | 45.214 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 0.05 Output | 4.0416e-05 | 4.0416e-05 | 4.0416e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.27 Other | | 0.01055 | | | 0.02 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: 326758 ave 326758 max 326758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326758 Ave neighs/atom = 81.6895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558377783029, Press = -1.1502812381698 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22736.305 -22736.305 -22908.813 -22908.813 333.72673 333.72673 60700.908 60700.908 462.47045 462.47045 30000 -22743.764 -22743.764 -22912.795 -22912.795 327.00059 327.00059 60659.986 60659.986 1697.533 1697.533 Loop time of 45.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.630 hours/ns, 21.994 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 | 45.314 | 45.314 | 45.314 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021529 | 0.021529 | 0.021529 | 0.0 | 0.05 Output | 3.1069e-05 | 3.1069e-05 | 3.1069e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.27 Other | | 0.01053 | | | 0.02 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: 326892 ave 326892 max 326892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326892 Ave neighs/atom = 81.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.471045557883, Press = 1.63726539849155 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22743.764 -22743.764 -22912.795 -22912.795 327.00059 327.00059 60659.986 60659.986 1697.533 1697.533 31000 -22736.936 -22736.936 -22906.269 -22906.269 327.58779 327.58779 60753.497 60753.497 -1779.6998 -1779.6998 Loop time of 45.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.635 hours/ns, 21.984 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 | 45.333 | 45.333 | 45.333 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.05 Output | 4.4162e-05 | 4.4162e-05 | 4.4162e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.27 Other | | 0.01056 | | | 0.02 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: 327152 ave 327152 max 327152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327152 Ave neighs/atom = 81.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402090871083, Press = 1.03183803282288 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22736.936 -22736.936 -22906.269 -22906.269 327.58779 327.58779 60753.497 60753.497 -1779.6998 -1779.6998 32000 -22739.039 -22739.039 -22909.967 -22909.967 330.67328 330.67328 60666.588 60666.588 1748.388 1748.388 Loop time of 45.4983 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.638 hours/ns, 21.979 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 | 45.344 | 45.344 | 45.344 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021516 | 0.021516 | 0.021516 | 0.0 | 0.05 Output | 4.4454e-05 | 4.4454e-05 | 4.4454e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.27 Other | | 0.01058 | | | 0.02 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: 326440 ave 326440 max 326440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326440 Ave neighs/atom = 81.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401181292811, Press = 0.262417101609986 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22739.039 -22739.039 -22909.967 -22909.967 330.67328 330.67328 60666.588 60666.588 1748.388 1748.388 33000 -22741.121 -22741.121 -22911.952 -22911.952 330.48442 330.48442 60739.731 60739.731 -1902.2677 -1902.2677 Loop time of 45.5426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.651 hours/ns, 21.957 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 | 45.389 | 45.389 | 45.389 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.05 Output | 4.2079e-05 | 4.2079e-05 | 4.2079e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.27 Other | | 0.01055 | | | 0.02 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: 327062 ave 327062 max 327062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327062 Ave neighs/atom = 81.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.330706583884, Press = 0.486846333088884 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22741.121 -22741.121 -22911.952 -22911.952 330.48442 330.48442 60739.731 60739.731 -1902.2677 -1902.2677 34000 -22736.364 -22736.364 -22907.653 -22907.653 331.3701 331.3701 60728.905 60728.905 -888.12948 -888.12948 Loop time of 45.4932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.637 hours/ns, 21.981 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 | 45.339 | 45.339 | 45.339 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.05 Output | 3.1569e-05 | 3.1569e-05 | 3.1569e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.27 Other | | 0.01055 | | | 0.02 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: 326808 ave 326808 max 326808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326808 Ave neighs/atom = 81.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30564624784, Press = -1.10223087414205 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 mastutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22758.163 -22758.163 -22918.8 -22918.8 310.7628 310.7628 60714.289 60714.289 -1770.5921 -1770.5921 35000 -22755.816 -22755.816 -22919.811 -22919.811 317.25987 317.25987 60643.79 60643.79 1542.9826 1542.9826 Loop time of 44.9605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.489 hours/ns, 22.242 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 | 44.807 | 44.807 | 44.807 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021656 | 0.021656 | 0.021656 | 0.0 | 0.05 Output | 3.3093e-05 | 3.3093e-05 | 3.3093e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.27 Other | | 0.01077 | | | 0.02 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: 326620 ave 326620 max 326620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326620 Ave neighs/atom = 81.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.473976887491, Press = 1.97964014580997 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22755.816 -22755.816 -22919.811 -22919.811 317.25987 317.25987 60643.79 60643.79 1542.9826 1542.9826 36000 -22759.698 -22759.698 -22918.76 -22918.76 307.71545 307.71545 60683.868 60683.868 -348.49818 -348.49818 Loop time of 45.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.919 ns/day, 12.504 hours/ns, 22.216 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 | 44.859 | 44.859 | 44.859 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.05 Output | 5.4723e-05 | 5.4723e-05 | 5.4723e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.27 Other | | 0.01098 | | | 0.02 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: 327198 ave 327198 max 327198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327198 Ave neighs/atom = 81.7995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.503503116352, Press = -0.344911210789881 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22759.698 -22759.698 -22918.76 -22918.76 307.71545 307.71545 60683.868 60683.868 -348.49818 -348.49818 37000 -22757.862 -22757.862 -22922.014 -22922.014 317.56164 317.56164 60677.505 60677.505 -485.86182 -485.86182 Loop time of 44.8646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.462 hours/ns, 22.289 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 | 44.711 | 44.711 | 44.711 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.05 Output | 5.2729e-05 | 5.2729e-05 | 5.2729e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.27 Other | | 0.0108 | | | 0.02 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: 326894 ave 326894 max 326894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326894 Ave neighs/atom = 81.7235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.507320231367, Press = 0.617001725095066 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22757.862 -22757.862 -22922.014 -22922.014 317.56164 317.56164 60677.505 60677.505 -485.86182 -485.86182 38000 -22754.969 -22754.969 -22918.37 -22918.37 316.11139 316.11139 60710.75 60710.75 -1475.9172 -1475.9172 Loop time of 44.8891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.469 hours/ns, 22.277 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 | 44.735 | 44.735 | 44.735 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 0.05 Output | 4.4303e-05 | 4.4303e-05 | 4.4303e-05 | 0.0 | 0.00 Modify | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.27 Other | | 0.01082 | | | 0.02 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: 327186 ave 327186 max 327186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327186 Ave neighs/atom = 81.7965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.481218492959, Press = -0.0494702321268309 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22754.969 -22754.969 -22918.37 -22918.37 316.11139 316.11139 60710.75 60710.75 -1475.9172 -1475.9172 39000 -22756.466 -22756.466 -22917.046 -22917.046 310.65416 310.65416 60665.601 60665.601 732.6111 732.6111 Loop time of 44.8951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.471 hours/ns, 22.274 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 | 44.741 | 44.741 | 44.741 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.05 Output | 3.3313e-05 | 3.3313e-05 | 3.3313e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.27 Other | | 0.0108 | | | 0.02 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: 326780 ave 326780 max 326780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326780 Ave neighs/atom = 81.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450387054994, Press = 2.74170513111487 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22756.466 -22756.466 -22917.046 -22917.046 310.65416 310.65416 60665.601 60665.601 732.6111 732.6111 40000 -22758.518 -22758.518 -22921.269 -22921.269 314.85363 314.85363 60640.349 60640.349 1328.689 1328.689 Loop time of 44.935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.482 hours/ns, 22.254 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 | 44.781 | 44.781 | 44.781 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.05 Output | 5.334e-05 | 5.334e-05 | 5.334e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.27 Other | | 0.01097 | | | 0.02 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: 327066 ave 327066 max 327066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327066 Ave neighs/atom = 81.7665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.43520163835, Press = -0.587106404472625 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22758.518 -22758.518 -22921.269 -22921.269 314.85363 314.85363 60640.349 60640.349 1328.689 1328.689 41000 -22751.112 -22751.112 -22914.528 -22914.528 316.13806 316.13806 60691.905 60691.905 -54.353439 -54.353439 Loop time of 44.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.492 hours/ns, 22.236 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 | 44.818 | 44.818 | 44.818 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021657 | 0.021657 | 0.021657 | 0.0 | 0.05 Output | 5.4111e-05 | 5.4111e-05 | 5.4111e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.27 Other | | 0.01084 | | | 0.02 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: 327174 ave 327174 max 327174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327174 Ave neighs/atom = 81.7935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484046898957, Press = 0.530307148399228 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22751.112 -22751.112 -22914.528 -22914.528 316.13806 316.13806 60691.905 60691.905 -54.353439 -54.353439 42000 -22758.84 -22758.84 -22920.233 -22920.233 312.22603 312.22603 60698.951 60698.951 -1282.8828 -1282.8828 Loop time of 45.0019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.501 hours/ns, 22.221 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 | 44.848 | 44.848 | 44.848 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021629 | 0.021629 | 0.021629 | 0.0 | 0.05 Output | 4.5004e-05 | 4.5004e-05 | 4.5004e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.27 Other | | 0.01101 | | | 0.02 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: 326882 ave 326882 max 326882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326882 Ave neighs/atom = 81.7205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.50144330192, Press = 0.0742565158806706 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22758.84 -22758.84 -22920.233 -22920.233 312.22603 312.22603 60698.951 60698.951 -1282.8828 -1282.8828 43000 -22755.134 -22755.134 -22917.404 -22917.404 313.92123 313.92123 60674.357 60674.357 256.51001 256.51001 Loop time of 45.0802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.917 ns/day, 12.522 hours/ns, 22.183 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 | 44.926 | 44.926 | 44.926 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.05 Output | 3.6629e-05 | 3.6629e-05 | 3.6629e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.27 Other | | 0.01083 | | | 0.02 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: 326824 ave 326824 max 326824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326824 Ave neighs/atom = 81.706 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49642842477, Press = 2.16036878081338 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22755.134 -22755.134 -22917.404 -22917.404 313.92123 313.92123 60674.357 60674.357 256.51001 256.51001 44000 -22759.012 -22759.012 -22918.258 -22918.258 308.07267 308.07267 60632.332 60632.332 2141.1601 2141.1601 Loop time of 45.1889 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.552 hours/ns, 22.129 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 | 45.034 | 45.034 | 45.034 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022022 | 0.022022 | 0.022022 | 0.0 | 0.05 Output | 5.9602e-05 | 5.9602e-05 | 5.9602e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.27 Other | | 0.01086 | | | 0.02 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: 327168 ave 327168 max 327168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327168 Ave neighs/atom = 81.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435214087075, Press = 1.04026768846085 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22759.012 -22759.012 -22918.258 -22918.258 308.07267 308.07267 60632.332 60632.332 2141.1601 2141.1601 45000 -22758.476 -22758.476 -22919.675 -22919.675 311.84937 311.84937 60687.04 60687.04 -613.414 -613.414 Loop time of 45.2641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.573 hours/ns, 22.093 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 | 45.109 | 45.109 | 45.109 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.05 Output | 8.51e-05 | 8.51e-05 | 8.51e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.27 Other | | 0.01087 | | | 0.02 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: 327328 ave 327328 max 327328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327328 Ave neighs/atom = 81.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.440253998657, Press = -0.317207320868972 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22758.476 -22758.476 -22919.675 -22919.675 311.84937 311.84937 60687.04 60687.04 -613.414 -613.414 46000 -22755.448 -22755.448 -22920.666 -22920.666 319.62586 319.62586 60648.345 60648.345 1118.1045 1118.1045 Loop time of 45.1923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.553 hours/ns, 22.128 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 | 45.037 | 45.037 | 45.037 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.05 Output | 4.5255e-05 | 4.5255e-05 | 4.5255e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.27 Other | | 0.01086 | | | 0.02 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: 326860 ave 326860 max 326860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326860 Ave neighs/atom = 81.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.446423537569, Press = 0.899646190322346 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22755.448 -22755.448 -22920.666 -22920.666 319.62586 319.62586 60648.345 60648.345 1118.1045 1118.1045 47000 -22759.481 -22759.481 -22921.835 -22921.835 314.08571 314.08571 60720.175 60720.175 -2432.8954 -2432.8954 Loop time of 45.1878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.552 hours/ns, 22.130 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 | 45.033 | 45.033 | 45.033 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0219 | 0.0219 | 0.0219 | 0.0 | 0.05 Output | 3.3823e-05 | 3.3823e-05 | 3.3823e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.27 Other | | 0.01083 | | | 0.02 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: 327000 ave 327000 max 327000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327000 Ave neighs/atom = 81.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443953913307, Press = 0.882963769162272 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22759.481 -22759.481 -22921.835 -22921.835 314.08571 314.08571 60720.175 60720.175 -2432.8954 -2432.8954 48000 -22754.551 -22754.551 -22917.539 -22917.539 315.31188 315.31188 60628.506 60628.506 2306.4715 2306.4715 Loop time of 45.0882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.525 hours/ns, 22.179 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 | 44.933 | 44.933 | 44.933 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021874 | 0.021874 | 0.021874 | 0.0 | 0.05 Output | 5.4372e-05 | 5.4372e-05 | 5.4372e-05 | 0.0 | 0.00 Modify | 0.12207 | 0.12207 | 0.12207 | 0.0 | 0.27 Other | | 0.01088 | | | 0.02 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: 326614 ave 326614 max 326614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326614 Ave neighs/atom = 81.6535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432459593179, Press = 0.87143394417912 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22754.551 -22754.551 -22917.539 -22917.539 315.31188 315.31188 60628.506 60628.506 2306.4715 2306.4715 49000 -22757.284 -22757.284 -22919.235 -22919.235 313.3054 313.3054 60713.7 60713.7 -1789.333 -1789.333 Loop time of 45.179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.550 hours/ns, 22.134 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 | 45.024 | 45.024 | 45.024 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.05 Output | 5.4062e-05 | 5.4062e-05 | 5.4062e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.27 Other | | 0.01088 | | | 0.02 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: 327224 ave 327224 max 327224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327224 Ave neighs/atom = 81.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393701760588, Press = 0.0623995034939594 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22757.284 -22757.284 -22919.235 -22919.235 313.3054 313.3054 60713.7 60713.7 -1789.333 -1789.333 50000 -22751.547 -22751.547 -22914.702 -22914.702 315.63433 315.63433 60691.957 60691.957 -144.07564 -144.07564 Loop time of 45.2667 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.574 hours/ns, 22.091 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 | 45.112 | 45.112 | 45.112 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021939 | 0.021939 | 0.021939 | 0.0 | 0.05 Output | 4.4754e-05 | 4.4754e-05 | 4.4754e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.27 Other | | 0.01086 | | | 0.02 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: 326728 ave 326728 max 326728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326728 Ave neighs/atom = 81.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436742507383, Press = 0.914622438603886 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22751.547 -22751.547 -22914.702 -22914.702 315.63433 315.63433 60691.957 60691.957 -144.07564 -144.07564 51000 -22755.031 -22755.031 -22920.559 -22920.559 320.22496 320.22496 60677.862 60677.862 -257.42152 -257.42152 Loop time of 45.2123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.559 hours/ns, 22.118 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 | 45.058 | 45.058 | 45.058 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 0.05 Output | 3.3483e-05 | 3.3483e-05 | 3.3483e-05 | 0.0 | 0.00 Modify | 0.12181 | 0.12181 | 0.12181 | 0.0 | 0.27 Other | | 0.01084 | | | 0.02 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: 326764 ave 326764 max 326764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326764 Ave neighs/atom = 81.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430460248712, Press = 0.309038397401327 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22755.031 -22755.031 -22920.559 -22920.559 320.22496 320.22496 60677.862 60677.862 -257.42152 -257.42152 52000 -22758.778 -22758.778 -22918.271 -22918.271 308.55013 308.55013 60677.451 60677.451 -27.648538 -27.648538 Loop time of 45.3198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.589 hours/ns, 22.065 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 | 45.165 | 45.165 | 45.165 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022008 | 0.022008 | 0.022008 | 0.0 | 0.05 Output | 5.2598e-05 | 5.2598e-05 | 5.2598e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.27 Other | | 0.01087 | | | 0.02 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: 326970 ave 326970 max 326970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326970 Ave neighs/atom = 81.7425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441099652072, Press = 1.15876438186631 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22758.778 -22758.778 -22918.271 -22918.271 308.55013 308.55013 60677.451 60677.451 -27.648538 -27.648538 53000 -22754.208 -22754.208 -22916.373 -22916.373 313.71891 313.71891 60584.45 60584.45 4609.0719 4609.0719 Loop time of 45.2407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.567 hours/ns, 22.104 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 | 45.086 | 45.086 | 45.086 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021944 | 0.021944 | 0.021944 | 0.0 | 0.05 Output | 5.323e-05 | 5.323e-05 | 5.323e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.27 Other | | 0.01089 | | | 0.02 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: 326948 ave 326948 max 326948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326948 Ave neighs/atom = 81.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45383348277, Press = -0.75371653435796 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22754.208 -22754.208 -22916.373 -22916.373 313.71891 313.71891 60584.45 60584.45 4609.0719 4609.0719 54000 -22758.726 -22758.726 -22918.681 -22918.681 309.4439 309.4439 60696.608 60696.608 -1042.5238 -1042.5238 Loop time of 45.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.580 hours/ns, 22.080 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 | 45.135 | 45.135 | 45.135 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.05 Output | 4.7309e-05 | 4.7309e-05 | 4.7309e-05 | 0.0 | 0.00 Modify | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.27 Other | | 0.01086 | | | 0.02 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: 327544 ave 327544 max 327544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327544 Ave neighs/atom = 81.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465427833828, Press = 0.491507481966907 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22758.726 -22758.726 -22918.681 -22918.681 309.4439 309.4439 60696.608 60696.608 -1042.5238 -1042.5238 55000 -22755.687 -22755.687 -22919.66 -22919.66 317.21794 317.21794 60692.224 60692.224 -889.90207 -889.90207 Loop time of 45.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.542 hours/ns, 22.148 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 | 44.995 | 44.995 | 44.995 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.05 Output | 3.2521e-05 | 3.2521e-05 | 3.2521e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.27 Other | | 0.01088 | | | 0.02 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: 326792 ave 326792 max 326792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326792 Ave neighs/atom = 81.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460307708139, Press = 1.05864185141041 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22755.687 -22755.687 -22919.66 -22919.66 317.21794 317.21794 60692.224 60692.224 -889.90207 -889.90207 56000 -22761.973 -22761.973 -22920.627 -22920.627 306.92765 306.92765 60671.479 60671.479 -100.29452 -100.29452 Loop time of 45.0856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.524 hours/ns, 22.180 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 | 44.931 | 44.931 | 44.931 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.05 Output | 5.4302e-05 | 5.4302e-05 | 5.4302e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.27 Other | | 0.01087 | | | 0.02 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: 326822 ave 326822 max 326822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326822 Ave neighs/atom = 81.7055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439616468868, Press = 0.631057644092763 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22761.973 -22761.973 -22920.627 -22920.627 306.92765 306.92765 60671.479 60671.479 -100.29452 -100.29452 57000 -22759.852 -22759.852 -22918.265 -22918.265 306.4601 306.4601 60635.298 60635.298 1923.7824 1923.7824 Loop time of 45.1368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.538 hours/ns, 22.155 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 | 44.982 | 44.982 | 44.982 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.05 Output | 5.5073e-05 | 5.5073e-05 | 5.5073e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 0.27 Other | | 0.01085 | | | 0.02 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: 326784 ave 326784 max 326784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326784 Ave neighs/atom = 81.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433143916662, Press = 0.733625869623628 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22759.852 -22759.852 -22918.265 -22918.265 306.4601 306.4601 60635.298 60635.298 1923.7824 1923.7824 58000 -22753.249 -22753.249 -22916.166 -22916.166 315.17366 315.17366 60726.58 60726.58 -2054.0765 -2054.0765 Loop time of 45.1976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.555 hours/ns, 22.125 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 | 45.043 | 45.043 | 45.043 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021856 | 0.021856 | 0.021856 | 0.0 | 0.05 Output | 5.7769e-05 | 5.7769e-05 | 5.7769e-05 | 0.0 | 0.00 Modify | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.27 Other | | 0.01083 | | | 0.02 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: 327116 ave 327116 max 327116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327116 Ave neighs/atom = 81.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445396309454, Press = -0.606549218802817 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22753.249 -22753.249 -22916.166 -22916.166 315.17366 315.17366 60726.58 60726.58 -2054.0765 -2054.0765 59000 -22756.891 -22756.891 -22919.434 -22919.434 314.45077 314.45077 60713.865 60713.865 -1910.9986 -1910.9986 Loop time of 45.2264 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.563 hours/ns, 22.111 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 | 45.072 | 45.072 | 45.072 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.05 Output | 3.2511e-05 | 3.2511e-05 | 3.2511e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 0.27 Other | | 0.01086 | | | 0.02 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: 326710 ave 326710 max 326710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326710 Ave neighs/atom = 81.6775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433204611648, Press = 1.18555279104022 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22756.891 -22756.891 -22919.434 -22919.434 314.45077 314.45077 60713.865 60713.865 -1910.9986 -1910.9986 60000 -22759.52 -22759.52 -22919.046 -22919.046 308.6125 308.6125 60706.75 60706.75 -1497.0644 -1497.0644 Loop time of 45.2896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.580 hours/ns, 22.080 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 | 45.135 | 45.135 | 45.135 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021876 | 0.021876 | 0.021876 | 0.0 | 0.05 Output | 5.4913e-05 | 5.4913e-05 | 5.4913e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.27 Other | | 0.01092 | | | 0.02 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: 326864 ave 326864 max 326864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326864 Ave neighs/atom = 81.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443231668498, Press = 0.893262391330356 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22759.52 -22759.52 -22919.046 -22919.046 308.6125 308.6125 60706.75 60706.75 -1497.0644 -1497.0644 61000 -22756.505 -22756.505 -22917.446 -22917.446 311.35065 311.35065 60724.424 60724.424 -2017.9892 -2017.9892 Loop time of 45.2104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.558 hours/ns, 22.119 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 | 45.055 | 45.055 | 45.055 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021896 | 0.021896 | 0.021896 | 0.0 | 0.05 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.27 Other | | 0.01085 | | | 0.02 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: 326844 ave 326844 max 326844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326844 Ave neighs/atom = 81.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454181022445, Press = 0.983655926265777 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22756.505 -22756.505 -22917.446 -22917.446 311.35065 311.35065 60724.424 60724.424 -2017.9892 -2017.9892 62000 -22762.241 -22762.241 -22922.366 -22922.366 309.77329 309.77329 60644.609 60644.609 901.40245 901.40245 Loop time of 45.2881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.580 hours/ns, 22.081 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 | 45.133 | 45.133 | 45.133 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.05 Output | 5.5174e-05 | 5.5174e-05 | 5.5174e-05 | 0.0 | 0.00 Modify | 0.12216 | 0.12216 | 0.12216 | 0.0 | 0.27 Other | | 0.01085 | | | 0.02 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: 326676 ave 326676 max 326676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326676 Ave neighs/atom = 81.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452063060441, Press = 0.289610592839271 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22762.241 -22762.241 -22922.366 -22922.366 309.77329 309.77329 60644.609 60644.609 901.40245 901.40245 63000 -22755.882 -22755.882 -22917.146 -22917.146 311.97483 311.97483 60738.237 60738.237 -2610.0128 -2610.0128 Loop time of 45.1947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.554 hours/ns, 22.126 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.04 | 45.04 | 45.04 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021765 | 0.021765 | 0.021765 | 0.0 | 0.05 Output | 3.3473e-05 | 3.3473e-05 | 3.3473e-05 | 0.0 | 0.00 Modify | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.27 Other | | 0.01083 | | | 0.02 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: 327114 ave 327114 max 327114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327114 Ave neighs/atom = 81.7785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422479363287, Press = 0.0600275844822467 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22755.882 -22755.882 -22917.146 -22917.146 311.97483 311.97483 60738.237 60738.237 -2610.0128 -2610.0128 64000 -22758.674 -22758.674 -22920.783 -22920.783 313.61053 313.61053 60654.597 60654.597 775.30259 775.30259 Loop time of 45.2898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.580 hours/ns, 22.080 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 | 45.135 | 45.135 | 45.135 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021862 | 0.021862 | 0.021862 | 0.0 | 0.05 Output | 5.4322e-05 | 5.4322e-05 | 5.4322e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.27 Other | | 0.01092 | | | 0.02 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: 326548 ave 326548 max 326548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326548 Ave neighs/atom = 81.637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411525069202, Press = 1.5895396315538 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22758.674 -22758.674 -22920.783 -22920.783 313.61053 313.61053 60654.597 60654.597 775.30259 775.30259 65000 -22759.867 -22759.867 -22919.706 -22919.706 309.21938 309.21938 60681.752 60681.752 -356.70448 -356.70448 Loop time of 45.2204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.561 hours/ns, 22.114 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 | 45.066 | 45.066 | 45.066 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.05 Output | 5.4953e-05 | 5.4953e-05 | 5.4953e-05 | 0.0 | 0.00 Modify | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.27 Other | | 0.01087 | | | 0.02 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: 327054 ave 327054 max 327054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327054 Ave neighs/atom = 81.7635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42809832191, Press = 0.314343049635254 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22759.867 -22759.867 -22919.706 -22919.706 309.21938 309.21938 60681.752 60681.752 -356.70448 -356.70448 66000 -22756.341 -22756.341 -22916.716 -22916.716 310.25559 310.25559 60674.101 60674.101 454.64044 454.64044 Loop time of 45.1979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.555 hours/ns, 22.125 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 | 45.043 | 45.043 | 45.043 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021977 | 0.021977 | 0.021977 | 0.0 | 0.05 Output | 4.8802e-05 | 4.8802e-05 | 4.8802e-05 | 0.0 | 0.00 Modify | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.27 Other | | 0.01082 | | | 0.02 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: 326916 ave 326916 max 326916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326916 Ave neighs/atom = 81.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442788989515, Press = 0.733133724256712 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22756.341 -22756.341 -22916.716 -22916.716 310.25559 310.25559 60674.101 60674.101 454.64044 454.64044 67000 -22763.408 -22763.408 -22923.524 -22923.524 309.75602 309.75602 60667.049 60667.049 -178.15176 -178.15176 Loop time of 45.1155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.532 hours/ns, 22.165 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 | 44.961 | 44.961 | 44.961 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 0.05 Output | 3.2371e-05 | 3.2371e-05 | 3.2371e-05 | 0.0 | 0.00 Modify | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.27 Other | | 0.01082 | | | 0.02 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: 327084 ave 327084 max 327084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327084 Ave neighs/atom = 81.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426849989124, Press = 0.463068361172844 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22763.408 -22763.408 -22923.524 -22923.524 309.75602 309.75602 60667.049 60667.049 -178.15176 -178.15176 68000 -22753.451 -22753.451 -22916.423 -22916.423 315.28014 315.28014 60652.396 60652.396 1497.0937 1497.0937 Loop time of 45.1757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.549 hours/ns, 22.136 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 | 45.021 | 45.021 | 45.021 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021808 | 0.021808 | 0.021808 | 0.0 | 0.05 Output | 5.6136e-05 | 5.6136e-05 | 5.6136e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.27 Other | | 0.01084 | | | 0.02 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: 326918 ave 326918 max 326918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326918 Ave neighs/atom = 81.7295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409968862796, Press = 1.38638829209463 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22753.451 -22753.451 -22916.423 -22916.423 315.28014 315.28014 60652.396 60652.396 1497.0937 1497.0937 69000 -22756.041 -22756.041 -22921.182 -22921.182 319.47615 319.47615 60668.227 60668.227 227.01356 227.01356 Loop time of 45.2771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.577 hours/ns, 22.086 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 | 45.122 | 45.122 | 45.122 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021962 | 0.021962 | 0.021962 | 0.0 | 0.05 Output | 5.4122e-05 | 5.4122e-05 | 5.4122e-05 | 0.0 | 0.00 Modify | 0.12223 | 0.12223 | 0.12223 | 0.0 | 0.27 Other | | 0.01091 | | | 0.02 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: 327070 ave 327070 max 327070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327070 Ave neighs/atom = 81.7675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420017798221, Press = -0.0314959442677513 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22756.041 -22756.041 -22921.182 -22921.182 319.47615 319.47615 60668.227 60668.227 227.01356 227.01356 70000 -22759.961 -22759.961 -22918.957 -22918.957 307.58776 307.58776 60707.039 60707.039 -1472.4784 -1472.4784 Loop time of 45.237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.566 hours/ns, 22.106 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 | 45.082 | 45.082 | 45.082 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.05 Output | 5.0885e-05 | 5.0885e-05 | 5.0885e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.27 Other | | 0.01087 | | | 0.02 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: 327142 ave 327142 max 327142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327142 Ave neighs/atom = 81.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415217783038, Press = 0.464923832839895 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22759.961 -22759.961 -22918.957 -22918.957 307.58776 307.58776 60707.039 60707.039 -1472.4784 -1472.4784 71000 -22754.895 -22754.895 -22918.545 -22918.545 316.59217 316.59217 60664.13 60664.13 618.1825 618.1825 Loop time of 45.1631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.545 hours/ns, 22.142 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 | 45.008 | 45.008 | 45.008 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.05 Output | 3.3152e-05 | 3.3152e-05 | 3.3152e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.27 Other | | 0.01086 | | | 0.02 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: 326704 ave 326704 max 326704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326704 Ave neighs/atom = 81.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379749157419, Press = 0.58869313127539 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22754.895 -22754.895 -22918.545 -22918.545 316.59217 316.59217 60664.13 60664.13 618.1825 618.1825 72000 -22761.808 -22761.808 -22921.005 -22921.005 307.97801 307.97801 60671.276 60671.276 -165.20075 -165.20075 Loop time of 45.2683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.575 hours/ns, 22.091 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 | 45.113 | 45.113 | 45.113 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 0.05 Output | 5.4633e-05 | 5.4633e-05 | 5.4633e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.27 Other | | 0.01086 | | | 0.02 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: 327162 ave 327162 max 327162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327162 Ave neighs/atom = 81.7905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360192761545, Press = 0.299289757763136 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22761.808 -22761.808 -22921.005 -22921.005 307.97801 307.97801 60671.276 60671.276 -165.20075 -165.20075 73000 -22756.486 -22756.486 -22917.078 -22917.078 310.6758 310.6758 60657.938 60657.938 965.58483 965.58483 Loop time of 45.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.571 hours/ns, 22.097 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 | 45.1 | 45.1 | 45.1 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 0.05 Output | 4.6457e-05 | 4.6457e-05 | 4.6457e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.27 Other | | 0.01083 | | | 0.02 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: 327074 ave 327074 max 327074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327074 Ave neighs/atom = 81.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.343652522155, Press = 0.60781718814142 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22756.486 -22756.486 -22917.078 -22917.078 310.6758 310.6758 60657.938 60657.938 965.58483 965.58483 74000 -22765.656 -22765.656 -22924.239 -22924.239 306.78886 306.78886 60628.441 60628.441 1332.7705 1332.7705 Loop time of 45.3148 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.068 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 | 45.16 | 45.16 | 45.16 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.05 Output | 4.288e-05 | 4.288e-05 | 4.288e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.27 Other | | 0.01084 | | | 0.02 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: 327126 ave 327126 max 327126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327126 Ave neighs/atom = 81.7815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.316109511817, Press = 0.403359949094966 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22765.656 -22765.656 -22924.239 -22924.239 306.78886 306.78886 60628.441 60628.441 1332.7705 1332.7705 75000 -22755.53 -22755.53 -22918.359 -22918.359 315.00399 315.00399 60667.746 60667.746 383.14812 383.14812 Loop time of 45.2614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.573 hours/ns, 22.094 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 | 45.106 | 45.106 | 45.106 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.05 Output | 2.8543e-05 | 2.8543e-05 | 2.8543e-05 | 0.0 | 0.00 Modify | 0.12205 | 0.12205 | 0.12205 | 0.0 | 0.27 Other | | 0.01108 | | | 0.02 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: 327252 ave 327252 max 327252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327252 Ave neighs/atom = 81.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.311863697752, Press = 0.718499919596018 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22755.53 -22755.53 -22918.359 -22918.359 315.00399 315.00399 60667.746 60667.746 383.14812 383.14812 76000 -22756.476 -22756.476 -22916.236 -22916.236 309.06498 309.06498 60657.32 60657.32 1052.7887 1052.7887 Loop time of 45.2875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.580 hours/ns, 22.081 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 | 45.133 | 45.133 | 45.133 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021905 | 0.021905 | 0.021905 | 0.0 | 0.05 Output | 7.5792e-05 | 7.5792e-05 | 7.5792e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 0.27 Other | | 0.01082 | | | 0.02 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: 327206 ave 327206 max 327206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327206 Ave neighs/atom = 81.8015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.311496768776, Press = 0.862830004941364 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22756.476 -22756.476 -22916.236 -22916.236 309.06498 309.06498 60657.32 60657.32 1052.7887 1052.7887 77000 -22756.447 -22756.447 -22919.299 -22919.299 315.04836 315.04836 60654.824 60654.824 895.07971 895.07971 Loop time of 45.2487 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.569 hours/ns, 22.100 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 | 45.094 | 45.094 | 45.094 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021886 | 0.021886 | 0.021886 | 0.0 | 0.05 Output | 4.4013e-05 | 4.4013e-05 | 4.4013e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.27 Other | | 0.0108 | | | 0.02 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: 327226 ave 327226 max 327226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327226 Ave neighs/atom = 81.8065 Neighbor list builds = 0 Dangerous builds = 0 60675.8570572877 LAMMPS calculation completed