LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 60115.200756225 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_831380044253_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.791 -22907.791 -23080 -23080 333.15 333.15 60115.201 60115.201 3059.7538 3059.7538 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.838 -3709.838 Loop time of 195.908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.419 hours/ns, 5.104 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.97 | 194.97 | 194.97 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15686 | 0.15686 | 0.15686 | 0.0 | 0.08 Output | 0.00022421 | 0.00022421 | 0.00022421 | 0.0 | 0.00 Modify | 0.68297 | 0.68297 | 0.68297 | 0.0 | 0.35 Other | | 0.09857 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.838 -3709.838 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61214 342.61214 60708.229 60708.229 -525.31801 -525.31801 Loop time of 206.606 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.391 hours/ns, 4.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.68 | 205.68 | 205.68 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.08 Output | 0.00021487 | 0.00021487 | 0.00021487 | 0.0 | 0.00 Modify | 0.67178 | 0.67178 | 0.67178 | 0.0 | 0.33 Other | | 0.09831 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61214 342.61214 60708.229 60708.229 -525.31801 -525.31801 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92749 339.92749 60709.687 60709.687 -759.35402 -759.35402 Loop time of 207.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.514 hours/ns, 4.830 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.12 | 206.12 | 206.12 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.07 Output | 0.00025181 | 0.00025181 | 0.00025181 | 0.0 | 0.00 Modify | 0.67473 | 0.67473 | 0.67473 | 0.0 | 0.33 Other | | 0.09826 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92749 339.92749 60709.687 60709.687 -759.35402 -759.35402 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.35041 342.35041 60694.946 60694.946 835.29619 835.29619 Loop time of 207.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.636 hours/ns, 4.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.55 | 206.55 | 206.55 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1567 | 0.1567 | 0.1567 | 0.0 | 0.08 Output | 0.0002109 | 0.0002109 | 0.0002109 | 0.0 | 0.00 Modify | 0.68453 | 0.68453 | 0.68453 | 0.0 | 0.33 Other | | 0.09922 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311934.0 ave 311934 max 311934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311934 Ave neighs/atom = 77.983500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.35041 342.35041 60694.946 60694.946 835.29619 835.29619 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62302 378.62302 Loop time of 208.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 58.026 hours/ns, 4.787 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.95 | 207.95 | 207.95 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1564 | 0.1564 | 0.1564 | 0.0 | 0.07 Output | 0.00024551 | 0.00024551 | 0.00024551 | 0.0 | 0.00 Modify | 0.68787 | 0.68787 | 0.68787 | 0.0 | 0.33 Other | | 0.09985 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.64961627685, Press = 323.638384166388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.62302 378.62302 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09315 957.09315 Loop time of 207.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.635 hours/ns, 4.820 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.53 | 206.53 | 206.53 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15585 | 0.15585 | 0.15585 | 0.0 | 0.08 Output | 0.0001762 | 0.0001762 | 0.0001762 | 0.0 | 0.00 Modify | 0.70104 | 0.70104 | 0.70104 | 0.0 | 0.34 Other | | 0.09865 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908.0 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595166242606, Press = -13.4420850242124 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09315 957.09315 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.13297 -450.13297 Loop time of 206.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.395 hours/ns, 4.840 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.67 | 205.67 | 205.67 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15782 | 0.15782 | 0.15782 | 0.0 | 0.08 Output | 0.00017867 | 0.00017867 | 0.00017867 | 0.0 | 0.00 Modify | 0.69812 | 0.69812 | 0.69812 | 0.0 | 0.34 Other | | 0.09926 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311922.0 ave 311922 max 311922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311922 Ave neighs/atom = 77.980500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972777973307, Press = 0.691538958367015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.13297 -450.13297 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59347 331.59347 60701.369 60701.369 246.57876 246.57876 Loop time of 206.262 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.295 hours/ns, 4.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.31 | 205.31 | 205.31 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1554 | 0.1554 | 0.1554 | 0.0 | 0.08 Output | 0.00017458 | 0.00017458 | 0.00017458 | 0.0 | 0.00 Modify | 0.69429 | 0.69429 | 0.69429 | 0.0 | 0.34 Other | | 0.09852 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311888.0 ave 311888 max 311888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311888 Ave neighs/atom = 77.972000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.230956108026, Press = -15.1089946157047 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59347 331.59347 60701.369 60701.369 246.57876 246.57876 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3408 2131.3408 Loop time of 205.403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.056 hours/ns, 4.868 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.46 | 204.46 | 204.46 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15346 | 0.15346 | 0.15346 | 0.0 | 0.07 Output | 0.0001771 | 0.0001771 | 0.0001771 | 0.0 | 0.00 Modify | 0.68879 | 0.68879 | 0.68879 | 0.0 | 0.34 Other | | 0.09821 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938.0 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421333294312, Press = 5.1929138269364 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.6235 340.6235 60665.572 60665.572 2131.3408 2131.3408 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87121 330.87121 60748.361 60748.361 -1982.6347 -1982.6347 Loop time of 206.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.383 hours/ns, 4.841 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.62 | 205.62 | 205.62 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.08 Output | 0.00017538 | 0.00017538 | 0.00017538 | 0.0 | 0.00 Modify | 0.69942 | 0.69942 | 0.69942 | 0.0 | 0.34 Other | | 0.09839 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311914.0 ave 311914 max 311914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311914 Ave neighs/atom = 77.978500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762933673706, Press = -4.45655819274515 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87121 330.87121 60748.361 60748.361 -1982.6347 -1982.6347 11000 -22732.409 -22732.409 -22906.031 -22906.031 335.88498 335.88498 60700.942 60700.942 836.7391 836.7391 Loop time of 206.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.264 hours/ns, 4.851 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.2 | 205.2 | 205.2 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15427 | 0.15427 | 0.15427 | 0.0 | 0.07 Output | 0.00017628 | 0.00017628 | 0.00017628 | 0.0 | 0.00 Modify | 0.69685 | 0.69685 | 0.69685 | 0.0 | 0.34 Other | | 0.09801 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940.0 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640701121525, Press = -11.2866537630502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22732.409 -22732.409 -22906.031 -22906.031 335.88498 335.88498 60700.942 60700.942 836.7391 836.7391 12000 -22738.943 -22738.943 -22911.471 -22911.471 333.76746 333.76746 60711.355 60711.355 -379.70822 -379.70822 Loop time of 205.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.066 hours/ns, 4.868 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.49 | 204.49 | 204.49 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15373 | 0.15373 | 0.15373 | 0.0 | 0.07 Output | 0.00021581 | 0.00021581 | 0.00021581 | 0.0 | 0.00 Modify | 0.6932 | 0.6932 | 0.6932 | 0.0 | 0.34 Other | | 0.09754 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924.0 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658765420142, Press = 4.76174885331589 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22738.943 -22738.943 -22911.471 -22911.471 333.76746 333.76746 60711.355 60711.355 -379.70822 -379.70822 13000 -22732.353 -22732.353 -22906.996 -22906.996 337.85861 337.85861 60758.575 60758.575 -1946.8057 -1946.8057 Loop time of 206.166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.268 hours/ns, 4.850 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.22 | 205.22 | 205.22 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15414 | 0.15414 | 0.15414 | 0.0 | 0.07 Output | 0.00017692 | 0.00017692 | 0.00017692 | 0.0 | 0.00 Modify | 0.69518 | 0.69518 | 0.69518 | 0.0 | 0.34 Other | | 0.09882 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311926.0 ave 311926 max 311926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311926 Ave neighs/atom = 77.981500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.781780993164, Press = -1.52152038791671 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22732.353 -22732.353 -22906.996 -22906.996 337.85861 337.85861 60758.575 60758.575 -1946.8057 -1946.8057 14000 -22737.154 -22737.154 -22909.555 -22909.555 333.5217 333.5217 60678.346 60678.346 1272.3329 1272.3329 Loop time of 205.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.085 hours/ns, 4.866 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.56 | 204.56 | 204.56 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15478 | 0.15478 | 0.15478 | 0.0 | 0.08 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.69155 | 0.69155 | 0.69155 | 0.0 | 0.34 Other | | 0.09835 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311908.0 ave 311908 max 311908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311908 Ave neighs/atom = 77.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.948269403119, Press = -2.60423226193707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22737.154 -22737.154 -22909.555 -22909.555 333.5217 333.5217 60678.346 60678.346 1272.3329 1272.3329 15000 -22739.506 -22739.506 -22909.448 -22909.448 328.76452 328.76452 60728.555 60728.555 -1006.425 -1006.425 Loop time of 205.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.109 hours/ns, 4.864 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.64 | 204.64 | 204.64 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.08 Output | 0.0004303 | 0.0004303 | 0.0004303 | 0.0 | 0.00 Modify | 0.69336 | 0.69336 | 0.69336 | 0.0 | 0.34 Other | | 0.09822 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.887449241976, Press = 2.5915244312164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22739.506 -22739.506 -22909.448 -22909.448 328.76452 328.76452 60728.555 60728.555 -1006.425 -1006.425 16000 -22741.67 -22741.67 -22910.835 -22910.835 327.26212 327.26212 60723.259 60723.259 -991.71066 -991.71066 Loop time of 204.883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.912 hours/ns, 4.881 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.94 | 203.94 | 203.94 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15515 | 0.15515 | 0.15515 | 0.0 | 0.08 Output | 0.00021659 | 0.00021659 | 0.00021659 | 0.0 | 0.00 Modify | 0.69241 | 0.69241 | 0.69241 | 0.0 | 0.34 Other | | 0.09795 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.81868832886, Press = -4.70767176502436 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22741.67 -22741.67 -22910.835 -22910.835 327.26212 327.26212 60723.259 60723.259 -991.71066 -991.71066 17000 -22744.101 -22744.101 -22911.572 -22911.572 323.98412 323.98412 60674.397 60674.397 1228.1113 1228.1113 Loop time of 205.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.209 hours/ns, 4.856 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.01 | 205.01 | 205.01 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15244 | 0.15244 | 0.15244 | 0.0 | 0.07 Output | 0.00017407 | 0.00017407 | 0.00017407 | 0.0 | 0.00 Modify | 0.69115 | 0.69115 | 0.69115 | 0.0 | 0.34 Other | | 0.09814 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.573957341161, Press = -0.270162696091106 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22744.101 -22744.101 -22911.572 -22911.572 323.98412 323.98412 60674.397 60674.397 1228.1113 1228.1113 18000 -22735.221 -22735.221 -22907.882 -22907.882 334.02498 334.02498 60693.449 60693.449 946.72585 946.72585 Loop time of 205.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.196 hours/ns, 4.857 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.96 | 204.96 | 204.96 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15409 | 0.15409 | 0.15409 | 0.0 | 0.07 Output | 0.00017577 | 0.00017577 | 0.00017577 | 0.0 | 0.00 Modify | 0.69345 | 0.69345 | 0.69345 | 0.0 | 0.34 Other | | 0.09815 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311938.0 ave 311938 max 311938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311938 Ave neighs/atom = 77.984500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.47926609492, Press = 0.759055773994423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22735.221 -22735.221 -22907.882 -22907.882 334.02498 334.02498 60693.449 60693.449 946.72585 946.72585 19000 -22742.187 -22742.187 -22913.129 -22913.129 330.69819 330.69819 60751.704 60751.704 -2490.0247 -2490.0247 Loop time of 206.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.292 hours/ns, 4.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.29 | 205.29 | 205.29 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15591 | 0.15591 | 0.15591 | 0.0 | 0.08 Output | 0.00017768 | 0.00017768 | 0.00017768 | 0.0 | 0.00 Modify | 0.70628 | 0.70628 | 0.70628 | 0.0 | 0.34 Other | | 0.09866 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311930.0 ave 311930 max 311930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311930 Ave neighs/atom = 77.982500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.395738246372, Press = -3.1063880121466 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22742.187 -22742.187 -22913.129 -22913.129 330.69819 330.69819 60751.704 60751.704 -2490.0247 -2490.0247 20000 -22739.011 -22739.011 -22911.915 -22911.915 334.49375 334.49375 60625.227 60625.227 3644.542 3644.542 Loop time of 206.915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.476 hours/ns, 4.833 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.96 | 205.96 | 205.96 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15415 | 0.15415 | 0.15415 | 0.0 | 0.07 Output | 0.00017753 | 0.00017753 | 0.00017753 | 0.0 | 0.00 Modify | 0.70065 | 0.70065 | 0.70065 | 0.0 | 0.34 Other | | 0.09885 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311932.0 ave 311932 max 311932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311932 Ave neighs/atom = 77.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.38868539348, Press = -3.49654124498807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22739.011 -22739.011 -22911.915 -22911.915 334.49375 334.49375 60625.227 60625.227 3644.542 3644.542 21000 -22741.815 -22741.815 -22911.753 -22911.753 328.75571 328.75571 60635.357 60635.357 3107.8522 3107.8522 Loop time of 205.993 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.220 hours/ns, 4.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.04 | 205.04 | 205.04 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.07 Output | 0.00017853 | 0.00017853 | 0.00017853 | 0.0 | 0.00 Modify | 0.69737 | 0.69737 | 0.69737 | 0.0 | 0.34 Other | | 0.09879 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.398922522323, Press = 2.78340288864404 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22741.815 -22741.815 -22911.753 -22911.753 328.75571 328.75571 60635.357 60635.357 3107.8522 3107.8522 22000 -22735.801 -22735.801 -22909.298 -22909.298 335.64153 335.64153 60714.166 60714.166 -145.386 -145.386 Loop time of 206.133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.259 hours/ns, 4.851 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.17 | 205.17 | 205.17 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15565 | 0.15565 | 0.15565 | 0.0 | 0.08 Output | 0.00022168 | 0.00022168 | 0.00022168 | 0.0 | 0.00 Modify | 0.70286 | 0.70286 | 0.70286 | 0.0 | 0.34 Other | | 0.09951 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232382578581, Press = 0.917162499230255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22735.801 -22735.801 -22909.298 -22909.298 335.64153 335.64153 60714.166 60714.166 -145.386 -145.386 23000 -22739.781 -22739.781 -22911.6 -22911.6 332.39473 332.39473 60705.305 60705.305 -181.25003 -181.25003 Loop time of 205.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.419 ns/day, 57.217 hours/ns, 4.855 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.04 | 205.04 | 205.04 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.08 Output | 0.00017462 | 0.00017462 | 0.00017462 | 0.0 | 0.00 Modify | 0.692 | 0.692 | 0.692 | 0.0 | 0.34 Other | | 0.09824 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.20669505598, Press = -0.740674818560954 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22739.781 -22739.781 -22911.6 -22911.6 332.39473 332.39473 60705.305 60705.305 -181.25003 -181.25003 24000 -22735.783 -22735.783 -22908.524 -22908.524 334.17907 334.17907 60736.736 60736.736 -1256.3348 -1256.3348 Loop time of 206.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.492 hours/ns, 4.832 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.01 | 206.01 | 206.01 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15563 | 0.15563 | 0.15563 | 0.0 | 0.08 Output | 0.00017717 | 0.00017717 | 0.00017717 | 0.0 | 0.00 Modify | 0.70769 | 0.70769 | 0.70769 | 0.0 | 0.34 Other | | 0.09961 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.232709360541, Press = -2.38446501235527 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22735.783 -22735.783 -22908.524 -22908.524 334.17907 334.17907 60736.736 60736.736 -1256.3348 -1256.3348 25000 -22741.28 -22741.28 -22910.521 -22910.521 327.40821 327.40821 60658.172 60658.172 2013.0745 2013.0745 Loop time of 203.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.620 hours/ns, 4.906 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.89 | 202.89 | 202.89 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.07 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.68726 | 0.68726 | 0.68726 | 0.0 | 0.34 Other | | 0.09811 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311898.0 ave 311898 max 311898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311898 Ave neighs/atom = 77.974500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.205068113843, Press = -2.2410762254973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22741.28 -22741.28 -22910.521 -22910.521 327.40821 327.40821 60658.172 60658.172 2013.0745 2013.0745 26000 -22734.952 -22734.952 -22908.083 -22908.083 334.93292 334.93292 60704.179 60704.179 283.26846 283.26846 Loop time of 204.691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.859 hours/ns, 4.885 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------ Pair | 193.14 | 193.14 | 193.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.08 Output | 0.00017602 | 0.00017602 | 0.00017602 | 0.0 | 0.00 Modify | 0.69821 | 0.69821 | 0.69821 | 0.0 | 0.36 Other | | 0.09974 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852438584679, Press = -0.592782718034109 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22754.426 -22754.426 -22918.576 -22918.576 317.55962 317.55962 60692.828 60692.828 -564.72642 -564.72642 27000 -22761.939 -22761.939 -22923.614 -22923.614 312.77131 312.77131 60668.626 60668.626 -254.61646 -254.61646 Loop time of 191.072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.076 hours/ns, 5.234 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.14 | 190.14 | 190.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.08 Output | 0.00021857 | 0.00021857 | 0.00021857 | 0.0 | 0.00 Modify | 0.68629 | 0.68629 | 0.68629 | 0.0 | 0.36 Other | | 0.09833 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86743635708, Press = 2.7841854951076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22761.939 -22761.939 -22923.614 -22923.614 312.77131 312.77131 60668.626 60668.626 -254.61646 -254.61646 28000 -22755.745 -22755.745 -22917.686 -22917.686 313.28546 313.28546 60673.058 60673.058 238.6984 238.6984 Loop time of 191.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.114 hours/ns, 5.230 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.27 | 190.27 | 190.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.08 Output | 0.0001763 | 0.0001763 | 0.0001763 | 0.0 | 0.00 Modify | 0.6899 | 0.6899 | 0.6899 | 0.0 | 0.36 Other | | 0.0988 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851218202988, Press = 1.44044172716502 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22755.745 -22755.745 -22917.686 -22917.686 313.28546 313.28546 60673.058 60673.058 238.6984 238.6984 29000 -22757.94 -22757.94 -22917.326 -22917.326 308.34267 308.34267 60670.688 60670.688 385.24062 385.24062 Loop time of 192.086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.357 hours/ns, 5.206 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.14 | 191.14 | 191.14 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15052 | 0.15052 | 0.15052 | 0.0 | 0.08 Output | 0.0002183 | 0.0002183 | 0.0002183 | 0.0 | 0.00 Modify | 0.69674 | 0.69674 | 0.69674 | 0.0 | 0.36 Other | | 0.09896 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.771789068364, Press = -0.512471499247483 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22757.94 -22757.94 -22917.326 -22917.326 308.34267 308.34267 60670.688 60670.688 385.24062 385.24062 30000 -22758.773 -22758.773 -22918.222 -22918.222 308.46378 308.46378 60640.053 60640.053 1673.3235 1673.3235 Loop time of 190.889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 53.025 hours/ns, 5.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.95 | 189.95 | 189.95 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.08 Output | 0.00017783 | 0.00017783 | 0.00017783 | 0.0 | 0.00 Modify | 0.68977 | 0.68977 | 0.68977 | 0.0 | 0.36 Other | | 0.09927 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.774959008424, Press = 3.0910455599743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22758.773 -22758.773 -22918.222 -22918.222 308.46378 308.46378 60640.053 60640.053 1673.3235 1673.3235 31000 -22752.985 -22752.985 -22917.187 -22917.187 317.66024 317.66024 60673.602 60673.602 385.08167 385.08167 Loop time of 190.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.957 hours/ns, 5.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.71 | 189.71 | 189.71 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.08 Output | 0.00021635 | 0.00021635 | 0.00021635 | 0.0 | 0.00 Modify | 0.68806 | 0.68806 | 0.68806 | 0.0 | 0.36 Other | | 0.09913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311928.0 ave 311928 max 311928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311928 Ave neighs/atom = 77.982000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.752892668828, Press = 0.676584476165088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22752.985 -22752.985 -22917.187 -22917.187 317.66024 317.66024 60673.602 60673.602 385.08167 385.08167 32000 -22759.284 -22759.284 -22922.806 -22922.806 316.34419 316.34419 60702.504 60702.504 -1684.8917 -1684.8917 Loop time of 192.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.363 hours/ns, 5.205 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.17 | 191.17 | 191.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.08 Output | 0.00017685 | 0.00017685 | 0.00017685 | 0.0 | 0.00 Modify | 0.69273 | 0.69273 | 0.69273 | 0.0 | 0.36 Other | | 0.0995 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.823705676481, Press = 1.45793824155101 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22759.284 -22759.284 -22922.806 -22922.806 316.34419 316.34419 60702.504 60702.504 -1684.8917 -1684.8917 33000 -22757.177 -22757.177 -22920.715 -22920.715 316.37573 316.37573 60637.202 60637.202 1667.6572 1667.6572 Loop time of 192.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.391 hours/ns, 5.203 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.27 | 191.27 | 191.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.08 Output | 0.00017492 | 0.00017492 | 0.00017492 | 0.0 | 0.00 Modify | 0.69213 | 0.69213 | 0.69213 | 0.0 | 0.36 Other | | 0.09889 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834689309531, Press = 0.679352806799566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22757.177 -22757.177 -22920.715 -22920.715 316.37573 316.37573 60637.202 60637.202 1667.6572 1667.6572 34000 -22756.936 -22756.936 -22917.846 -22917.846 311.29195 311.29195 60729.204 60729.204 -2324.5974 -2324.5974 Loop time of 192.249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.403 hours/ns, 5.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.31 | 191.31 | 191.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.08 Output | 0.00022946 | 0.00022946 | 0.00022946 | 0.0 | 0.00 Modify | 0.68883 | 0.68883 | 0.68883 | 0.0 | 0.36 Other | | 0.09904 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.813248513213, Press = 1.78677144682286 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22756.936 -22756.936 -22917.846 -22917.846 311.29195 311.29195 60729.204 60729.204 -2324.5974 -2324.5974 35000 -22753.846 -22753.846 -22918.747 -22918.747 319.01217 319.01217 60646.135 60646.135 1616.0982 1616.0982 Loop time of 192.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.442 hours/ns, 5.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.45 | 191.45 | 191.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15007 | 0.15007 | 0.15007 | 0.0 | 0.08 Output | 0.00017566 | 0.00017566 | 0.00017566 | 0.0 | 0.00 Modify | 0.69566 | 0.69566 | 0.69566 | 0.0 | 0.36 Other | | 0.09937 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311948.0 ave 311948 max 311948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311948 Ave neighs/atom = 77.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87175679341, Press = 2.45393106421732 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22753.846 -22753.846 -22918.747 -22918.747 319.01217 319.01217 60646.135 60646.135 1616.0982 1616.0982 36000 -22759.403 -22759.403 -22918.423 -22918.423 307.63442 307.63442 60659.801 60659.801 829.41794 829.41794 Loop time of 191.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.246 hours/ns, 5.217 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.74 | 190.74 | 190.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.08 Output | 0.00017624 | 0.00017624 | 0.00017624 | 0.0 | 0.00 Modify | 0.69508 | 0.69508 | 0.69508 | 0.0 | 0.36 Other | | 0.09897 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.89445479268, Press = 0.0665427520100662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22759.403 -22759.403 -22918.423 -22918.423 307.63442 307.63442 60659.801 60659.801 829.41794 829.41794 37000 -22759.756 -22759.756 -22923.251 -22923.251 316.29321 316.29321 60685.376 60685.376 -993.95462 -993.95462 Loop time of 191.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.309 hours/ns, 5.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.97 | 190.97 | 190.97 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.08 Output | 0.00017815 | 0.00017815 | 0.00017815 | 0.0 | 0.00 Modify | 0.69287 | 0.69287 | 0.69287 | 0.0 | 0.36 Other | | 0.09902 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885011267671, Press = -0.0420105888195024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22759.756 -22759.756 -22923.251 -22923.251 316.29321 316.29321 60685.376 60685.376 -993.95462 -993.95462 38000 -22758.537 -22758.537 -22919.597 -22919.597 311.58128 311.58128 60705.457 60705.457 -1436.2698 -1436.2698 Loop time of 190.193 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.831 hours/ns, 5.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.26 | 189.26 | 189.26 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14974 | 0.14974 | 0.14974 | 0.0 | 0.08 Output | 0.00017242 | 0.00017242 | 0.00017242 | 0.0 | 0.00 Modify | 0.68658 | 0.68658 | 0.68658 | 0.0 | 0.36 Other | | 0.0991 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.804043415556, Press = 0.276066660120238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22758.537 -22758.537 -22919.597 -22919.597 311.58128 311.58128 60705.457 60705.457 -1436.2698 -1436.2698 39000 -22752.619 -22752.619 -22914.947 -22914.947 314.03457 314.03457 60640.417 60640.417 2194.2514 2194.2514 Loop time of 192.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.479 hours/ns, 5.194 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.58 | 191.58 | 191.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1512 | 0.1512 | 0.1512 | 0.0 | 0.08 Output | 0.00022616 | 0.00022616 | 0.00022616 | 0.0 | 0.00 Modify | 0.69784 | 0.69784 | 0.69784 | 0.0 | 0.36 Other | | 0.09957 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311946.0 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.986500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.852930632484, Press = 2.99542677896634 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22752.619 -22752.619 -22914.947 -22914.947 314.03457 314.03457 60640.417 60640.417 2194.2514 2194.2514 40000 -22757.493 -22757.493 -22920.197 -22920.197 314.76258 314.76258 60651.995 60651.995 955.96309 955.96309 Loop time of 190.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.964 hours/ns, 5.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.73 | 189.73 | 189.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.08 Output | 0.00022517 | 0.00022517 | 0.00022517 | 0.0 | 0.00 Modify | 0.6864 | 0.6864 | 0.6864 | 0.0 | 0.36 Other | | 0.09824 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311952.0 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827501850808, Press = -0.182239069367952 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22757.493 -22757.493 -22920.197 -22920.197 314.76258 314.76258 60651.995 60651.995 955.96309 955.96309 41000 -22758.153 -22758.153 -22917.349 -22917.349 307.97614 307.97614 60672.119 60672.119 429.94512 429.94512 Loop time of 191.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.310 hours/ns, 5.211 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.97 | 190.97 | 190.97 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15224 | 0.15224 | 0.15224 | 0.0 | 0.08 Output | 0.0014624 | 0.0014624 | 0.0014624 | 0.0 | 0.00 Modify | 0.69341 | 0.69341 | 0.69341 | 0.0 | 0.36 Other | | 0.09831 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827501268885, Press = 0.428214977579891 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22758.153 -22758.153 -22917.349 -22917.349 307.97614 307.97614 60672.119 60672.119 429.94512 429.94512 42000 -22754.842 -22754.842 -22918.754 -22918.754 317.09777 317.09777 60708.467 60708.467 -1497.7213 -1497.7213 Loop time of 193.42 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.728 hours/ns, 5.170 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.47 | 192.47 | 192.47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15006 | 0.15006 | 0.15006 | 0.0 | 0.08 Output | 0.00017628 | 0.00017628 | 0.00017628 | 0.0 | 0.00 Modify | 0.70101 | 0.70101 | 0.70101 | 0.0 | 0.36 Other | | 0.09981 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.830727053604, Press = 0.498870574973091 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22754.842 -22754.842 -22918.754 -22918.754 317.09777 317.09777 60708.467 60708.467 -1497.7213 -1497.7213 43000 -22755.992 -22755.992 -22917.217 -22917.217 311.90057 311.90057 60676.267 60676.267 231.40525 231.40525 Loop time of 192.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.354 hours/ns, 5.206 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.13 | 191.13 | 191.13 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.08 Output | 0.00017727 | 0.00017727 | 0.00017727 | 0.0 | 0.00 Modify | 0.69218 | 0.69218 | 0.69218 | 0.0 | 0.36 Other | | 0.09845 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876240130562, Press = 1.74480695993232 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22755.992 -22755.992 -22917.217 -22917.217 311.90057 311.90057 60676.267 60676.267 231.40525 231.40525 44000 -22757.314 -22757.314 -22917.52 -22917.52 309.93086 309.93086 60610.527 60610.527 3244.9552 3244.9552 Loop time of 191.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.193 hours/ns, 5.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.56 | 190.56 | 190.56 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.08 Output | 0.00017726 | 0.00017726 | 0.00017726 | 0.0 | 0.00 Modify | 0.6889 | 0.6889 | 0.6889 | 0.0 | 0.36 Other | | 0.09888 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311912.0 ave 311912 max 311912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311912 Ave neighs/atom = 77.978000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868798640937, Press = 0.229888655287929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22757.314 -22757.314 -22917.52 -22917.52 309.93086 309.93086 60610.527 60610.527 3244.9552 3244.9552 45000 -22759.163 -22759.163 -22919.795 -22919.795 310.75268 310.75268 60683.647 60683.647 -444.0142 -444.0142 Loop time of 193.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.839 hours/ns, 5.159 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.86 | 192.86 | 192.86 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15077 | 0.15077 | 0.15077 | 0.0 | 0.08 Output | 0.00017536 | 0.00017536 | 0.00017536 | 0.0 | 0.00 Modify | 0.70678 | 0.70678 | 0.70678 | 0.0 | 0.36 Other | | 0.09982 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.836237476828, Press = 0.335434095997736 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22759.163 -22759.163 -22919.795 -22919.795 310.75268 310.75268 60683.647 60683.647 -444.0142 -444.0142 46000 -22760.399 -22760.399 -22921.754 -22921.754 312.15198 312.15198 60662.721 60662.721 307.80143 307.80143 Loop time of 194.592 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.053 hours/ns, 5.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.64 | 193.64 | 193.64 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15108 | 0.15108 | 0.15108 | 0.0 | 0.08 Output | 0.00017709 | 0.00017709 | 0.00017709 | 0.0 | 0.00 Modify | 0.70408 | 0.70408 | 0.70408 | 0.0 | 0.36 Other | | 0.0994 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834419534931, Press = 0.839849681440458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22760.399 -22760.399 -22921.754 -22921.754 312.15198 312.15198 60662.721 60662.721 307.80143 307.80143 47000 -22755.86 -22755.86 -22919.716 -22919.716 316.99143 316.99143 60689.153 60689.153 -669.58416 -669.58416 Loop time of 192.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.412 hours/ns, 5.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.34 | 191.34 | 191.34 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.08 Output | 0.00017886 | 0.00017886 | 0.00017886 | 0.0 | 0.00 Modify | 0.69455 | 0.69455 | 0.69455 | 0.0 | 0.36 Other | | 0.09981 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801302600567, Press = 0.957042159664142 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22755.86 -22755.86 -22919.716 -22919.716 316.99143 316.99143 60689.153 60689.153 -669.58416 -669.58416 48000 -22762.209 -22762.209 -22921.572 -22921.572 308.29781 308.29781 60632.845 60632.845 1548.9188 1548.9188 Loop time of 192.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.424 hours/ns, 5.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.38 | 191.38 | 191.38 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.08 Output | 0.00017802 | 0.00017802 | 0.00017802 | 0.0 | 0.00 Modify | 0.69614 | 0.69614 | 0.69614 | 0.0 | 0.36 Other | | 0.09948 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.775333065556, Press = -1.24810793428003 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22762.209 -22762.209 -22921.572 -22921.572 308.29781 308.29781 60632.845 60632.845 1548.9188 1548.9188 49000 -22752.944 -22752.944 -22917.408 -22917.408 318.16576 318.16576 60714.462 60714.462 -1506.2585 -1506.2585 Loop time of 192.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.436 hours/ns, 5.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.42 | 191.42 | 191.42 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.08 Output | 0.00017793 | 0.00017793 | 0.00017793 | 0.0 | 0.00 Modify | 0.7005 | 0.7005 | 0.7005 | 0.0 | 0.36 Other | | 0.0984 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.790749723394, Press = 1.6913388623729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22752.944 -22752.944 -22917.408 -22917.408 318.16576 318.16576 60714.462 60714.462 -1506.2585 -1506.2585 50000 -22757.053 -22757.053 -22920.705 -22920.705 316.59591 316.59591 60634.121 60634.121 1826.2734 1826.2734 Loop time of 194.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.079 hours/ns, 5.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.72 | 193.72 | 193.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1525 | 0.1525 | 0.1525 | 0.0 | 0.08 Output | 0.00021747 | 0.00021747 | 0.00021747 | 0.0 | 0.00 Modify | 0.71096 | 0.71096 | 0.71096 | 0.0 | 0.37 Other | | 0.09938 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.800618493501, Press = -0.0584844694347753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22757.053 -22757.053 -22920.705 -22920.705 316.59591 316.59591 60634.121 60634.121 1826.2734 1826.2734 51000 -22765.032 -22765.032 -22925.061 -22925.061 309.58683 309.58683 60682.083 60682.083 -1143.9846 -1143.9846 Loop time of 190.603 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.945 hours/ns, 5.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.67 | 189.67 | 189.67 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14621 | 0.14621 | 0.14621 | 0.0 | 0.08 Output | 0.00018154 | 0.00018154 | 0.00018154 | 0.0 | 0.00 Modify | 0.68297 | 0.68297 | 0.68297 | 0.0 | 0.36 Other | | 0.09865 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816780781835, Press = 0.327796641461644 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22765.032 -22765.032 -22925.061 -22925.061 309.58683 309.58683 60682.083 60682.083 -1143.9846 -1143.9846 52000 -22756.961 -22756.961 -22918.837 -22918.837 313.16016 313.16016 60658.931 60658.931 931.54014 931.54014 Loop time of 191.885 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.301 hours/ns, 5.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.94 | 190.94 | 190.94 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.08 Output | 0.0001791 | 0.0001791 | 0.0001791 | 0.0 | 0.00 Modify | 0.69708 | 0.69708 | 0.69708 | 0.0 | 0.36 Other | | 0.09941 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.801331410353, Press = 0.515992483019203 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22756.961 -22756.961 -22918.837 -22918.837 313.16016 313.16016 60658.931 60658.931 931.54014 931.54014 53000 -22754.157 -22754.157 -22917.475 -22917.475 315.94973 315.94973 60685.218 60685.218 -151.70103 -151.70103 Loop time of 194.272 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.965 hours/ns, 5.147 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.32 | 193.32 | 193.32 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14976 | 0.14976 | 0.14976 | 0.0 | 0.08 Output | 0.00018485 | 0.00018485 | 0.00018485 | 0.0 | 0.00 Modify | 0.70536 | 0.70536 | 0.70536 | 0.0 | 0.36 Other | | 0.09969 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.827868891719, Press = 0.477860513233009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22754.157 -22754.157 -22917.475 -22917.475 315.94973 315.94973 60685.218 60685.218 -151.70103 -151.70103 54000 -22760.457 -22760.457 -22920.466 -22920.466 309.54805 309.54805 60697.334 60697.334 -1115.4205 -1115.4205 Loop time of 193.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.633 hours/ns, 5.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.13 | 192.13 | 192.13 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.08 Output | 0.00017672 | 0.00017672 | 0.00017672 | 0.0 | 0.00 Modify | 0.70134 | 0.70134 | 0.70134 | 0.0 | 0.36 Other | | 0.09953 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311946.0 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.986500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.860417402004, Press = 1.54527954913158 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22760.457 -22760.457 -22920.466 -22920.466 309.54805 309.54805 60697.334 60697.334 -1115.4205 -1115.4205 55000 -22762.383 -22762.383 -22915.98 -22915.98 297.14429 297.14429 60618.261 60618.261 2995.8624 2995.8624 Loop time of 193.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.614 hours/ns, 5.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.06 | 192.06 | 192.06 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.08 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.69791 | 0.69791 | 0.69791 | 0.0 | 0.36 Other | | 0.09941 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311952.0 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866362582045, Press = 0.843673791946247 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22762.383 -22762.383 -22915.98 -22915.98 297.14429 297.14429 60618.261 60618.261 2995.8624 2995.8624 56000 -22758.993 -22758.993 -22919.273 -22919.273 310.07345 310.07345 60699.67 60699.67 -1152.4645 -1152.4645 Loop time of 192.186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.385 hours/ns, 5.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.24 | 191.24 | 191.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15029 | 0.15029 | 0.15029 | 0.0 | 0.08 Output | 0.00017632 | 0.00017632 | 0.00017632 | 0.0 | 0.00 Modify | 0.70048 | 0.70048 | 0.70048 | 0.0 | 0.36 Other | | 0.1002 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.876671312681, Press = 0.212976613445479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22758.993 -22758.993 -22919.273 -22919.273 310.07345 310.07345 60699.67 60699.67 -1152.4645 -1152.4645 57000 -22756.491 -22756.491 -22917.183 -22917.183 310.86827 310.86827 60646.604 60646.604 1576.2846 1576.2846 Loop time of 194.105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.918 hours/ns, 5.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.15 | 193.15 | 193.15 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15166 | 0.15166 | 0.15166 | 0.0 | 0.08 Output | 0.00022875 | 0.00022875 | 0.00022875 | 0.0 | 0.00 Modify | 0.70493 | 0.70493 | 0.70493 | 0.0 | 0.36 Other | | 0.09968 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.846697401171, Press = 0.520510532991749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22756.491 -22756.491 -22917.183 -22917.183 310.86827 310.86827 60646.604 60646.604 1576.2846 1576.2846 58000 -22760.61 -22760.61 -22922.961 -22922.961 314.07959 314.07959 60651.297 60651.297 701.58467 701.58467 Loop time of 190.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.040 hours/ns, 5.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.01 | 190.01 | 190.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14948 | 0.14948 | 0.14948 | 0.0 | 0.08 Output | 0.00017469 | 0.00017469 | 0.00017469 | 0.0 | 0.00 Modify | 0.69069 | 0.69069 | 0.69069 | 0.0 | 0.36 Other | | 0.09861 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311946.0 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.986500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837358449523, Press = 0.432475456293179 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22760.61 -22760.61 -22922.961 -22922.961 314.07959 314.07959 60651.297 60651.297 701.58467 701.58467 59000 -22755.978 -22755.978 -22918.773 -22918.773 314.93876 314.93876 60732.226 60732.226 -2539.2863 -2539.2863 Loop time of 191.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.122 hours/ns, 5.229 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.3 | 190.3 | 190.3 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.08 Output | 0.00017841 | 0.00017841 | 0.00017841 | 0.0 | 0.00 Modify | 0.69107 | 0.69107 | 0.69107 | 0.0 | 0.36 Other | | 0.09949 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.82398167793, Press = 0.676456314864946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22755.978 -22755.978 -22918.773 -22918.773 314.93876 314.93876 60732.226 60732.226 -2539.2863 -2539.2863 60000 -22752.627 -22752.627 -22919.785 -22919.785 323.37861 323.37861 60664.869 60664.869 529.59866 529.59866 Loop time of 191.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.164 hours/ns, 5.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.45 | 190.45 | 190.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.08 Output | 0.00017712 | 0.00017712 | 0.00017712 | 0.0 | 0.00 Modify | 0.68872 | 0.68872 | 0.68872 | 0.0 | 0.36 Other | | 0.09875 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.837662776405, Press = 1.4883967135567 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22752.627 -22752.627 -22919.785 -22919.785 323.37861 323.37861 60664.869 60664.869 529.59866 529.59866 61000 -22757.942 -22757.942 -22920.896 -22920.896 315.24496 315.24496 60649.625 60649.625 938.44919 938.44919 Loop time of 191.69 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.247 hours/ns, 5.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.75 | 190.75 | 190.75 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.08 Output | 0.00022885 | 0.00022885 | 0.00022885 | 0.0 | 0.00 Modify | 0.6923 | 0.6923 | 0.6923 | 0.0 | 0.36 Other | | 0.09895 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878498226654, Press = -0.50604246407351 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22757.942 -22757.942 -22920.896 -22920.896 315.24496 315.24496 60649.625 60649.625 938.44919 938.44919 62000 -22753.507 -22753.507 -22914.3 -22914.3 311.06562 311.06562 60716.387 60716.387 -1328.159 -1328.159 Loop time of 190.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.809 hours/ns, 5.260 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.18 | 189.18 | 189.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.08 Output | 0.00017838 | 0.00017838 | 0.00017838 | 0.0 | 0.00 Modify | 0.68393 | 0.68393 | 0.68393 | 0.0 | 0.36 Other | | 0.09776 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902949560558, Press = 1.40695979019181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22753.507 -22753.507 -22914.3 -22914.3 311.06562 311.06562 60716.387 60716.387 -1328.159 -1328.159 63000 -22756.913 -22756.913 -22919.731 -22919.731 314.98322 314.98322 60673.399 60673.399 -7.5335642 -7.5335642 Loop time of 189.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.741 hours/ns, 5.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.94 | 188.94 | 188.94 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14844 | 0.14844 | 0.14844 | 0.0 | 0.08 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.68213 | 0.68213 | 0.68213 | 0.0 | 0.36 Other | | 0.09826 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924.0 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.933728663646, Press = -0.00203901410018192 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22756.913 -22756.913 -22919.731 -22919.731 314.98322 314.98322 60673.399 60673.399 -7.5335642 -7.5335642 64000 -22756.363 -22756.363 -22919.163 -22919.163 314.94822 314.94822 60680.847 60680.847 -270.91301 -270.91301 Loop time of 192.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.469 hours/ns, 5.195 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.54 | 191.54 | 191.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.08 Output | 0.00021983 | 0.00021983 | 0.00021983 | 0.0 | 0.00 Modify | 0.69788 | 0.69788 | 0.69788 | 0.0 | 0.36 Other | | 0.09949 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311924.0 ave 311924 max 311924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311924 Ave neighs/atom = 77.981000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.908633968995, Press = 0.580812105469142 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22756.363 -22756.363 -22919.163 -22919.163 314.94822 314.94822 60680.847 60680.847 -270.91301 -270.91301 65000 -22764.721 -22764.721 -22922.177 -22922.177 304.60964 304.60964 60664.076 60664.076 10.006216 10.006216 Loop time of 191.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.108 hours/ns, 5.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.25 | 190.25 | 190.25 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.08 Output | 0.00017709 | 0.00017709 | 0.00017709 | 0.0 | 0.00 Modify | 0.69205 | 0.69205 | 0.69205 | 0.0 | 0.36 Other | | 0.09877 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887741262943, Press = 0.249514516182941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22764.721 -22764.721 -22922.177 -22922.177 304.60964 304.60964 60664.076 60664.076 10.006216 10.006216 66000 -22753.35 -22753.35 -22918.208 -22918.208 318.92826 318.92826 60718.288 60718.288 -1887.5858 -1887.5858 Loop time of 192.808 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.558 hours/ns, 5.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.86 | 191.86 | 191.86 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.08 Output | 0.0001823 | 0.0001823 | 0.0001823 | 0.0 | 0.00 Modify | 0.7026 | 0.7026 | 0.7026 | 0.0 | 0.36 Other | | 0.1001 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.878412089721, Press = 0.539252120761943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22753.35 -22753.35 -22918.208 -22918.208 318.92826 318.92826 60718.288 60718.288 -1887.5858 -1887.5858 67000 -22757.293 -22757.293 -22921.156 -22921.156 317.0029 317.0029 60639.977 60639.977 1338.3012 1338.3012 Loop time of 192.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.463 hours/ns, 5.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.53 | 191.53 | 191.53 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1488 | 0.1488 | 0.1488 | 0.0 | 0.08 Output | 0.00047613 | 0.00047613 | 0.00047613 | 0.0 | 0.00 Modify | 0.69137 | 0.69137 | 0.69137 | 0.0 | 0.36 Other | | 0.09975 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873817187483, Press = 1.09105574186653 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22757.293 -22757.293 -22921.156 -22921.156 317.0029 317.0029 60639.977 60639.977 1338.3012 1338.3012 68000 -22756.34 -22756.34 -22918.828 -22918.828 314.34297 314.34297 60706.676 60706.676 -1472.9607 -1472.9607 Loop time of 192.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.442 hours/ns, 5.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.45 | 191.45 | 191.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.08 Output | 0.00021964 | 0.00021964 | 0.00021964 | 0.0 | 0.00 Modify | 0.6925 | 0.6925 | 0.6925 | 0.0 | 0.36 Other | | 0.09869 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.893045520191, Press = -0.0965555437434973 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22756.34 -22756.34 -22918.828 -22918.828 314.34297 314.34297 60706.676 60706.676 -1472.9607 -1472.9607 69000 -22755.565 -22755.565 -22920.509 -22920.509 319.09536 319.09536 60670.99 60670.99 82.808818 82.808818 Loop time of 193.354 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.710 hours/ns, 5.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.4 | 192.4 | 192.4 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15138 | 0.15138 | 0.15138 | 0.0 | 0.08 Output | 0.00017749 | 0.00017749 | 0.00017749 | 0.0 | 0.00 Modify | 0.70393 | 0.70393 | 0.70393 | 0.0 | 0.36 Other | | 0.09962 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.892525448771, Press = 0.466372087010929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22755.565 -22755.565 -22920.509 -22920.509 319.09536 319.09536 60670.99 60670.99 82.808818 82.808818 70000 -22757.124 -22757.124 -22919.682 -22919.682 314.47897 314.47897 60689.706 60689.706 -754.07046 -754.07046 Loop time of 192.533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.481 hours/ns, 5.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.59 | 191.59 | 191.59 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14835 | 0.14835 | 0.14835 | 0.0 | 0.08 Output | 0.0002237 | 0.0002237 | 0.0002237 | 0.0 | 0.00 Modify | 0.69385 | 0.69385 | 0.69385 | 0.0 | 0.36 Other | | 0.09982 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929954082783, Press = -0.212669067185861 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22757.124 -22757.124 -22919.682 -22919.682 314.47897 314.47897 60689.706 60689.706 -754.07046 -754.07046 71000 -22754.542 -22754.542 -22918.16 -22918.16 316.52979 316.52979 60658.618 60658.618 960.33429 960.33429 Loop time of 195.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.441 ns/day, 54.414 hours/ns, 5.105 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.93 | 194.93 | 194.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15119 | 0.15119 | 0.15119 | 0.0 | 0.08 Output | 0.00017536 | 0.00017536 | 0.00017536 | 0.0 | 0.00 Modify | 0.71138 | 0.71138 | 0.71138 | 0.0 | 0.36 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931640391079, Press = 0.762289760782708 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22754.542 -22754.542 -22918.16 -22918.16 316.52979 316.52979 60658.618 60658.618 960.33429 960.33429 72000 -22755.334 -22755.334 -22916.564 -22916.564 311.90978 311.90978 60692.466 60692.466 -439.85235 -439.85235 Loop time of 192.038 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.344 hours/ns, 5.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.09 | 191.09 | 191.09 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.08 Output | 0.0001767 | 0.0001767 | 0.0001767 | 0.0 | 0.00 Modify | 0.69634 | 0.69634 | 0.69634 | 0.0 | 0.36 Other | | 0.09955 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.946554412782, Press = 0.413130437917678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22755.334 -22755.334 -22916.564 -22916.564 311.90978 311.90978 60692.466 60692.466 -439.85235 -439.85235 73000 -22759.344 -22759.344 -22918.259 -22918.259 307.43257 307.43257 60652.421 60652.421 1185.2449 1185.2449 Loop time of 192.118 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.366 hours/ns, 5.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.17 | 191.17 | 191.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.08 Output | 0.00022632 | 0.00022632 | 0.00022632 | 0.0 | 0.00 Modify | 0.69664 | 0.69664 | 0.69664 | 0.0 | 0.36 Other | | 0.09972 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948035487861, Press = 0.657076570298602 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22759.344 -22759.344 -22918.259 -22918.259 307.43257 307.43257 60652.421 60652.421 1185.2449 1185.2449 74000 -22756.112 -22756.112 -22915.96 -22915.96 309.23664 309.23664 60674.287 60674.287 361.33335 361.33335 Loop time of 191.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.103 hours/ns, 5.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.23 | 190.23 | 190.23 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.08 Output | 0.00017869 | 0.00017869 | 0.00017869 | 0.0 | 0.00 Modify | 0.69586 | 0.69586 | 0.69586 | 0.0 | 0.36 Other | | 0.09948 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93239281281, Press = -0.239674931720827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22756.112 -22756.112 -22915.96 -22915.96 309.23664 309.23664 60674.287 60674.287 361.33335 361.33335 75000 -22764.272 -22764.272 -22921.41 -22921.41 303.99472 303.99472 60682.402 60682.402 -791.01247 -791.01247 Loop time of 192.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.437 hours/ns, 5.198 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.43 | 191.43 | 191.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14991 | 0.14991 | 0.14991 | 0.0 | 0.08 Output | 0.00019686 | 0.00019686 | 0.00019686 | 0.0 | 0.00 Modify | 0.69861 | 0.69861 | 0.69861 | 0.0 | 0.36 Other | | 0.09971 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.925087158748, Press = 0.622803761542659 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22764.272 -22764.272 -22921.41 -22921.41 303.99472 303.99472 60682.402 60682.402 -791.01247 -791.01247 76000 -22756.416 -22756.416 -22918.305 -22918.305 313.18641 313.18641 60632.565 60632.565 2045.6133 2045.6133 Loop time of 193.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.771 hours/ns, 5.166 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.62 | 192.62 | 192.62 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.08 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.70941 | 0.70941 | 0.70941 | 0.0 | 0.37 Other | | 0.09984 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940.0 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895989816782, Press = 0.811315121398238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22756.416 -22756.416 -22918.305 -22918.305 313.18641 313.18641 60632.565 60632.565 2045.6133 2045.6133 77000 -22760.37 -22760.37 -22920.954 -22920.954 310.66149 310.66149 60700.137 60700.137 -1414.2501 -1414.2501 Loop time of 194.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.098 hours/ns, 5.135 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.79 | 193.79 | 193.79 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15171 | 0.15171 | 0.15171 | 0.0 | 0.08 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.70829 | 0.70829 | 0.70829 | 0.0 | 0.36 Other | | 0.1004 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311956.0 ave 311956 max 311956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311956 Ave neighs/atom = 77.989000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894411542991, Press = -0.0188083645348937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22760.37 -22760.37 -22920.954 -22920.954 310.66149 310.66149 60700.137 60700.137 -1414.2501 -1414.2501 78000 -22755.598 -22755.598 -22918.817 -22918.817 315.75813 315.75813 60675.282 60675.282 -20.376372 -20.376372 Loop time of 189.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.614 hours/ns, 5.280 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.48 | 188.48 | 188.48 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.08 Output | 0.00017669 | 0.00017669 | 0.00017669 | 0.0 | 0.00 Modify | 0.68357 | 0.68357 | 0.68357 | 0.0 | 0.36 Other | | 0.09915 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.8781226351, Press = 0.979886438697015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22755.598 -22755.598 -22918.817 -22918.817 315.75813 315.75813 60675.282 60675.282 -20.376372 -20.376372 79000 -22760.785 -22760.785 -22920.625 -22920.625 309.2212 309.2212 60646.549 60646.549 1109.7701 1109.7701 Loop time of 194.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 54.112 hours/ns, 5.133 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.84 | 193.84 | 193.84 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.08 Output | 0.0001768 | 0.0001768 | 0.0001768 | 0.0 | 0.00 Modify | 0.70839 | 0.70839 | 0.70839 | 0.0 | 0.36 Other | | 0.1009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311944.0 ave 311944 max 311944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311944 Ave neighs/atom = 77.986000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872622215027, Press = 0.542866688335584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22760.785 -22760.785 -22920.625 -22920.625 309.2212 309.2212 60646.549 60646.549 1109.7701 1109.7701 80000 -22754.922 -22754.922 -22916.495 -22916.495 312.57437 312.57437 60657.83 60657.83 1078.586 1078.586 Loop time of 191.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.067 hours/ns, 5.234 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.11 | 190.11 | 190.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.08 Output | 0.0001784 | 0.0001784 | 0.0001784 | 0.0 | 0.00 Modify | 0.68886 | 0.68886 | 0.68886 | 0.0 | 0.36 Other | | 0.09881 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885844134286, Press = 0.263287691913779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22754.922 -22754.922 -22916.495 -22916.495 312.57437 312.57437 60657.83 60657.83 1078.586 1078.586 81000 -22756.456 -22756.456 -22916.355 -22916.355 309.33528 309.33528 60711.201 60711.201 -1402.7663 -1402.7663 Loop time of 190.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.869 hours/ns, 5.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.4 | 189.4 | 189.4 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.08 Output | 0.00017853 | 0.00017853 | 0.00017853 | 0.0 | 0.00 Modify | 0.68375 | 0.68375 | 0.68375 | 0.0 | 0.36 Other | | 0.0982 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311952.0 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884687834871, Press = -0.176702516260214 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -22756.456 -22756.456 -22916.355 -22916.355 309.33528 309.33528 60711.201 60711.201 -1402.7663 -1402.7663 82000 -22762.95 -22762.95 -22920.853 -22920.853 305.47576 305.47576 60648.921 60648.921 791.70315 791.70315 Loop time of 190.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.782 hours/ns, 5.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.08 | 189.08 | 189.08 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14865 | 0.14865 | 0.14865 | 0.0 | 0.08 Output | 0.00017568 | 0.00017568 | 0.00017568 | 0.0 | 0.00 Modify | 0.68877 | 0.68877 | 0.68877 | 0.0 | 0.36 Other | | 0.09954 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311950.0 ave 311950 max 311950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311950 Ave neighs/atom = 77.987500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.873963457502, Press = 0.906126775812983 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -22762.95 -22762.95 -22920.853 -22920.853 305.47576 305.47576 60648.921 60648.921 791.70315 791.70315 83000 -22756.066 -22756.066 -22918.82 -22918.82 314.85878 314.85878 60682.18 60682.18 -249.58437 -249.58437 Loop time of 191.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.113 hours/ns, 5.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.27 | 190.27 | 190.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.08 Output | 0.00017723 | 0.00017723 | 0.00017723 | 0.0 | 0.00 Modify | 0.69141 | 0.69141 | 0.69141 | 0.0 | 0.36 Other | | 0.09948 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862034892746, Press = 0.0894898093903114 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -22756.066 -22756.066 -22918.82 -22918.82 314.85878 314.85878 60682.18 60682.18 -249.58437 -249.58437 84000 -22756.242 -22756.242 -22917.521 -22917.521 312.00439 312.00439 60678.663 60678.663 -18.530431 -18.530431 Loop time of 192.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.394 hours/ns, 5.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.27 | 191.27 | 191.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14985 | 0.14985 | 0.14985 | 0.0 | 0.08 Output | 0.00017582 | 0.00017582 | 0.00017582 | 0.0 | 0.00 Modify | 0.69751 | 0.69751 | 0.69751 | 0.0 | 0.36 Other | | 0.1006 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.845475691303, Press = 0.916716912460903 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -22756.242 -22756.242 -22917.521 -22917.521 312.00439 312.00439 60678.663 60678.663 -18.530431 -18.530431 85000 -22758.579 -22758.579 -22919.852 -22919.852 311.99385 311.99385 60656.165 60656.165 800.54469 800.54469 Loop time of 191.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.300 hours/ns, 5.212 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.93 | 190.93 | 190.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.08 Output | 0.00017813 | 0.00017813 | 0.00017813 | 0.0 | 0.00 Modify | 0.69703 | 0.69703 | 0.69703 | 0.0 | 0.36 Other | | 0.09846 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.849290129896, Press = 0.172139535290345 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -22758.579 -22758.579 -22919.852 -22919.852 311.99385 311.99385 60656.165 60656.165 800.54469 800.54469 86000 -22755.229 -22755.229 -22918.314 -22918.314 315.4985 315.4985 60755.815 60755.815 -3566.6913 -3566.6913 Loop time of 192.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.514 hours/ns, 5.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.7 | 191.7 | 191.7 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 0.08 Output | 0.00017867 | 0.00017867 | 0.00017867 | 0.0 | 0.00 Modify | 0.69998 | 0.69998 | 0.69998 | 0.0 | 0.36 Other | | 0.09985 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311968.0 ave 311968 max 311968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311968 Ave neighs/atom = 77.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869724857504, Press = -0.0793379819628906 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -22755.229 -22755.229 -22918.314 -22918.314 315.4985 315.4985 60755.815 60755.815 -3566.6913 -3566.6913 87000 -22761.591 -22761.591 -22920.949 -22920.949 308.28951 308.28951 60648.406 60648.406 1000.8151 1000.8151 Loop time of 192.878 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.577 hours/ns, 5.185 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.93 | 191.93 | 191.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.08 Output | 0.00017825 | 0.00017825 | 0.00017825 | 0.0 | 0.00 Modify | 0.69779 | 0.69779 | 0.69779 | 0.0 | 0.36 Other | | 0.09924 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872604749122, Press = 0.672902595979825 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -22761.591 -22761.591 -22920.949 -22920.949 308.28951 308.28951 60648.406 60648.406 1000.8151 1000.8151 88000 -22754.322 -22754.322 -22916.427 -22916.427 313.60321 313.60321 60664.628 60664.628 995.42938 995.42938 Loop time of 191.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.219 hours/ns, 5.220 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.65 | 190.65 | 190.65 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.08 Output | 0.00017344 | 0.00017344 | 0.00017344 | 0.0 | 0.00 Modify | 0.69304 | 0.69304 | 0.69304 | 0.0 | 0.36 Other | | 0.0995 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869049636075, Press = 0.334305479208418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -22754.322 -22754.322 -22916.427 -22916.427 313.60321 313.60321 60664.628 60664.628 995.42938 995.42938 89000 -22758.007 -22758.007 -22920.421 -22920.421 314.20167 314.20167 60643.525 60643.525 1439.9272 1439.9272 Loop time of 192.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.436 hours/ns, 5.198 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.42 | 191.42 | 191.42 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15043 | 0.15043 | 0.15043 | 0.0 | 0.08 Output | 0.00022569 | 0.00022569 | 0.00022569 | 0.0 | 0.00 Modify | 0.70298 | 0.70298 | 0.70298 | 0.0 | 0.37 Other | | 0.1004 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311946.0 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.986500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.861162177789, Press = 0.33054847930839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -22758.007 -22758.007 -22920.421 -22920.421 314.20167 314.20167 60643.525 60643.525 1439.9272 1439.9272 90000 -22753.755 -22753.755 -22914.468 -22914.468 310.90959 310.90959 60705.253 60705.253 -710.7593 -710.7593 Loop time of 191.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.221 hours/ns, 5.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.65 | 190.65 | 190.65 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15027 | 0.15027 | 0.15027 | 0.0 | 0.08 Output | 0.00025025 | 0.00025025 | 0.00025025 | 0.0 | 0.00 Modify | 0.69299 | 0.69299 | 0.69299 | 0.0 | 0.36 Other | | 0.09973 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311962.0 ave 311962 max 311962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311962 Ave neighs/atom = 77.990500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.862379812135, Press = 0.0163737174256148 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -22753.755 -22753.755 -22914.468 -22914.468 310.90959 310.90959 60705.253 60705.253 -710.7593 -710.7593 91000 -22758.92 -22758.92 -22919.431 -22919.431 310.51876 310.51876 60705.81 60705.81 -1486.3131 -1486.3131 Loop time of 193.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.630 hours/ns, 5.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.12 | 192.12 | 192.12 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15076 | 0.15076 | 0.15076 | 0.0 | 0.08 Output | 0.0001797 | 0.0001797 | 0.0001797 | 0.0 | 0.00 Modify | 0.70246 | 0.70246 | 0.70246 | 0.0 | 0.36 Other | | 0.09924 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311942.0 ave 311942 max 311942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311942 Ave neighs/atom = 77.985500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.885797122004, Press = 0.252215272931985 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -22758.92 -22758.92 -22919.431 -22919.431 310.51876 310.51876 60705.81 60705.81 -1486.3131 -1486.3131 92000 -22755.579 -22755.579 -22917.178 -22917.178 312.62369 312.62369 60658.238 60658.238 1048.1931 1048.1931 Loop time of 191.754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.265 hours/ns, 5.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.81 | 190.81 | 190.81 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15033 | 0.15033 | 0.15033 | 0.0 | 0.08 Output | 0.00018183 | 0.00018183 | 0.00018183 | 0.0 | 0.00 Modify | 0.69376 | 0.69376 | 0.69376 | 0.0 | 0.36 Other | | 0.0995 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.906175101575, Press = 0.412587067851747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -22755.579 -22755.579 -22917.178 -22917.178 312.62369 312.62369 60658.238 60658.238 1048.1931 1048.1931 93000 -22759.651 -22759.651 -22920.439 -22920.439 311.05507 311.05507 60663.002 60663.002 469.46889 469.46889 Loop time of 194.396 on 1 procs for 1000 steps with 4000 atoms Performance: 0.444 ns/day, 53.999 hours/ns, 5.144 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.43 | 193.43 | 193.43 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.08 Output | 0.00048236 | 0.00048236 | 0.00048236 | 0.0 | 0.00 Modify | 0.71032 | 0.71032 | 0.71032 | 0.0 | 0.37 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311940.0 ave 311940 max 311940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311940 Ave neighs/atom = 77.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.88889656791, Press = 0.914775954596517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -22759.651 -22759.651 -22920.439 -22920.439 311.05507 311.05507 60663.002 60663.002 469.46889 469.46889 94000 -22758.963 -22758.963 -22918.906 -22918.906 309.42125 309.42125 60644.949 60644.949 1378.974 1378.974 Loop time of 190.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.933 hours/ns, 5.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.63 | 189.63 | 189.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.08 Output | 0.00017975 | 0.00017975 | 0.00017975 | 0.0 | 0.00 Modify | 0.68712 | 0.68712 | 0.68712 | 0.0 | 0.36 Other | | 0.09923 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879446352074, Press = -0.03030089466946 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -22758.963 -22758.963 -22918.906 -22918.906 309.42125 309.42125 60644.949 60644.949 1378.974 1378.974 95000 -22756.658 -22756.658 -22920.036 -22920.036 316.06599 316.06599 60689.244 60689.244 -801.89588 -801.89588 Loop time of 190.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.956 hours/ns, 5.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.71 | 189.71 | 189.71 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14754 | 0.14754 | 0.14754 | 0.0 | 0.08 Output | 0.00017438 | 0.00017438 | 0.00017438 | 0.0 | 0.00 Modify | 0.68689 | 0.68689 | 0.68689 | 0.0 | 0.36 Other | | 0.0988 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311946.0 ave 311946 max 311946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311946 Ave neighs/atom = 77.986500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.881319160444, Press = 0.299808754975712 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -22756.658 -22756.658 -22920.036 -22920.036 316.06599 316.06599 60689.244 60689.244 -801.89588 -801.89588 96000 -22759.799 -22759.799 -22920.803 -22920.803 311.47278 311.47278 60623.901 60623.901 2186.2048 2186.2048 Loop time of 188.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.458 hours/ns, 5.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.93 | 187.93 | 187.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14668 | 0.14668 | 0.14668 | 0.0 | 0.08 Output | 0.00018227 | 0.00018227 | 0.00018227 | 0.0 | 0.00 Modify | 0.67848 | 0.67848 | 0.67848 | 0.0 | 0.36 Other | | 0.09834 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869761727771, Press = 0.749103075523717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -22759.799 -22759.799 -22920.803 -22920.803 311.47278 311.47278 60623.901 60623.901 2186.2048 2186.2048 97000 -22754.75 -22754.75 -22917.257 -22917.257 314.38033 314.38033 60650.449 60650.449 1464.8793 1464.8793 Loop time of 189.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.645 hours/ns, 5.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.6 | 188.6 | 188.6 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.08 Output | 0.00017919 | 0.00017919 | 0.00017919 | 0.0 | 0.00 Modify | 0.68209 | 0.68209 | 0.68209 | 0.0 | 0.36 Other | | 0.09799 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311990.0 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.997500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.863601911983, Press = -0.0498813290511442 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -22754.75 -22754.75 -22917.257 -22917.257 314.38033 314.38033 60650.449 60650.449 1464.8793 1464.8793 98000 -22763.145 -22763.145 -22923.477 -22923.477 310.17472 310.17472 60664.44 60664.44 -230.56593 -230.56593 Loop time of 192.773 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.548 hours/ns, 5.187 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.82 | 191.82 | 191.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.08 Output | 0.00017494 | 0.00017494 | 0.00017494 | 0.0 | 0.00 Modify | 0.70178 | 0.70178 | 0.70178 | 0.0 | 0.36 Other | | 0.09968 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311952.0 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850782183287, Press = 0.626451985130374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -22763.145 -22763.145 -22923.477 -22923.477 310.17472 310.17472 60664.44 60664.44 -230.56593 -230.56593 99000 -22760.724 -22760.724 -22922.796 -22922.796 313.53894 313.53894 60640.697 60640.697 1167.4507 1167.4507 Loop time of 190.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.871 hours/ns, 5.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.39 | 189.39 | 189.39 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.08 Output | 0.00024927 | 0.00024927 | 0.00024927 | 0.0 | 0.00 Modify | 0.69457 | 0.69457 | 0.69457 | 0.0 | 0.36 Other | | 0.09894 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311964.0 ave 311964 max 311964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311964 Ave neighs/atom = 77.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.855747647852, Press = 0.0679266946885929 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -22760.724 -22760.724 -22922.796 -22922.796 313.53894 313.53894 60640.697 60640.697 1167.4507 1167.4507 100000 -22758.192 -22758.192 -22919.087 -22919.087 311.26196 311.26196 60717.027 60717.027 -1988.0317 -1988.0317 Loop time of 191.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.451 ns/day, 53.240 hours/ns, 5.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.72 | 190.72 | 190.72 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.08 Output | 0.00017525 | 0.00017525 | 0.00017525 | 0.0 | 0.00 Modify | 0.69251 | 0.69251 | 0.69251 | 0.0 | 0.36 Other | | 0.09878 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.850029020258, Press = 0.582931991550745 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -22758.192 -22758.192 -22919.087 -22919.087 311.26196 311.26196 60717.027 60717.027 -1988.0317 -1988.0317 101000 -22760.192 -22760.192 -22923.561 -22923.561 316.04899 316.04899 60638.313 60638.313 1206.0877 1206.0877 Loop time of 192.044 on 1 procs for 1000 steps with 4000 atoms Performance: 0.450 ns/day, 53.346 hours/ns, 5.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.1 | 191.1 | 191.1 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14867 | 0.14867 | 0.14867 | 0.0 | 0.08 Output | 0.00017814 | 0.00017814 | 0.00017814 | 0.0 | 0.00 Modify | 0.69672 | 0.69672 | 0.69672 | 0.0 | 0.36 Other | | 0.09933 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.86429344488, Press = 0.313039997229024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -22760.192 -22760.192 -22923.561 -22923.561 316.04899 316.04899 60638.313 60638.313 1206.0877 1206.0877 102000 -22752.541 -22752.541 -22914.7 -22914.7 313.70724 313.70724 60744.606 60744.606 -2694.3132 -2694.3132 Loop time of 189.195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.554 hours/ns, 5.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.27 | 188.27 | 188.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14839 | 0.14839 | 0.14839 | 0.0 | 0.08 Output | 0.00018034 | 0.00018034 | 0.00018034 | 0.0 | 0.00 Modify | 0.68198 | 0.68198 | 0.68198 | 0.0 | 0.36 Other | | 0.09907 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311954.0 ave 311954 max 311954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311954 Ave neighs/atom = 77.988500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.866682050979, Press = -0.094753162109943 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -22752.541 -22752.541 -22914.7 -22914.7 313.70724 313.70724 60744.606 60744.606 -2694.3132 -2694.3132 103000 -22757.47 -22757.47 -22920.53 -22920.53 315.45106 315.45106 60665.766 60665.766 133.1427 133.1427 Loop time of 191.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.117 hours/ns, 5.230 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.28 | 190.28 | 190.28 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14798 | 0.14798 | 0.14798 | 0.0 | 0.08 Output | 0.00023455 | 0.00023455 | 0.00023455 | 0.0 | 0.00 Modify | 0.69078 | 0.69078 | 0.69078 | 0.0 | 0.36 Other | | 0.0991 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311950.0 ave 311950 max 311950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311950 Ave neighs/atom = 77.987500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.867517664065, Press = 0.66476796778033 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -22757.47 -22757.47 -22920.53 -22920.53 315.45106 315.45106 60665.766 60665.766 133.1427 133.1427 104000 -22755.188 -22755.188 -22918.496 -22918.496 315.92932 315.92932 60666.464 60666.464 543.74898 543.74898 Loop time of 190.749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.986 hours/ns, 5.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.81 | 189.81 | 189.81 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14826 | 0.14826 | 0.14826 | 0.0 | 0.08 Output | 0.00017652 | 0.00017652 | 0.00017652 | 0.0 | 0.00 Modify | 0.68925 | 0.68925 | 0.68925 | 0.0 | 0.36 Other | | 0.09955 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.884782636625, Press = 0.0734399960753071 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -22755.188 -22755.188 -22918.496 -22918.496 315.92932 315.92932 60666.464 60666.464 543.74898 543.74898 105000 -22758.808 -22758.808 -22917.36 -22917.36 306.72826 306.72826 60662.701 60662.701 709.12687 709.12687 Loop time of 190.237 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.844 hours/ns, 5.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.31 | 189.31 | 189.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14879 | 0.14879 | 0.14879 | 0.0 | 0.08 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.68441 | 0.68441 | 0.68441 | 0.0 | 0.36 Other | | 0.09825 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311952.0 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.891735065065, Press = 0.540882235949046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -22758.808 -22758.808 -22917.36 -22917.36 306.72826 306.72826 60662.701 60662.701 709.12687 709.12687 106000 -22750.29 -22750.29 -22912.73 -22912.73 314.2522 314.2522 60646.985 60646.985 2184.2901 2184.2901 Loop time of 189.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.625 hours/ns, 5.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.52 | 188.52 | 188.52 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1471 | 0.1471 | 0.1471 | 0.0 | 0.08 Output | 0.00017659 | 0.00017659 | 0.00017659 | 0.0 | 0.00 Modify | 0.681 | 0.681 | 0.681 | 0.0 | 0.36 Other | | 0.09903 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311952.0 ave 311952 max 311952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311952 Ave neighs/atom = 77.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.915061768316, Press = 0.171359564796078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -22750.29 -22750.29 -22912.73 -22912.73 314.2522 314.2522 60646.985 60646.985 2184.2901 2184.2901 107000 -22757.364 -22757.364 -22919.762 -22919.762 314.17029 314.17029 60684.591 60684.591 -489.46803 -489.46803 Loop time of 190.507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.918 hours/ns, 5.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.57 | 189.57 | 189.57 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14871 | 0.14871 | 0.14871 | 0.0 | 0.08 Output | 0.00017582 | 0.00017582 | 0.00017582 | 0.0 | 0.00 Modify | 0.68796 | 0.68796 | 0.68796 | 0.0 | 0.36 Other | | 0.09845 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311918.0 ave 311918 max 311918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311918 Ave neighs/atom = 77.979500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.918061539466, Press = 0.221858729414078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -22757.364 -22757.364 -22919.762 -22919.762 314.17029 314.17029 60684.591 60684.591 -489.46803 -489.46803 108000 -22753.739 -22753.739 -22917.97 -22917.97 317.71695 317.71695 60674.813 60674.813 233.77339 233.77339 Loop time of 189.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.758 hours/ns, 5.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.99 | 188.99 | 188.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.08 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.68742 | 0.68742 | 0.68742 | 0.0 | 0.36 Other | | 0.09836 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311958.0 ave 311958 max 311958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311958 Ave neighs/atom = 77.989500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.940054000916, Press = 0.399456807657444 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -22753.739 -22753.739 -22917.97 -22917.97 317.71695 317.71695 60674.813 60674.813 233.77339 233.77339 109000 -22759.536 -22759.536 -22919.535 -22919.535 309.52854 309.52854 60647.771 60647.771 1234.905 1234.905 Loop time of 189.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.622 hours/ns, 5.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.5 | 188.5 | 188.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.08 Output | 0.000176 | 0.000176 | 0.000176 | 0.0 | 0.00 Modify | 0.68587 | 0.68587 | 0.68587 | 0.0 | 0.36 Other | | 0.09878 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.945456531512, Press = 0.166830902534129 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -22759.536 -22759.536 -22919.535 -22919.535 309.52854 309.52854 60647.771 60647.771 1234.905 1234.905 110000 -22751.876 -22751.876 -22915.128 -22915.128 315.82208 315.82208 60707.673 60707.673 -888.73466 -888.73466 Loop time of 190.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.046 hours/ns, 5.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.03 | 190.03 | 190.03 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 0.08 Output | 0.00017618 | 0.00017618 | 0.00017618 | 0.0 | 0.00 Modify | 0.69037 | 0.69037 | 0.69037 | 0.0 | 0.36 Other | | 0.09939 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311960.0 ave 311960 max 311960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311960 Ave neighs/atom = 77.990000 Neighbor list builds = 0 Dangerous builds = 0 60675.1875475276 LAMMPS calculation completed