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 = 0.005 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_545073984441_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 196.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.440 ns/day, 54.526 hours/ns, 5.094 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 | 195.3 | 195.3 | 195.3 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.08 Output | 0.00022094 | 0.00022094 | 0.00022094 | 0.0 | 0.00 Modify | 0.72991 | 0.72991 | 0.72991 | 0.0 | 0.37 Other | | 0.1012 | | | 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 222.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.760 hours/ns, 4.498 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 | 221.27 | 221.27 | 221.27 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.07 Output | 0.00021806 | 0.00021806 | 0.00021806 | 0.0 | 0.00 Modify | 0.79651 | 0.79651 | 0.79651 | 0.0 | 0.36 Other | | 0.1062 | | | 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 218.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.802 hours/ns, 4.569 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.82 | 217.82 | 217.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16447 | 0.16447 | 0.16447 | 0.0 | 0.08 Output | 0.00021392 | 0.00021392 | 0.00021392 | 0.0 | 0.00 Modify | 0.79407 | 0.79407 | 0.79407 | 0.0 | 0.36 Other | | 0.1053 | | | 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 210.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.411 ns/day, 58.356 hours/ns, 4.760 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 | 209.08 | 209.08 | 209.08 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.08 Output | 0.00021399 | 0.00021399 | 0.00021399 | 0.0 | 0.00 Modify | 0.74221 | 0.74221 | 0.74221 | 0.0 | 0.35 Other | | 0.1012 | | | 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 221.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.626 hours/ns, 4.507 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.78 | 220.78 | 220.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.07 Output | 0.00030023 | 0.00030023 | 0.00030023 | 0.0 | 0.00 Modify | 0.80305 | 0.80305 | 0.80305 | 0.0 | 0.36 Other | | 0.1066 | | | 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 216.61 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.169 hours/ns, 4.617 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 | 215.54 | 215.54 | 215.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16394 | 0.16394 | 0.16394 | 0.0 | 0.08 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.79688 | 0.79688 | 0.79688 | 0.0 | 0.37 Other | | 0.1052 | | | 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 215.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.788 hours/ns, 4.646 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 | 214.19 | 214.19 | 214.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.07 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.78584 | 0.78584 | 0.78584 | 0.0 | 0.37 Other | | 0.1039 | | | 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 216.573 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.159 hours/ns, 4.617 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 | 215.5 | 215.5 | 215.5 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.08 Output | 0.00023552 | 0.00023552 | 0.00023552 | 0.0 | 0.00 Modify | 0.80417 | 0.80417 | 0.80417 | 0.0 | 0.37 Other | | 0.1048 | | | 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 223.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.145 hours/ns, 4.470 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 222.61 | 222.61 | 222.61 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16652 | 0.16652 | 0.16652 | 0.0 | 0.07 Output | 0.00017446 | 0.00017446 | 0.00017446 | 0.0 | 0.00 Modify | 0.836 | 0.836 | 0.836 | 0.0 | 0.37 Other | | 0.1083 | | | 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 219.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.901 hours/ns, 4.561 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 | 218.15 | 218.15 | 218.15 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16342 | 0.16342 | 0.16342 | 0.0 | 0.07 Output | 0.00017968 | 0.00017968 | 0.00017968 | 0.0 | 0.00 Modify | 0.81818 | 0.81818 | 0.81818 | 0.0 | 0.37 Other | | 0.1064 | | | 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 189.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.743 hours/ns, 5.267 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.97 | 188.97 | 188.97 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14558 | 0.14558 | 0.14558 | 0.0 | 0.08 Output | 0.00018002 | 0.00018002 | 0.00018002 | 0.0 | 0.00 Modify | 0.66543 | 0.66543 | 0.66543 | 0.0 | 0.35 Other | | 0.09278 | | | 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 208.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.854 hours/ns, 4.801 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 | 207.26 | 207.26 | 207.26 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15655 | 0.15655 | 0.15655 | 0.0 | 0.08 Output | 0.00018111 | 0.00018111 | 0.00018111 | 0.0 | 0.00 Modify | 0.75411 | 0.75411 | 0.75411 | 0.0 | 0.36 Other | | 0.1016 | | | 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 217.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.356 hours/ns, 4.602 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 | 216.2 | 216.2 | 216.2 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16498 | 0.16498 | 0.16498 | 0.0 | 0.08 Output | 0.00017354 | 0.00017354 | 0.00017354 | 0.0 | 0.00 Modify | 0.81366 | 0.81366 | 0.81366 | 0.0 | 0.37 Other | | 0.1064 | | | 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 217.503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.417 hours/ns, 4.598 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 | 216.43 | 216.43 | 216.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.07 Output | 0.00017808 | 0.00017808 | 0.00017808 | 0.0 | 0.00 Modify | 0.80633 | 0.80633 | 0.80633 | 0.0 | 0.37 Other | | 0.1064 | | | 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 6 60685.74 60685.74 151.29489 151.29489 Loop time of 218.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.601 hours/ns, 4.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.08 | 217.08 | 217.08 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16748 | 0.16748 | 0.16748 | 0.0 | 0.08 Output | 0.00044354 | 0.00044354 | 0.00044354 | 0.0 | 0.00 Modify | 0.81491 | 0.81491 | 0.81491 | 0.0 | 0.37 Other | | 0.103 | | | 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 = 312.887128344259, Press = 2.49739366331449 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 -22753.461 -22753.461 -22915.001 -22915.001 312.51115 312.51115 60685.74 60685.74 151.29489 151.29489 16000 -22756.839 -22756.839 -22916.813 -22916.813 309.47983 309.47983 60665.605 60665.605 758.71883 758.71883 Loop time of 217.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.481 hours/ns, 4.593 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 | 216.65 | 216.65 | 216.65 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.08 Output | 0.0001802 | 0.0001802 | 0.0001802 | 0.0 | 0.00 Modify | 0.81553 | 0.81553 | 0.81553 | 0.0 | 0.37 Other | | 0.1045 | | | 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 = 313.045730068975, Press = 2.69148471342926 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 -22756.839 -22756.839 -22916.813 -22916.813 309.47983 309.47983 60665.605 60665.605 758.71883 758.71883 17000 -22760.212 -22760.212 -22919.58 -22919.58 308.30753 308.30753 60648.111 60648.111 1152.5014 1152.5014 Loop time of 218.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.562 hours/ns, 4.587 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 | 216.93 | 216.93 | 216.93 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16774 | 0.16774 | 0.16774 | 0.0 | 0.08 Output | 0.00028118 | 0.00028118 | 0.00028118 | 0.0 | 0.00 Modify | 0.81878 | 0.81878 | 0.81878 | 0.0 | 0.38 Other | | 0.1044 | | | 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 = 312.927979870264, Press = 4.33471689871723 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 -22760.212 -22760.212 -22919.58 -22919.58 308.30753 308.30753 60648.111 60648.111 1152.5014 1152.5014 18000 -22756.336 -22756.336 -22917.07 -22917.07 310.95063 310.95063 60650.273 60650.273 1450.4467 1450.4467 Loop time of 221.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.447 hours/ns, 4.521 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 | 220.11 | 220.11 | 220.11 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16807 | 0.16807 | 0.16807 | 0.0 | 0.08 Output | 0.00018783 | 0.00018783 | 0.00018783 | 0.0 | 0.00 Modify | 0.82333 | 0.82333 | 0.82333 | 0.0 | 0.37 Other | | 0.1045 | | | 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 = 312.918891390452, Press = 0.995081409343263 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 -22756.336 -22756.336 -22917.07 -22917.07 310.95063 310.95063 60650.273 60650.273 1450.4467 1450.4467 19000 -22758.597 -22758.597 -22920.209 -22920.209 312.64911 312.64911 60747.275 60747.275 -3430.9521 -3430.9521 Loop time of 216.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.107 hours/ns, 4.621 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 | 215.3 | 215.3 | 215.3 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16725 | 0.16725 | 0.16725 | 0.0 | 0.08 Output | 0.00023216 | 0.00023216 | 0.00023216 | 0.0 | 0.00 Modify | 0.81647 | 0.81647 | 0.81647 | 0.0 | 0.38 Other | | 0.1032 | | | 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: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.95014308637, Press = 2.74130246445988 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 -22758.597 -22758.597 -22920.209 -22920.209 312.64911 312.64911 60747.275 60747.275 -3430.9521 -3430.9521 20000 -22765.302 -22765.302 -22923.638 -22923.638 306.31317 306.31317 60626.271 60626.271 1745.7417 1745.7417 Loop time of 204.191 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.720 hours/ns, 4.897 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 | 203.18 | 203.18 | 203.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15939 | 0.15939 | 0.15939 | 0.0 | 0.08 Output | 0.00017946 | 0.00017946 | 0.00017946 | 0.0 | 0.00 Modify | 0.75058 | 0.75058 | 0.75058 | 0.0 | 0.37 Other | | 0.09844 | | | 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: 311936.0 ave 311936 max 311936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311936 Ave neighs/atom = 77.984000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.782117726039, Press = 1.75780060313051 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 -22765.302 -22765.302 -22923.638 -22923.638 306.31317 306.31317 60626.271 60626.271 1745.7417 1745.7417 21000 -22756.405 -22756.405 -22919.553 -22919.553 315.62012 315.62012 60634.617 60634.617 1890.3994 1890.3994 Loop time of 209.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.413 ns/day, 58.167 hours/ns, 4.776 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 | 208.37 | 208.37 | 208.37 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.08 Output | 0.00023363 | 0.00023363 | 0.00023363 | 0.0 | 0.00 Modify | 0.77154 | 0.77154 | 0.77154 | 0.0 | 0.37 Other | | 0.1003 | | | 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 = 312.763814600103, Press = 3.25666046862445 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 -22756.405 -22756.405 -22919.553 -22919.553 315.62012 315.62012 60634.617 60634.617 1890.3994 1890.3994 22000 -22756.523 -22756.523 -22918.277 -22918.277 312.92349 312.92349 60630.193 60630.193 2317.3939 2317.3939 Loop time of 219.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.934 hours/ns, 4.559 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 | 218.27 | 218.27 | 218.27 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16827 | 0.16827 | 0.16827 | 0.0 | 0.08 Output | 0.00018023 | 0.00018023 | 0.00018023 | 0.0 | 0.00 Modify | 0.82071 | 0.82071 | 0.82071 | 0.0 | 0.37 Other | | 0.1043 | | | 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 = 312.729325421255, Press = 2.549274318963 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 -22756.523 -22756.523 -22918.277 -22918.277 312.92349 312.92349 60630.193 60630.193 2317.3939 2317.3939 23000 -22756.214 -22756.214 -22918.13 -22918.13 313.2362 313.2362 60694.378 60694.378 -670.48971 -670.48971 Loop time of 220.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.240 hours/ns, 4.536 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.36 | 219.36 | 219.36 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.08 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.82926 | 0.82926 | 0.82926 | 0.0 | 0.38 Other | | 0.1055 | | | 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 = 312.687241967912, Press = 1.341316743868 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 -22756.214 -22756.214 -22918.13 -22918.13 313.2362 313.2362 60694.378 60694.378 -670.48971 -670.48971 24000 -22757.579 -22757.579 -22919.431 -22919.431 313.1153 313.1153 60711.641 60711.641 -1750.5961 -1750.5961 Loop time of 220.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.326 hours/ns, 4.530 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.68 | 219.68 | 219.68 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16744 | 0.16744 | 0.16744 | 0.0 | 0.08 Output | 0.00021345 | 0.00021345 | 0.00021345 | 0.0 | 0.00 Modify | 0.82581 | 0.82581 | 0.82581 | 0.0 | 0.37 Other | | 0.1053 | | | 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 = 312.701443701924, Press = 0.561838815131803 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 -22757.579 -22757.579 -22919.431 -22919.431 313.1153 313.1153 60711.641 60711.641 -1750.5961 -1750.5961 25000 -22756.686 -22756.686 -22917.118 -22917.118 310.36619 310.36619 60632.683 60632.683 2287.3868 2287.3868 Loop time of 215.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.789 hours/ns, 4.646 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 | 214.18 | 214.18 | 214.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.08 Output | 0.00021831 | 0.00021831 | 0.00021831 | 0.0 | 0.00 Modify | 0.79553 | 0.79553 | 0.79553 | 0.0 | 0.37 Other | | 0.1027 | | | 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 = 312.818495961238, Press = 2.18539195112391 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 -22756.686 -22756.686 -22917.118 -22917.118 310.36619 310.36619 60632.683 60632.683 2287.3868 2287.3868 26000 -22754.426 -22754.426 -22918.576 -22918.576 317.55962 317.55962 60692.828 60692.828 -564.72642 -564.72642 Loop time of 221.083 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.412 hours/ns, 4.523 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.98 | 219.98 | 219.98 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16709 | 0.16709 | 0.16709 | 0.0 | 0.08 Output | 0.00023308 | 0.00023308 | 0.00023308 | 0.0 | 0.00 Modify | 0.82716 | 0.82716 | 0.82716 | 0.0 | 0.37 Other | | 0.104 | | | 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 216.74 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.206 hours/ns, 4.614 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 | 215.67 | 215.67 | 215.67 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.08 Output | 0.00026944 | 0.00026944 | 0.00026944 | 0.0 | 0.00 Modify | 0.80379 | 0.80379 | 0.80379 | 0.0 | 0.37 Other | | 0.1019 | | | 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 220.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.334 hours/ns, 4.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.71 | 219.71 | 219.71 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16602 | 0.16602 | 0.16602 | 0.0 | 0.08 Output | 0.00017743 | 0.00017743 | 0.00017743 | 0.0 | 0.00 Modify | 0.82371 | 0.82371 | 0.82371 | 0.0 | 0.37 Other | | 0.1045 | | | 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 221.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.647 hours/ns, 4.506 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.82 | 220.82 | 220.82 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.08 Output | 0.00023232 | 0.00023232 | 0.00023232 | 0.0 | 0.00 Modify | 0.83865 | 0.83865 | 0.83865 | 0.0 | 0.38 Other | | 0.1055 | | | 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 212.619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.061 hours/ns, 4.703 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 | 211.57 | 211.57 | 211.57 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16397 | 0.16397 | 0.16397 | 0.0 | 0.08 Output | 0.00017274 | 0.00017274 | 0.00017274 | 0.0 | 0.00 Modify | 0.78339 | 0.78339 | 0.78339 | 0.0 | 0.37 Other | | 0.1019 | | | 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 215.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.996 hours/ns, 4.630 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 | 214.92 | 214.92 | 214.92 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16475 | 0.16475 | 0.16475 | 0.0 | 0.08 Output | 0.00017514 | 0.00017514 | 0.00017514 | 0.0 | 0.00 Modify | 0.79711 | 0.79711 | 0.79711 | 0.0 | 0.37 Other | | 0.1037 | | | 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 222.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.676 hours/ns, 4.504 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.93 | 220.93 | 220.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16809 | 0.16809 | 0.16809 | 0.0 | 0.08 Output | 0.00017652 | 0.00017652 | 0.00017652 | 0.0 | 0.00 Modify | 0.82494 | 0.82494 | 0.82494 | 0.0 | 0.37 Other | | 0.1055 | | | 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 213.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.172 hours/ns, 4.694 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.96 | 211.96 | 211.96 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16413 | 0.16413 | 0.16413 | 0.0 | 0.08 Output | 0.00017846 | 0.00017846 | 0.00017846 | 0.0 | 0.00 Modify | 0.78915 | 0.78915 | 0.78915 | 0.0 | 0.37 Other | | 0.1027 | | | 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 197.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.437 ns/day, 54.887 hours/ns, 5.061 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 | 196.62 | 196.62 | 196.62 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15441 | 0.15441 | 0.15441 | 0.0 | 0.08 Output | 0.00017713 | 0.00017713 | 0.00017713 | 0.0 | 0.00 Modify | 0.71422 | 0.71422 | 0.71422 | 0.0 | 0.36 Other | | 0.09823 | | | 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 187.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.078 hours/ns, 5.334 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.57 | 186.57 | 186.57 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14977 | 0.14977 | 0.14977 | 0.0 | 0.08 Output | 0.00017854 | 0.00017854 | 0.00017854 | 0.0 | 0.00 Modify | 0.66336 | 0.66336 | 0.66336 | 0.0 | 0.35 Other | | 0.09396 | | | 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 213.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.250 hours/ns, 4.688 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 | 212.24 | 212.24 | 212.24 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.08 Output | 0.00017529 | 0.00017529 | 0.00017529 | 0.0 | 0.00 Modify | 0.79024 | 0.79024 | 0.79024 | 0.0 | 0.37 Other | | 0.1018 | | | 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 220.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.256 hours/ns, 4.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.42 | 219.42 | 219.42 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16947 | 0.16947 | 0.16947 | 0.0 | 0.08 Output | 0.00017873 | 0.00017873 | 0.00017873 | 0.0 | 0.00 Modify | 0.83049 | 0.83049 | 0.83049 | 0.0 | 0.38 Other | | 0.104 | | | 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 216.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.068 hours/ns, 4.624 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 | 215.17 | 215.17 | 215.17 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16536 | 0.16536 | 0.16536 | 0.0 | 0.08 Output | 0.00023787 | 0.00023787 | 0.00023787 | 0.0 | 0.00 Modify | 0.80378 | 0.80378 | 0.80378 | 0.0 | 0.37 Other | | 0.1029 | | | 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 211.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.687 hours/ns, 4.733 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.23 | 210.23 | 210.23 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.08 Output | 0.00018003 | 0.00018003 | 0.00018003 | 0.0 | 0.00 Modify | 0.77834 | 0.77834 | 0.77834 | 0.0 | 0.37 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: 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 220.768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.325 hours/ns, 4.530 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.66 | 219.66 | 219.66 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16926 | 0.16926 | 0.16926 | 0.0 | 0.08 Output | 0.00018061 | 0.00018061 | 0.00018061 | 0.0 | 0.00 Modify | 0.8319 | 0.8319 | 0.8319 | 0.0 | 0.38 Other | | 0.1056 | | | 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 221.359 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.489 hours/ns, 4.518 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.26 | 220.26 | 220.26 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 0.08 Output | 0.00048465 | 0.00048465 | 0.00048465 | 0.0 | 0.00 Modify | 0.8243 | 0.8243 | 0.8243 | 0.0 | 0.37 Other | | 0.1048 | | | 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 222.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.701 hours/ns, 4.502 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 | 221.02 | 221.02 | 221.02 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16903 | 0.16903 | 0.16903 | 0.0 | 0.08 Output | 0.00018277 | 0.00018277 | 0.00018277 | 0.0 | 0.00 Modify | 0.83137 | 0.83137 | 0.83137 | 0.0 | 0.37 Other | | 0.1048 | | | 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 221.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.433 hours/ns, 4.522 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.05 | 220.05 | 220.05 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16869 | 0.16869 | 0.16869 | 0.0 | 0.08 Output | 0.00018026 | 0.00018026 | 0.00018026 | 0.0 | 0.00 Modify | 0.83393 | 0.83393 | 0.83393 | 0.0 | 0.38 Other | | 0.105 | | | 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 220.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.374 hours/ns, 4.526 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 | 219.84 | 219.84 | 219.84 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16858 | 0.16858 | 0.16858 | 0.0 | 0.08 Output | 0.00022856 | 0.00022856 | 0.00022856 | 0.0 | 0.00 Modify | 0.83205 | 0.83205 | 0.83205 | 0.0 | 0.38 Other | | 0.1048 | | | 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 198.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.058 hours/ns, 5.045 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 | 197.24 | 197.24 | 197.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15534 | 0.15534 | 0.15534 | 0.0 | 0.08 Output | 0.00023016 | 0.00023016 | 0.00023016 | 0.0 | 0.00 Modify | 0.71416 | 0.71416 | 0.71416 | 0.0 | 0.36 Other | | 0.0956 | | | 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 212.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.046 hours/ns, 4.704 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 | 211.52 | 211.52 | 211.52 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16344 | 0.16344 | 0.16344 | 0.0 | 0.08 Output | 0.00017869 | 0.00017869 | 0.00017869 | 0.0 | 0.00 Modify | 0.78579 | 0.78579 | 0.78579 | 0.0 | 0.37 Other | | 0.1025 | | | 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 205.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.129 hours/ns, 4.862 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 | 204.65 | 204.65 | 204.65 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16189 | 0.16189 | 0.16189 | 0.0 | 0.08 Output | 0.00018064 | 0.00018064 | 0.00018064 | 0.0 | 0.00 Modify | 0.75489 | 0.75489 | 0.75489 | 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: 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 204.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.672 hours/ns, 4.902 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 | 203.01 | 203.01 | 203.01 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.08 Output | 0.00023328 | 0.00023328 | 0.00023328 | 0.0 | 0.00 Modify | 0.74631 | 0.74631 | 0.74631 | 0.0 | 0.37 Other | | 0.09956 | | | 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 192.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.551 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 | 191.85 | 191.85 | 191.85 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15185 | 0.15185 | 0.15185 | 0.0 | 0.08 Output | 0.00018053 | 0.00018053 | 0.00018053 | 0.0 | 0.00 Modify | 0.6873 | 0.6873 | 0.6873 | 0.0 | 0.36 Other | | 0.09639 | | | 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 221.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.441 hours/ns, 4.521 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 | 220.08 | 220.08 | 220.08 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16968 | 0.16968 | 0.16968 | 0.0 | 0.08 Output | 0.00017871 | 0.00017871 | 0.00017871 | 0.0 | 0.00 Modify | 0.83289 | 0.83289 | 0.83289 | 0.0 | 0.38 Other | | 0.1057 | | | 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 220.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.184 hours/ns, 4.540 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 | 219.16 | 219.16 | 219.16 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16916 | 0.16916 | 0.16916 | 0.0 | 0.08 Output | 0.00018099 | 0.00018099 | 0.00018099 | 0.0 | 0.00 Modify | 0.8277 | 0.8277 | 0.8277 | 0.0 | 0.38 Other | | 0.1047 | | | 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 213.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.235 hours/ns, 4.689 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.19 | 212.19 | 212.19 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16479 | 0.16479 | 0.16479 | 0.0 | 0.08 Output | 0.00021784 | 0.00021784 | 0.00021784 | 0.0 | 0.00 Modify | 0.78965 | 0.78965 | 0.78965 | 0.0 | 0.37 Other | | 0.1021 | | | 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 214.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.705 hours/ns, 4.653 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 | 213.87 | 213.87 | 213.87 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16519 | 0.16519 | 0.16519 | 0.0 | 0.08 Output | 0.0001775 | 0.0001775 | 0.0001775 | 0.0 | 0.00 Modify | 0.79958 | 0.79958 | 0.79958 | 0.0 | 0.37 Other | | 0.1018 | | | 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 211.142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.409 ns/day, 58.650 hours/ns, 4.736 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 | 210.09 | 210.09 | 210.09 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16552 | 0.16552 | 0.16552 | 0.0 | 0.08 Output | 0.00017818 | 0.00017818 | 0.00017818 | 0.0 | 0.00 Modify | 0.78586 | 0.78586 | 0.78586 | 0.0 | 0.37 Other | | 0.1008 | | | 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 192.275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.410 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 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15098 | 0.15098 | 0.15098 | 0.0 | 0.08 Output | 0.00017679 | 0.00017679 | 0.00017679 | 0.0 | 0.00 Modify | 0.68371 | 0.68371 | 0.68371 | 0.0 | 0.36 Other | | 0.09544 | | | 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 193.263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.684 hours/ns, 5.174 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 | 192.33 | 192.33 | 192.33 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14849 | 0.14849 | 0.14849 | 0.0 | 0.08 Output | 0.00022021 | 0.00022021 | 0.00022021 | 0.0 | 0.00 Modify | 0.68871 | 0.68871 | 0.68871 | 0.0 | 0.36 Other | | 0.09477 | | | 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 203.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.429 hours/ns, 4.923 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 | 202.16 | 202.16 | 202.16 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.08 Output | 0.00018094 | 0.00018094 | 0.00018094 | 0.0 | 0.00 Modify | 0.7338 | 0.7338 | 0.7338 | 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: 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 187.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.142 hours/ns, 5.327 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 | 186.81 | 186.81 | 186.81 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14614 | 0.14614 | 0.14614 | 0.0 | 0.08 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.66302 | 0.66302 | 0.66302 | 0.0 | 0.35 Other | | 0.09286 | | | 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 193.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.823 hours/ns, 5.161 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 | 192.83 | 192.83 | 192.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.08 Output | 0.00017616 | 0.00017616 | 0.00017616 | 0.0 | 0.00 Modify | 0.69335 | 0.69335 | 0.69335 | 0.0 | 0.36 Other | | 0.09517 | | | 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 203.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.424 ns/day, 56.658 hours/ns, 4.903 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 | 202.97 | 202.97 | 202.97 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15394 | 0.15394 | 0.15394 | 0.0 | 0.08 Output | 0.00017727 | 0.00017727 | 0.00017727 | 0.0 | 0.00 Modify | 0.74183 | 0.74183 | 0.74183 | 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: 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 213.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.284 hours/ns, 4.686 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 | 212.37 | 212.37 | 212.37 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1603 | 0.1603 | 0.1603 | 0.0 | 0.08 Output | 0.00024892 | 0.00024892 | 0.00024892 | 0.0 | 0.00 Modify | 0.79165 | 0.79165 | 0.79165 | 0.0 | 0.37 Other | | 0.1031 | | | 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 220.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.164 hours/ns, 4.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.09 | 219.09 | 219.09 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16621 | 0.16621 | 0.16621 | 0.0 | 0.08 Output | 0.00017638 | 0.00017638 | 0.00017638 | 0.0 | 0.00 Modify | 0.82811 | 0.82811 | 0.82811 | 0.0 | 0.38 Other | | 0.1054 | | | 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 210.941 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.595 hours/ns, 4.741 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 | 209.9 | 209.9 | 209.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.08 Output | 0.00017551 | 0.00017551 | 0.00017551 | 0.0 | 0.00 Modify | 0.77355 | 0.77355 | 0.77355 | 0.0 | 0.37 Other | | 0.1028 | | | 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 211.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.774 hours/ns, 4.726 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 | 210.54 | 210.54 | 210.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1605 | 0.1605 | 0.1605 | 0.0 | 0.08 Output | 0.00022576 | 0.00022576 | 0.00022576 | 0.0 | 0.00 Modify | 0.78204 | 0.78204 | 0.78204 | 0.0 | 0.37 Other | | 0.1039 | | | 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 216.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 60.050 hours/ns, 4.626 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 | 215.11 | 215.11 | 215.11 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1635 | 0.1635 | 0.1635 | 0.0 | 0.08 Output | 0.00022508 | 0.00022508 | 0.00022508 | 0.0 | 0.00 Modify | 0.80312 | 0.80312 | 0.80312 | 0.0 | 0.37 Other | | 0.1042 | | | 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 221.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.399 hours/ns, 4.524 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 | 219.93 | 219.93 | 219.93 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16667 | 0.16667 | 0.16667 | 0.0 | 0.08 Output | 0.00022942 | 0.00022942 | 0.00022942 | 0.0 | 0.00 Modify | 0.83217 | 0.83217 | 0.83217 | 0.0 | 0.38 Other | | 0.1055 | | | 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 220.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.313 hours/ns, 4.530 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 | 219.63 | 219.63 | 219.63 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16521 | 0.16521 | 0.16521 | 0.0 | 0.07 Output | 0.00059016 | 0.00059016 | 0.00059016 | 0.0 | 0.00 Modify | 0.82836 | 0.82836 | 0.82836 | 0.0 | 0.38 Other | | 0.1055 | | | 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 222.27 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.742 hours/ns, 4.499 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.15 | 221.15 | 221.15 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16655 | 0.16655 | 0.16655 | 0.0 | 0.07 Output | 0.00022689 | 0.00022689 | 0.00022689 | 0.0 | 0.00 Modify | 0.84163 | 0.84163 | 0.84163 | 0.0 | 0.38 Other | | 0.1064 | | | 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 213.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.405 ns/day, 59.230 hours/ns, 4.690 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 | 212.17 | 212.17 | 212.17 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16152 | 0.16152 | 0.16152 | 0.0 | 0.08 Output | 0.00017714 | 0.00017714 | 0.00017714 | 0.0 | 0.00 Modify | 0.78997 | 0.78997 | 0.78997 | 0.0 | 0.37 Other | | 0.1028 | | | 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 205.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.151 hours/ns, 4.860 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 | 204.74 | 204.74 | 204.74 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.08 Output | 0.0001788 | 0.0001788 | 0.0001788 | 0.0 | 0.00 Modify | 0.75023 | 0.75023 | 0.75023 | 0.0 | 0.36 Other | | 0.1011 | | | 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 199.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.412 hours/ns, 5.013 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 | 198.51 | 198.51 | 198.51 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.08 Output | 0.00017672 | 0.00017672 | 0.00017672 | 0.0 | 0.00 Modify | 0.72288 | 0.72288 | 0.72288 | 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: 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 221.382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.495 hours/ns, 4.517 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.28 | 220.28 | 220.28 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16648 | 0.16648 | 0.16648 | 0.0 | 0.08 Output | 0.00017582 | 0.00017582 | 0.00017582 | 0.0 | 0.00 Modify | 0.83507 | 0.83507 | 0.83507 | 0.0 | 0.38 Other | | 0.1053 | | | 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 194.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.445 ns/day, 53.906 hours/ns, 5.153 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 | 193.12 | 193.12 | 193.12 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.08 Output | 0.00022359 | 0.00022359 | 0.00022359 | 0.0 | 0.00 Modify | 0.69206 | 0.69206 | 0.69206 | 0.0 | 0.36 Other | | 0.09628 | | | 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 201.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.101 hours/ns, 4.951 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 | 200.97 | 200.97 | 200.97 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1542 | 0.1542 | 0.1542 | 0.0 | 0.08 Output | 0.00017773 | 0.00017773 | 0.00017773 | 0.0 | 0.00 Modify | 0.73631 | 0.73631 | 0.73631 | 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: 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 205.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.420 ns/day, 57.085 hours/ns, 4.866 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.5 | 204.5 | 204.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15636 | 0.15636 | 0.15636 | 0.0 | 0.08 Output | 0.00022187 | 0.00022187 | 0.00022187 | 0.0 | 0.00 Modify | 0.75199 | 0.75199 | 0.75199 | 0.0 | 0.37 Other | | 0.101 | | | 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 220.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.233 hours/ns, 4.536 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 | 219.34 | 219.34 | 219.34 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.07 Output | 0.0002835 | 0.0002835 | 0.0002835 | 0.0 | 0.00 Modify | 0.82737 | 0.82737 | 0.82737 | 0.0 | 0.38 Other | | 0.1066 | | | 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 222.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.697 hours/ns, 4.502 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221 | 221 | 221 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16701 | 0.16701 | 0.16701 | 0.0 | 0.08 Output | 0.00024759 | 0.00024759 | 0.00024759 | 0.0 | 0.00 Modify | 0.83645 | 0.83645 | 0.83645 | 0.0 | 0.38 Other | | 0.1064 | | | 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 201.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.858 hours/ns, 4.973 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 | 200.11 | 200.11 | 200.11 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15409 | 0.15409 | 0.15409 | 0.0 | 0.08 Output | 0.00022701 | 0.00022701 | 0.00022701 | 0.0 | 0.00 Modify | 0.72836 | 0.72836 | 0.72836 | 0.0 | 0.36 Other | | 0.09886 | | | 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 215.951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.400 ns/day, 59.986 hours/ns, 4.631 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 | 214.88 | 214.88 | 214.88 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.08 Output | 0.00017766 | 0.00017766 | 0.00017766 | 0.0 | 0.00 Modify | 0.80886 | 0.80886 | 0.80886 | 0.0 | 0.37 Other | | 0.1042 | | | 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 191.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.452 ns/day, 53.119 hours/ns, 5.229 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 | 190.3 | 190.3 | 190.3 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.08 Output | 0.00017975 | 0.00017975 | 0.00017975 | 0.0 | 0.00 Modify | 0.68082 | 0.68082 | 0.68082 | 0.0 | 0.36 Other | | 0.09472 | | | 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 188.288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.459 ns/day, 52.302 hours/ns, 5.311 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 | 187.38 | 187.38 | 187.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14713 | 0.14713 | 0.14713 | 0.0 | 0.08 Output | 0.00017856 | 0.00017856 | 0.00017856 | 0.0 | 0.00 Modify | 0.66736 | 0.66736 | 0.66736 | 0.0 | 0.35 Other | | 0.09371 | | | 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 187.959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.211 hours/ns, 5.320 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 | 187.05 | 187.05 | 187.05 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14739 | 0.14739 | 0.14739 | 0.0 | 0.08 Output | 0.00021847 | 0.00021847 | 0.00021847 | 0.0 | 0.00 Modify | 0.66572 | 0.66572 | 0.66572 | 0.0 | 0.35 Other | | 0.0942 | | | 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 214.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.458 hours/ns, 4.672 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 | 212.99 | 212.99 | 212.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16232 | 0.16232 | 0.16232 | 0.0 | 0.08 Output | 0.00017662 | 0.00017662 | 0.00017662 | 0.0 | 0.00 Modify | 0.79287 | 0.79287 | 0.79287 | 0.0 | 0.37 Other | | 0.1039 | | | 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 201.711 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.031 hours/ns, 4.958 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 | 200.73 | 200.73 | 200.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.08 Output | 0.0001775 | 0.0001775 | 0.0001775 | 0.0 | 0.00 Modify | 0.72823 | 0.72823 | 0.72823 | 0.0 | 0.36 Other | | 0.09912 | | | 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 188.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.369 hours/ns, 5.304 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 | 187.62 | 187.62 | 187.62 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.08 Output | 0.00017856 | 0.00017856 | 0.00017856 | 0.0 | 0.00 Modify | 0.66644 | 0.66644 | 0.66644 | 0.0 | 0.35 Other | | 0.09456 | | | 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 189.212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.559 hours/ns, 5.285 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 | 188.3 | 188.3 | 188.3 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14764 | 0.14764 | 0.14764 | 0.0 | 0.08 Output | 0.0001779 | 0.0001779 | 0.0001779 | 0.0 | 0.00 Modify | 0.66893 | 0.66893 | 0.66893 | 0.0 | 0.35 Other | | 0.09361 | | | 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 188.739 on 1 procs for 1000 steps with 4000 atoms Performance: 0.458 ns/day, 52.427 hours/ns, 5.298 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 | 187.83 | 187.83 | 187.83 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.08 Output | 0.00021673 | 0.00021673 | 0.00021673 | 0.0 | 0.00 Modify | 0.66542 | 0.66542 | 0.66542 | 0.0 | 0.35 Other | | 0.09444 | | | 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 211.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.844 hours/ns, 4.721 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.79 | 210.79 | 210.79 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15936 | 0.15936 | 0.15936 | 0.0 | 0.08 Output | 0.00026803 | 0.00026803 | 0.00026803 | 0.0 | 0.00 Modify | 0.78873 | 0.78873 | 0.78873 | 0.0 | 0.37 Other | | 0.1037 | | | 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 221.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.621 hours/ns, 4.508 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.73 | 220.73 | 220.73 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16463 | 0.16463 | 0.16463 | 0.0 | 0.07 Output | 0.0001864 | 0.0001864 | 0.0001864 | 0.0 | 0.00 Modify | 0.83188 | 0.83188 | 0.83188 | 0.0 | 0.37 Other | | 0.1058 | | | 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 218.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.603 hours/ns, 4.584 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 217.09 | 217.09 | 217.09 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16241 | 0.16241 | 0.16241 | 0.0 | 0.07 Output | 0.00017772 | 0.00017772 | 0.00017772 | 0.0 | 0.00 Modify | 0.81112 | 0.81112 | 0.81112 | 0.0 | 0.37 Other | | 0.1055 | | | 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 207.471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.631 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 | 206.45 | 206.45 | 206.45 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1561 | 0.1561 | 0.1561 | 0.0 | 0.08 Output | 0.00023121 | 0.00023121 | 0.00023121 | 0.0 | 0.00 Modify | 0.76099 | 0.76099 | 0.76099 | 0.0 | 0.37 Other | | 0.1014 | | | 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 215.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.782 hours/ns, 4.647 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 | 214.15 | 214.15 | 214.15 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.08 Output | 0.00028097 | 0.00028097 | 0.00028097 | 0.0 | 0.00 Modify | 0.79854 | 0.79854 | 0.79854 | 0.0 | 0.37 Other | | 0.1032 | | | 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 222.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.789 hours/ns, 4.496 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.33 | 221.33 | 221.33 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.07 Output | 0.00048453 | 0.00048453 | 0.00048453 | 0.0 | 0.00 Modify | 0.83822 | 0.83822 | 0.83822 | 0.0 | 0.38 Other | | 0.1061 | | | 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 207.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.731 hours/ns, 4.812 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.81 | 206.81 | 206.81 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.08 Output | 0.00017845 | 0.00017845 | 0.00017845 | 0.0 | 0.00 Modify | 0.76319 | 0.76319 | 0.76319 | 0.0 | 0.37 Other | | 0.1014 | | | 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 220.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.293 hours/ns, 4.532 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.55 | 219.55 | 219.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.08 Output | 0.00017421 | 0.00017421 | 0.00017421 | 0.0 | 0.00 Modify | 0.8347 | 0.8347 | 0.8347 | 0.0 | 0.38 Other | | 0.1062 | | | 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 203.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.463 hours/ns, 4.920 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 | 202.27 | 202.27 | 202.27 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15536 | 0.15536 | 0.15536 | 0.0 | 0.08 Output | 0.00023994 | 0.00023994 | 0.00023994 | 0.0 | 0.00 Modify | 0.74372 | 0.74372 | 0.74372 | 0.0 | 0.37 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: 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 193.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.784 hours/ns, 5.165 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 | 192.68 | 192.68 | 192.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.08 Output | 0.00027126 | 0.00027126 | 0.00027126 | 0.0 | 0.00 Modify | 0.69472 | 0.69472 | 0.69472 | 0.0 | 0.36 Other | | 0.09659 | | | 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 187.334 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.037 hours/ns, 5.338 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 | 186.43 | 186.43 | 186.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14563 | 0.14563 | 0.14563 | 0.0 | 0.08 Output | 0.00022876 | 0.00022876 | 0.00022876 | 0.0 | 0.00 Modify | 0.66619 | 0.66619 | 0.66619 | 0.0 | 0.36 Other | | 0.09662 | | | 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 186.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.855 hours/ns, 5.357 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 | 185.77 | 185.77 | 185.77 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 0.08 Output | 0.00022561 | 0.00022561 | 0.00022561 | 0.0 | 0.00 Modify | 0.66391 | 0.66391 | 0.66391 | 0.0 | 0.36 Other | | 0.09714 | | | 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 186.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.877 hours/ns, 5.355 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 | 185.85 | 185.85 | 185.85 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1427 | 0.1427 | 0.1427 | 0.0 | 0.08 Output | 0.00022671 | 0.00022671 | 0.00022671 | 0.0 | 0.00 Modify | 0.66377 | 0.66377 | 0.66377 | 0.0 | 0.36 Other | | 0.09721 | | | 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 186.679 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.855 hours/ns, 5.357 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 | 185.78 | 185.78 | 185.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1427 | 0.1427 | 0.1427 | 0.0 | 0.08 Output | 0.00017654 | 0.00017654 | 0.00017654 | 0.0 | 0.00 Modify | 0.66024 | 0.66024 | 0.66024 | 0.0 | 0.35 Other | | 0.09638 | | | 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 186.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.817 hours/ns, 5.361 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 | 185.64 | 185.64 | 185.64 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 0.08 Output | 0.000178 | 0.000178 | 0.000178 | 0.0 | 0.00 Modify | 0.65959 | 0.65959 | 0.65959 | 0.0 | 0.35 Other | | 0.09729 | | | 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 186.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.463 ns/day, 51.853 hours/ns, 5.357 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 | 185.77 | 185.77 | 185.77 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1435 | 0.1435 | 0.1435 | 0.0 | 0.08 Output | 0.00022377 | 0.00022377 | 0.00022377 | 0.0 | 0.00 Modify | 0.65944 | 0.65944 | 0.65944 | 0.0 | 0.35 Other | | 0.09648 | | | 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 187.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.222 hours/ns, 5.319 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 | 187.09 | 187.09 | 187.09 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14352 | 0.14352 | 0.14352 | 0.0 | 0.08 Output | 0.00021633 | 0.00021633 | 0.00021633 | 0.0 | 0.00 Modify | 0.66712 | 0.66712 | 0.66712 | 0.0 | 0.35 Other | | 0.09736 | | | 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 217.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.318 hours/ns, 4.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.06 | 216.06 | 216.06 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16471 | 0.16471 | 0.16471 | 0.0 | 0.08 Output | 0.00017562 | 0.00017562 | 0.00017562 | 0.0 | 0.00 Modify | 0.81594 | 0.81594 | 0.81594 | 0.0 | 0.38 Other | | 0.1048 | | | 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 187.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.108 hours/ns, 5.331 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 | 186.69 | 186.69 | 186.69 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14427 | 0.14427 | 0.14427 | 0.0 | 0.08 Output | 0.0001762 | 0.0001762 | 0.0001762 | 0.0 | 0.00 Modify | 0.66126 | 0.66126 | 0.66126 | 0.0 | 0.35 Other | | 0.09547 | | | 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 213.718 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.366 hours/ns, 4.679 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.65 | 212.65 | 212.65 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.08 Output | 0.00017666 | 0.00017666 | 0.00017666 | 0.0 | 0.00 Modify | 0.79793 | 0.79793 | 0.79793 | 0.0 | 0.37 Other | | 0.1043 | | | 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 187.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.999 hours/ns, 5.342 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.3 | 186.3 | 186.3 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.08 Output | 0.00017679 | 0.00017679 | 0.00017679 | 0.0 | 0.00 Modify | 0.66133 | 0.66133 | 0.66133 | 0.0 | 0.35 Other | | 0.09649 | | | 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 187.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.462 ns/day, 51.957 hours/ns, 5.346 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 | 186.15 | 186.15 | 186.15 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1429 | 0.1429 | 0.1429 | 0.0 | 0.08 Output | 0.00017875 | 0.00017875 | 0.00017875 | 0.0 | 0.00 Modify | 0.66187 | 0.66187 | 0.66187 | 0.0 | 0.35 Other | | 0.09569 | | | 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 189.832 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.731 hours/ns, 5.268 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 | 188.91 | 188.91 | 188.91 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 0.08 Output | 0.00017827 | 0.00017827 | 0.00017827 | 0.0 | 0.00 Modify | 0.67605 | 0.67605 | 0.67605 | 0.0 | 0.36 Other | | 0.09685 | | | 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