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 = 0.006 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 60115.2017852415 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_343168101490_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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 60115.202 60115.202 3059.7668 3059.7668 1000 -22727.252 -22727.252 -22909.134 -22909.134 351.86297 351.86297 60793.1 60793.1 -3709.8382 -3709.8382 Loop time of 184.681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.468 ns/day, 51.300 hours/ns, 5.415 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 | 183.76 | 183.76 | 183.76 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.08 Output | 0.0002216 | 0.0002216 | 0.0002216 | 0.0 | 0.00 Modify | 0.67153 | 0.67153 | 0.67153 | 0.0 | 0.36 Other | | 0.09645 | | | 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -3709.8382 -3709.8382 2000 -22736.054 -22736.054 -22913.154 -22913.154 342.61214 342.61214 60708.229 60708.229 -525.31784 -525.31784 Loop time of 226.743 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 62.984 hours/ns, 4.410 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 | 225.63 | 225.63 | 225.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17276 | 0.17276 | 0.17276 | 0.0 | 0.08 Output | 0.00021675 | 0.00021675 | 0.00021675 | 0.0 | 0.00 Modify | 0.83053 | 0.83053 | 0.83053 | 0.0 | 0.37 Other | | 0.1081 | | | 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: 310034.0 ave 310034 max 310034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310034 Ave neighs/atom = 77.508500 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -525.31784 -525.31784 3000 -22738.201 -22738.201 -22913.914 -22913.914 339.92749 339.92749 60709.687 60709.687 -759.35413 -759.35413 Loop time of 221.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.393 hours/ns, 4.525 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 | 219.95 | 219.95 | 219.95 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16589 | 0.16589 | 0.16589 | 0.0 | 0.08 Output | 0.00021429 | 0.00021429 | 0.00021429 | 0.0 | 0.00 Modify | 0.79533 | 0.79533 | 0.79533 | 0.0 | 0.36 Other | | 0.1046 | | | 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: 310294.0 ave 310294 max 310294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310294 Ave neighs/atom = 77.573500 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -759.35413 -759.35413 4000 -22732.743 -22732.743 -22909.708 -22909.708 342.35041 342.35041 60694.946 60694.946 835.29534 835.29534 Loop time of 220.467 on 1 procs for 1000 steps with 4000 atoms Performance: 0.392 ns/day, 61.241 hours/ns, 4.536 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 | 219.4 | 219.4 | 219.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16644 | 0.16644 | 0.16644 | 0.0 | 0.08 Output | 0.0002709 | 0.0002709 | 0.0002709 | 0.0 | 0.00 Modify | 0.79442 | 0.79442 | 0.79442 | 0.0 | 0.36 Other | | 0.1041 | | | 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: 310088.0 ave 310088 max 310088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310088 Ave neighs/atom = 77.522000 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 = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 60694.946 835.29534 835.29534 5000 -22738.273 -22738.273 -22906.813 -22906.813 326.05207 326.05207 60703.787 60703.787 378.6242 378.6242 Loop time of 222.482 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.801 hours/ns, 4.495 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 | 221.4 | 221.4 | 221.4 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16724 | 0.16724 | 0.16724 | 0.0 | 0.08 Output | 0.00017878 | 0.00017878 | 0.00017878 | 0.0 | 0.00 Modify | 0.80955 | 0.80955 | 0.80955 | 0.0 | 0.36 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: 310368.0 ave 310368 max 310368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310368 Ave neighs/atom = 77.592000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.649616183053, Press = 323.638281675538 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 60703.787 378.6242 378.6242 6000 -22737.637 -22737.637 -22911.02 -22911.02 335.41966 335.41966 60683.166 60683.166 957.09305 957.09305 Loop time of 222.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.714 hours/ns, 4.501 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 | 221.07 | 221.07 | 221.07 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16717 | 0.16717 | 0.16717 | 0.0 | 0.08 Output | 0.00018087 | 0.00018087 | 0.00018087 | 0.0 | 0.00 Modify | 0.8281 | 0.8281 | 0.8281 | 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: 309946.0 ave 309946 max 309946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309946 Ave neighs/atom = 77.486500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.595166274385, Press = -13.442072738168 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 60683.166 957.09305 957.09305 7000 -22733.996 -22733.996 -22907.92 -22907.92 336.46831 336.46831 60721.483 60721.483 -450.13221 -450.13221 Loop time of 220.842 on 1 procs for 1000 steps with 4000 atoms Performance: 0.391 ns/day, 61.345 hours/ns, 4.528 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 | 219.75 | 219.75 | 219.75 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16422 | 0.16422 | 0.16422 | 0.0 | 0.07 Output | 0.00018098 | 0.00018098 | 0.00018098 | 0.0 | 0.00 Modify | 0.81786 | 0.81786 | 0.81786 | 0.0 | 0.37 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: 310282.0 ave 310282 max 310282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310282 Ave neighs/atom = 77.570500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.972778049673, Press = 0.69153126175037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -450.13221 -450.13221 8000 -22738.779 -22738.779 -22910.184 -22910.184 331.59348 331.59348 60701.369 60701.369 246.58118 246.58118 Loop time of 220.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.134 hours/ns, 4.544 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 | 219 | 219 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16489 | 0.16489 | 0.16489 | 0.0 | 0.07 Output | 0.00018133 | 0.00018133 | 0.00018133 | 0.0 | 0.00 Modify | 0.81263 | 0.81263 | 0.81263 | 0.0 | 0.37 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: 309858.0 ave 309858 max 309858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309858 Ave neighs/atom = 77.464500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.23095667997, Press = -15.1089937192827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22910.184 331.59348 331.59348 60701.369 60701.369 246.58118 246.58118 9000 -22732.156 -22732.156 -22908.229 -22908.229 340.62351 340.62351 60665.572 60665.572 2131.3434 2131.3434 Loop time of 222.125 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.701 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 | 221.03 | 221.03 | 221.03 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16528 | 0.16528 | 0.16528 | 0.0 | 0.07 Output | 0.00018373 | 0.00018373 | 0.00018373 | 0.0 | 0.00 Modify | 0.82294 | 0.82294 | 0.82294 | 0.0 | 0.37 Other | | 0.1068 | | | 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: 310318.0 ave 310318 max 310318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310318 Ave neighs/atom = 77.579500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421333993142, Press = 5.19293052909802 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22908.229 340.62351 340.62351 60665.572 60665.572 2131.3434 2131.3434 10000 -22738.882 -22738.882 -22909.913 -22909.913 330.87124 330.87124 60748.362 60748.362 -1982.6405 -1982.6405 Loop time of 196.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.674 hours/ns, 5.081 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 | 195.87 | 195.87 | 195.87 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15343 | 0.15343 | 0.15343 | 0.0 | 0.08 Output | 0.00018179 | 0.00018179 | 0.00018179 | 0.0 | 0.00 Modify | 0.7036 | 0.7036 | 0.7036 | 0.0 | 0.36 Other | | 0.09549 | | | 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: 310142.0 ave 310142 max 310142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310142 Ave neighs/atom = 77.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762933772909, Press = -4.45659431239832 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22909.913 330.87124 330.87124 60748.362 60748.362 -1982.6405 -1982.6405 11000 -22732.41 -22732.41 -22906.032 -22906.032 335.88435 335.88435 60700.94 60700.94 836.76039 836.76039 Loop time of 212.308 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.975 hours/ns, 4.710 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 | 211.26 | 211.26 | 211.26 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16315 | 0.16315 | 0.16315 | 0.0 | 0.08 Output | 0.00021994 | 0.00021994 | 0.00021994 | 0.0 | 0.00 Modify | 0.78304 | 0.78304 | 0.78304 | 0.0 | 0.37 Other | | 0.1005 | | | 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: 310086.0 ave 310086 max 310086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310086 Ave neighs/atom = 77.521500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.640722856104, Press = -11.2858507782808 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22732.41 -22732.41 -22906.032 -22906.032 335.88435 335.88435 60700.94 60700.94 836.76039 836.76039 12000 -22738.942 -22738.942 -22911.471 -22911.471 333.76872 333.76872 60711.354 60711.354 -379.67911 -379.67911 Loop time of 215.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.401 ns/day, 59.825 hours/ns, 4.643 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 | 214.31 | 214.31 | 214.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16328 | 0.16328 | 0.16328 | 0.0 | 0.08 Output | 0.00029664 | 0.00029664 | 0.00029664 | 0.0 | 0.00 Modify | 0.79671 | 0.79671 | 0.79671 | 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: 309940.0 ave 309940 max 309940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309940 Ave neighs/atom = 77.485000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.658610216932, Press = 4.76178344457119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22738.942 -22738.942 -22911.471 -22911.471 333.76872 333.76872 60711.354 60711.354 -379.67911 -379.67911 13000 -22732.329 -22732.329 -22906.987 -22906.987 337.88681 337.88681 60758.603 60758.603 -1946.5097 -1946.5097 Loop time of 216.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.245 hours/ns, 4.611 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 | 215.82 | 215.82 | 215.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.08 Output | 0.00018138 | 0.00018138 | 0.00018138 | 0.0 | 0.00 Modify | 0.79971 | 0.79971 | 0.79971 | 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: 310178.0 ave 310178 max 310178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310178 Ave neighs/atom = 77.544500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.782776825073, Press = -1.51977852529333 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22732.329 -22732.329 -22906.987 -22906.987 337.88681 337.88681 60758.603 60758.603 -1946.5097 -1946.5097 14000 -22737.395 -22737.395 -22909.662 -22909.662 333.26184 333.26184 60677.874 60677.874 1276.9847 1276.9847 Loop time of 214.543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.595 hours/ns, 4.661 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 | 213.48 | 213.48 | 213.48 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.08 Output | 0.0001782 | 0.0001782 | 0.0001782 | 0.0 | 0.00 Modify | 0.79205 | 0.79205 | 0.79205 | 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: 309954.0 ave 309954 max 309954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309954 Ave neighs/atom = 77.488500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.945693858614, Press = -2.64688936842619 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22737.395 -22737.395 -22909.662 -22909.662 333.26184 333.26184 60677.874 60677.874 1276.9847 1276.9847 15000 -22734.131 -22734.131 -22906.708 -22906.708 333.86039 333.86039 60739.753 60739.753 -1118.1297 -1118.1297 Loop time of 217.499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.416 hours/ns, 4.598 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 | 216.43 | 216.43 | 216.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16363 | 0.16363 | 0.16363 | 0.0 | 0.08 Output | 0.00061662 | 0.00061662 | 0.00061662 | 0.0 | 0.00 Modify | 0.80143 | 0.80143 | 0.80143 | 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: 310154.0 ave 310154 max 310154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310154 Ave neighs/atom = 77.538500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.809917627646, Press = 2.70076890143741 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22734.131 -22734.131 -22906.708 -22906.708 333.86039 333.86039 60739.753 60739.753 -1118.1297 -1118.1297 16000 -22737.85 -22737.85 -22909.095 -22909.095 331.28609 331.28609 60728.015 60728.015 -935.49524 -935.49524 Loop time of 219.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.097 hours/ns, 4.547 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 | 218.86 | 218.86 | 218.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.08 Output | 0.00017925 | 0.00017925 | 0.00017925 | 0.0 | 0.00 Modify | 0.8187 | 0.8187 | 0.8187 | 0.0 | 0.37 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: 309878.0 ave 309878 max 309878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309878 Ave neighs/atom = 77.469500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.829977065877, Press = -4.41673924063348 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22737.85 -22737.85 -22909.095 -22909.095 331.28609 331.28609 60728.015 60728.015 -935.49524 -935.49524 17000 -22733.987 -22733.987 -22906.462 -22906.462 333.66383 333.66383 60691.774 60691.774 1198.2149 1198.2149 Loop time of 213.786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.385 hours/ns, 4.678 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 | 212.73 | 212.73 | 212.73 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16292 | 0.16292 | 0.16292 | 0.0 | 0.08 Output | 0.00023275 | 0.00023275 | 0.00023275 | 0.0 | 0.00 Modify | 0.789 | 0.789 | 0.789 | 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: 309928.0 ave 309928 max 309928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309928 Ave neighs/atom = 77.482000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.731704748074, Press = -0.227394950720934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22733.987 -22733.987 -22906.462 -22906.462 333.66383 333.66383 60691.774 60691.774 1198.2149 1198.2149 18000 -22742.86 -22742.86 -22911.813 -22911.813 326.85062 326.85062 60679.453 60679.453 1006.1235 1006.1235 Loop time of 218.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.396 ns/day, 60.574 hours/ns, 4.586 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 | 216.98 | 216.98 | 216.98 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16591 | 0.16591 | 0.16591 | 0.0 | 0.08 Output | 0.00018761 | 0.00018761 | 0.00018761 | 0.0 | 0.00 Modify | 0.8132 | 0.8132 | 0.8132 | 0.0 | 0.37 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: 309994.0 ave 309994 max 309994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309994 Ave neighs/atom = 77.498500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.574793401816, Press = 0.581845385207999 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22742.86 -22742.86 -22911.813 -22911.813 326.85062 326.85062 60679.453 60679.453 1006.1235 1006.1235 19000 -22734.177 -22734.177 -22908.742 -22908.742 337.70761 337.70761 60762.258 60762.258 -2331.2541 -2331.2541 Loop time of 204.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.763 hours/ns, 4.894 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 | 203.35 | 203.35 | 203.35 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15891 | 0.15891 | 0.15891 | 0.0 | 0.08 Output | 0.00018075 | 0.00018075 | 0.00018075 | 0.0 | 0.00 Modify | 0.74318 | 0.74318 | 0.74318 | 0.0 | 0.36 Other | | 0.0986 | | | 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: 310222.0 ave 310222 max 310222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310222 Ave neighs/atom = 77.555500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.529608214457, Press = -3.04000214427393 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22734.177 -22734.177 -22908.742 -22908.742 337.70761 337.70761 60762.258 60762.258 -2331.2541 -2331.2541 20000 -22735.49 -22735.49 -22909.781 -22909.781 337.17715 337.17715 60639.323 60639.323 3300.7431 3300.7431 Loop time of 196.768 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.658 hours/ns, 5.082 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 | 195.82 | 195.82 | 195.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.08 Output | 0.00023462 | 0.00023462 | 0.00023462 | 0.0 | 0.00 Modify | 0.70206 | 0.70206 | 0.70206 | 0.0 | 0.36 Other | | 0.09641 | | | 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: 309942.0 ave 309942 max 309942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309942 Ave neighs/atom = 77.485500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432481355988, Press = -3.53114768011785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22735.49 -22735.49 -22909.781 -22909.781 337.17715 337.17715 60639.323 60639.323 3300.7431 3300.7431 21000 -22737.585 -22737.585 -22909.693 -22909.693 332.95411 332.95411 60631.416 60631.416 3603.9787 3603.9787 Loop time of 217.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.436 hours/ns, 4.596 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 | 216.5 | 216.5 | 216.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.08 Output | 0.00018162 | 0.00018162 | 0.00018162 | 0.0 | 0.00 Modify | 0.80577 | 0.80577 | 0.80577 | 0.0 | 0.37 Other | | 0.1049 | | | 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: 310256.0 ave 310256 max 310256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310256 Ave neighs/atom = 77.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.520770325066, Press = 3.4762517272628 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22737.585 -22737.585 -22909.693 -22909.693 332.95411 332.95411 60631.416 60631.416 3603.9787 3603.9787 22000 -22737.094 -22737.094 -22909.98 -22909.98 334.45921 334.45921 60718.363 60718.363 -442.29589 -442.29589 Loop time of 221.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.517 hours/ns, 4.515 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 | 220.36 | 220.36 | 220.36 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16668 | 0.16668 | 0.16668 | 0.0 | 0.08 Output | 0.00017803 | 0.00017803 | 0.00017803 | 0.0 | 0.00 Modify | 0.8272 | 0.8272 | 0.8272 | 0.0 | 0.37 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: 0.00 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311064.0 ave 311064 max 311064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311064 Ave neighs/atom = 77.766000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883905704444, Press = 0.991835152115807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22798.994 -22798.994 -22939.682 -22939.682 272.17159 272.17159 60624.761 60624.761 -878.82245 -878.82245 23000 -22796.167 -22796.167 -22938.288 -22938.288 274.9426 274.9426 60627.181 60627.181 -714.39345 -714.39345 Loop time of 223.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.166 hours/ns, 4.468 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 | 222.72 | 222.72 | 222.72 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.07 Output | 0.0002243 | 0.0002243 | 0.0002243 | 0.0 | 0.00 Modify | 0.80996 | 0.80996 | 0.80996 | 0.0 | 0.36 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: 310922.0 ave 310922 max 310922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310922 Ave neighs/atom = 77.730500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.976869886744, Press = -0.347559759633237 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22796.167 -22796.167 -22938.288 -22938.288 274.9426 274.9426 60627.181 60627.181 -714.39345 -714.39345 24000 -22799.849 -22799.849 -22938.07 -22938.07 267.39756 267.39756 60637.118 60637.118 -1203.3371 -1203.3371 Loop time of 226.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 62.971 hours/ns, 4.411 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 | 225.58 | 225.58 | 225.58 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.07 Output | 0.0001832 | 0.0001832 | 0.0001832 | 0.0 | 0.00 Modify | 0.84046 | 0.84046 | 0.84046 | 0.0 | 0.37 Other | | 0.1072 | | | 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: 311010.0 ave 311010 max 311010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311010 Ave neighs/atom = 77.752500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876635668144, Press = -0.529355581965965 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22799.849 -22799.849 -22938.07 -22938.07 267.39756 267.39756 60637.118 60637.118 -1203.3371 -1203.3371 25000 -22800.441 -22800.441 -22941.629 -22941.629 273.13814 273.13814 60563.953 60563.953 1714.2201 1714.2201 Loop time of 221.98 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.661 hours/ns, 4.505 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 | 220.9 | 220.9 | 220.9 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.07 Output | 0.00018402 | 0.00018402 | 0.00018402 | 0.0 | 0.00 Modify | 0.81466 | 0.81466 | 0.81466 | 0.0 | 0.37 Other | | 0.107 | | | 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: 310932.0 ave 310932 max 310932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310932 Ave neighs/atom = 77.733000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916343788602, Press = 0.430425598074097 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22800.441 -22800.441 -22941.629 -22941.629 273.13814 273.13814 60563.953 60563.953 1714.2201 1714.2201 26000 -22796.844 -22796.844 -22936.507 -22936.507 270.18702 270.18702 60589.034 60589.034 1255.643 1255.643 Loop time of 227.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 63.066 hours/ns, 4.405 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 | 225.93 | 225.93 | 225.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16342 | 0.16342 | 0.16342 | 0.0 | 0.07 Output | 0.00018363 | 0.00018363 | 0.00018363 | 0.0 | 0.00 Modify | 0.83837 | 0.83837 | 0.83837 | 0.0 | 0.37 Other | | 0.1076 | | | 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: 311078.0 ave 311078 max 311078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311078 Ave neighs/atom = 77.769500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890800183525, Press = 1.64890249036584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22796.844 -22796.844 -22936.507 -22936.507 270.18702 270.18702 60589.034 60589.034 1255.643 1255.643 27000 -22800.999 -22800.999 -22941.678 -22941.678 272.15324 272.15324 60627.895 60627.895 -1148.1004 -1148.1004 Loop time of 227.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.380 ns/day, 63.161 hours/ns, 4.398 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 | 226.28 | 226.28 | 226.28 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.07 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.83126 | 0.83126 | 0.83126 | 0.0 | 0.37 Other | | 0.108 | | | 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: 310980.0 ave 310980 max 310980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310980 Ave neighs/atom = 77.745000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844834536069, Press = -0.535291081943336 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22800.999 -22800.999 -22941.678 -22941.678 272.15324 272.15324 60627.895 60627.895 -1148.1004 -1148.1004 28000 -22801.197 -22801.197 -22941.794 -22941.794 271.99436 271.99436 60651.372 60651.372 -2402.0923 -2402.0923 Loop time of 225.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.662 hours/ns, 4.433 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 | 224.49 | 224.49 | 224.49 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.07 Output | 0.00029621 | 0.00029621 | 0.00029621 | 0.0 | 0.00 Modify | 0.82742 | 0.82742 | 0.82742 | 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: 311092.0 ave 311092 max 311092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311092 Ave neighs/atom = 77.773000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88408159852, Press = 0.345727605836062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22801.197 -22801.197 -22941.794 -22941.794 271.99436 271.99436 60651.372 60651.372 -2402.0923 -2402.0923 29000 -22796.184 -22796.184 -22935.547 -22935.547 269.60719 269.60719 60615.612 60615.612 191.59544 191.59544 Loop time of 216.404 on 1 procs for 1000 steps with 4000 atoms Performance: 0.399 ns/day, 60.112 hours/ns, 4.621 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 | 215.36 | 215.36 | 215.36 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.07 Output | 0.00018819 | 0.00018819 | 0.00018819 | 0.0 | 0.00 Modify | 0.78294 | 0.78294 | 0.78294 | 0.0 | 0.36 Other | | 0.1038 | | | 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: 311082.0 ave 311082 max 311082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311082 Ave neighs/atom = 77.770500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87840653432, Press = -0.739139453595611 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22796.184 -22796.184 -22935.547 -22935.547 269.60719 269.60719 60615.612 60615.612 191.59544 191.59544 30000 -22798.749 -22798.749 -22942.471 -22942.471 278.03834 278.03834 60619.698 60619.698 -1013.6603 -1013.6603 Loop time of 204.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.423 ns/day, 56.728 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 | 203.26 | 203.26 | 203.26 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15099 | 0.15099 | 0.15099 | 0.0 | 0.07 Output | 0.00022445 | 0.00022445 | 0.00022445 | 0.0 | 0.00 Modify | 0.71487 | 0.71487 | 0.71487 | 0.0 | 0.35 Other | | 0.09797 | | | 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: 310970.0 ave 310970 max 310970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310970 Ave neighs/atom = 77.742500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.928513672008, Press = -0.360972276912399 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22798.749 -22798.749 -22942.471 -22942.471 278.03834 278.03834 60619.698 60619.698 -1013.6603 -1013.6603 31000 -22793.996 -22793.996 -22937.182 -22937.182 277.00415 277.00415 60588.141 60588.141 1251.5847 1251.5847 Loop time of 218.731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.759 hours/ns, 4.572 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 | 217.68 | 217.68 | 217.68 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15758 | 0.15758 | 0.15758 | 0.0 | 0.07 Output | 0.00018387 | 0.00018387 | 0.00018387 | 0.0 | 0.00 Modify | 0.78885 | 0.78885 | 0.78885 | 0.0 | 0.36 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: 311136.0 ave 311136 max 311136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311136 Ave neighs/atom = 77.784000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.998058321591, Press = -0.717459917187598 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22793.996 -22793.996 -22937.182 -22937.182 277.00415 277.00415 60588.141 60588.141 1251.5847 1251.5847 32000 -22794.952 -22794.952 -22937.903 -22937.903 276.54685 276.54685 60596.625 60596.625 682.65651 682.65651 Loop time of 221.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.545 hours/ns, 4.513 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 | 220.49 | 220.49 | 220.49 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16106 | 0.16106 | 0.16106 | 0.0 | 0.07 Output | 0.00018528 | 0.00018528 | 0.00018528 | 0.0 | 0.00 Modify | 0.80165 | 0.80165 | 0.80165 | 0.0 | 0.36 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: 310996.0 ave 310996 max 310996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310996 Ave neighs/atom = 77.749000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.005008864747, Press = 0.324145706497467 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22794.952 -22794.952 -22937.903 -22937.903 276.54685 276.54685 60596.625 60596.625 682.65651 682.65651 33000 -22798.295 -22798.295 -22939.249 -22939.249 272.68666 272.68666 60548.564 60548.564 2770.5528 2770.5528 Loop time of 195.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.443 ns/day, 54.204 hours/ns, 5.125 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 | 194.23 | 194.23 | 194.23 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.08 Output | 0.00018312 | 0.00018312 | 0.00018312 | 0.0 | 0.00 Modify | 0.66896 | 0.66896 | 0.66896 | 0.0 | 0.34 Other | | 0.09465 | | | 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: 310946.0 ave 310946 max 310946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310946 Ave neighs/atom = 77.736500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049105865462, Press = 2.23055100412838 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22798.295 -22798.295 -22939.249 -22939.249 272.68666 272.68666 60548.564 60548.564 2770.5528 2770.5528 34000 -22796.207 -22796.207 -22935.768 -22935.768 269.99018 269.99018 60610.789 60610.789 286.80089 286.80089 Loop time of 207.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.700 hours/ns, 4.814 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 | 206.72 | 206.72 | 206.72 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15509 | 0.15509 | 0.15509 | 0.0 | 0.07 Output | 0.0002254 | 0.0002254 | 0.0002254 | 0.0 | 0.00 Modify | 0.74726 | 0.74726 | 0.74726 | 0.0 | 0.36 Other | | 0.1 | | | 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: 311028.0 ave 311028 max 311028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311028 Ave neighs/atom = 77.757000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.055363966108, Press = 0.658177317315517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22796.207 -22796.207 -22935.768 -22935.768 269.99018 269.99018 60610.789 60610.789 286.80089 286.80089 35000 -22795.122 -22795.122 -22940.081 -22940.081 280.43289 280.43289 60598.095 60598.095 440.73958 440.73958 Loop time of 208.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.801 hours/ns, 4.806 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 | 207.09 | 207.09 | 207.09 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.07 Output | 0.00025664 | 0.00025664 | 0.00025664 | 0.0 | 0.00 Modify | 0.74305 | 0.74305 | 0.74305 | 0.0 | 0.36 Other | | 0.1007 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310914.0 ave 310914 max 310914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310914 Ave neighs/atom = 77.728500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.144995964754, Press = 0.93233432220883 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22795.122 -22795.122 -22940.081 -22940.081 280.43289 280.43289 60598.095 60598.095 440.73958 440.73958 36000 -22796.823 -22796.823 -22937.385 -22937.385 271.927 271.927 60620.62 60620.62 -284.93862 -284.93862 Loop time of 228.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.378 ns/day, 63.416 hours/ns, 4.380 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 | 227.19 | 227.19 | 227.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16458 | 0.16458 | 0.16458 | 0.0 | 0.07 Output | 0.00018464 | 0.00018464 | 0.00018464 | 0.0 | 0.00 Modify | 0.83761 | 0.83761 | 0.83761 | 0.0 | 0.37 Other | | 0.1085 | | | 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: 311074.0 ave 311074 max 311074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311074 Ave neighs/atom = 77.768500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.178016251613, Press = -0.617405638513217 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22796.823 -22796.823 -22937.385 -22937.385 271.927 271.927 60620.62 60620.62 -284.93862 -284.93862 37000 -22800.138 -22800.138 -22939.463 -22939.463 269.53294 269.53294 60606.097 60606.097 19.478154 19.478154 Loop time of 223.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.216 hours/ns, 4.465 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 | 222.89 | 222.89 | 222.89 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16229 | 0.16229 | 0.16229 | 0.0 | 0.07 Output | 0.00018645 | 0.00018645 | 0.00018645 | 0.0 | 0.00 Modify | 0.81768 | 0.81768 | 0.81768 | 0.0 | 0.37 Other | | 0.1049 | | | 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: 311052.0 ave 311052 max 311052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311052 Ave neighs/atom = 77.763000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.197357494316, Press = 0.712663948349695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22800.138 -22800.138 -22939.463 -22939.463 269.53294 269.53294 60606.097 60606.097 19.478154 19.478154 38000 -22794.654 -22794.654 -22936.346 -22936.346 274.11257 274.11257 60601.569 60601.569 761.63195 761.63195 Loop time of 224.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.237 hours/ns, 4.463 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 | 222.96 | 222.96 | 222.96 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16336 | 0.16336 | 0.16336 | 0.0 | 0.07 Output | 0.00018202 | 0.00018202 | 0.00018202 | 0.0 | 0.00 Modify | 0.81907 | 0.81907 | 0.81907 | 0.0 | 0.37 Other | | 0.1072 | | | 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: 310974.0 ave 310974 max 310974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310974 Ave neighs/atom = 77.743500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.228128740707, Press = -0.547384293489495 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22794.654 -22794.654 -22936.346 -22936.346 274.11257 274.11257 60601.569 60601.569 761.63195 761.63195 39000 -22800.232 -22800.232 -22942.138 -22942.138 274.5269 274.5269 60589.402 60589.402 426.75338 426.75338 Loop time of 221.287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.469 hours/ns, 4.519 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 | 220.22 | 220.22 | 220.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15951 | 0.15951 | 0.15951 | 0.0 | 0.07 Output | 0.00018599 | 0.00018599 | 0.00018599 | 0.0 | 0.00 Modify | 0.80623 | 0.80623 | 0.80623 | 0.0 | 0.36 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: 310994.0 ave 310994 max 310994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310994 Ave neighs/atom = 77.748500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.242335558352, Press = 0.548938866782932 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22800.232 -22800.232 -22942.138 -22942.138 274.5269 274.5269 60589.402 60589.402 426.75338 426.75338 40000 -22793.776 -22793.776 -22936.676 -22936.676 276.44975 276.44975 60626.865 60626.865 -477.44028 -477.44028 Loop time of 226.677 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 62.966 hours/ns, 4.412 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 | 225.58 | 225.58 | 225.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16261 | 0.16261 | 0.16261 | 0.0 | 0.07 Output | 0.00017993 | 0.00017993 | 0.00017993 | 0.0 | 0.00 Modify | 0.82725 | 0.82725 | 0.82725 | 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: 311068.0 ave 311068 max 311068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311068 Ave neighs/atom = 77.767000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.255487927608, Press = 0.427357775008115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22793.776 -22793.776 -22936.676 -22936.676 276.44975 276.44975 60626.865 60626.865 -477.44028 -477.44028 41000 -22798.472 -22798.472 -22939.126 -22939.126 272.10567 272.10567 60642.469 1161.8587 1161.8587 Loop time of 222.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.919 hours/ns, 4.486 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 | 221.8 | 221.8 | 221.8 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16875 | 0.16875 | 0.16875 | 0.0 | 0.08 Output | 0.00055863 | 0.00055863 | 0.00055863 | 0.0 | 0.00 Modify | 0.82982 | 0.82982 | 0.82982 | 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: 310100.0 ave 310100 max 310100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310100 Ave neighs/atom = 77.525000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.699602464906, Press = 0.850996629312802 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.525 -22736.525 -22905.876 -22905.876 327.6206 327.6206 60691.369 60691.369 1161.8587 1161.8587 42000 -22736.956 -22736.956 -22908.529 -22908.529 331.91947 331.91947 60775.997 60775.997 -3017.5298 -3017.5298 Loop time of 192.305 on 1 procs for 1000 steps with 4000 atoms Performance: 0.449 ns/day, 53.418 hours/ns, 5.200 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 | 191.38 | 191.38 | 191.38 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.08 Output | 0.00023381 | 0.00023381 | 0.00023381 | 0.0 | 0.00 Modify | 0.68193 | 0.68193 | 0.68193 | 0.0 | 0.35 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: 309974.0 ave 309974 max 309974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309974 Ave neighs/atom = 77.493500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.668230304187, Press = 0.423498480777204 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.956 -22736.956 -22908.529 -22908.529 331.91947 331.91947 60775.997 60775.997 -3017.5298 -3017.5298 43000 -22740.697 -22740.697 -22909.376 -22909.376 326.32114 326.32114 60665.485 60665.485 1943.2158 1943.2158 Loop time of 214.03 on 1 procs for 1000 steps with 4000 atoms Performance: 0.404 ns/day, 59.453 hours/ns, 4.672 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 | 212.97 | 212.97 | 212.97 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16367 | 0.16367 | 0.16367 | 0.0 | 0.08 Output | 0.00017936 | 0.00017936 | 0.00017936 | 0.0 | 0.00 Modify | 0.7888 | 0.7888 | 0.7888 | 0.0 | 0.37 Other | | 0.1041 | | | 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: 309932.0 ave 309932 max 309932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309932 Ave neighs/atom = 77.483000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.65080353759, Press = -1.31109759569707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22740.697 -22740.697 -22909.376 -22909.376 326.32114 326.32114 60665.485 60665.485 1943.2158 1943.2158 44000 -22737.924 -22737.924 -22908.639 -22908.639 330.25894 330.25894 60670.266 60670.266 1775.8403 1775.8403 Loop time of 212.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.971 hours/ns, 4.710 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 | 211.25 | 211.25 | 211.25 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16193 | 0.16193 | 0.16193 | 0.0 | 0.08 Output | 0.00023112 | 0.00023112 | 0.00023112 | 0.0 | 0.00 Modify | 0.77869 | 0.77869 | 0.77869 | 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: 310214.0 ave 310214 max 310214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310214 Ave neighs/atom = 77.553500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.684008344486, Press = 1.22134219794748 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22737.924 -22737.924 -22908.639 -22908.639 330.25894 330.25894 60670.266 60670.266 1775.8403 1775.8403 45000 -22733.433 -22733.433 -22906.659 -22906.659 335.11696 335.11696 60739.077 60739.077 -1044.604 -1044.604 Loop time of 217.254 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.348 hours/ns, 4.603 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 | 216.18 | 216.18 | 216.18 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16242 | 0.16242 | 0.16242 | 0.0 | 0.07 Output | 0.0002545 | 0.0002545 | 0.0002545 | 0.0 | 0.00 Modify | 0.8019 | 0.8019 | 0.8019 | 0.0 | 0.37 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: 310180.0 ave 310180 max 310180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310180 Ave neighs/atom = 77.545000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.690301865369, Press = 0.477087717614421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22733.433 -22733.433 -22906.659 -22906.659 335.11696 335.11696 60739.077 60739.077 -1044.604 -1044.604 46000 -22732.196 -22732.196 -22906.572 -22906.572 337.34329 337.34329 60728.542 60728.542 -372.58181 -372.58181 Loop time of 209.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.235 hours/ns, 4.770 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 | 208.62 | 208.62 | 208.62 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15981 | 0.15981 | 0.15981 | 0.0 | 0.08 Output | 0.00019074 | 0.00019074 | 0.00019074 | 0.0 | 0.00 Modify | 0.76775 | 0.76775 | 0.76775 | 0.0 | 0.37 Other | | 0.1013 | | | 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: 310030.0 ave 310030 max 310030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310030 Ave neighs/atom = 77.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.716651403639, Press = -0.743210649435528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22732.196 -22732.196 -22906.572 -22906.572 337.34329 337.34329 60728.542 60728.542 -372.58181 -372.58181 47000 -22739.527 -22739.527 -22912.77 -22912.77 335.15033 335.15033 60702.695 60702.695 -160.27273 -160.27273 Loop time of 217.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.397 ns/day, 60.467 hours/ns, 4.594 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 | 216.6 | 216.6 | 216.6 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16512 | 0.16512 | 0.16512 | 0.0 | 0.08 Output | 0.00018231 | 0.00018231 | 0.00018231 | 0.0 | 0.00 Modify | 0.81275 | 0.81275 | 0.81275 | 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: 310096.0 ave 310096 max 310096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310096 Ave neighs/atom = 77.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.665769476566, Press = 0.772731258860522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22739.527 -22739.527 -22912.77 -22912.77 335.15033 335.15033 60702.695 60702.695 -160.27273 -160.27273 48000 -22736.731 -22736.731 -22910.854 -22910.854 336.85372 336.85372 60677.3 60677.3 1348.1858 1348.1858 Loop time of 218.687 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.746 hours/ns, 4.573 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 | 217.61 | 217.61 | 217.61 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.08 Output | 0.00017821 | 0.00017821 | 0.00017821 | 0.0 | 0.00 Modify | 0.80728 | 0.80728 | 0.80728 | 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: 310204.0 ave 310204 max 310204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310204 Ave neighs/atom = 77.551000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.618643661615, Press = -0.596180949671167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.731 -22736.731 -22910.854 -22910.854 336.85372 336.85372 60677.3 60677.3 1348.1858 1348.1858 49000 -22737.022 -22737.022 -22909.035 -22909.035 332.77091 332.77091 60636.717 60636.717 3386.4799 3386.4799 Loop time of 198.293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.436 ns/day, 55.081 hours/ns, 5.043 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 | 197.33 | 197.33 | 197.33 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.08 Output | 0.0002295 | 0.0002295 | 0.0002295 | 0.0 | 0.00 Modify | 0.71073 | 0.71073 | 0.71073 | 0.0 | 0.36 Other | | 0.09821 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310348.0 ave 310348 max 310348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310348 Ave neighs/atom = 77.587000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.581049154972, Press = 0.0420093685361339 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22737.022 -22737.022 -22909.035 -22909.035 332.77091 332.77091 60636.717 60636.717 3386.4799 3386.4799 50000 -22738.678 -22738.678 -22910.496 -22910.496 332.39198 332.39198 60728.766 60728.766 -1140.3898 -1140.3898 Loop time of 221.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.638 hours/ns, 4.507 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 | 220.79 | 220.79 | 220.79 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16705 | 0.16705 | 0.16705 | 0.0 | 0.08 Output | 0.00023215 | 0.00023215 | 0.00023215 | 0.0 | 0.00 Modify | 0.8295 | 0.8295 | 0.8295 | 0.0 | 0.37 Other | | 0.106 | | | 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: 310272.0 ave 310272 max 310272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310272 Ave neighs/atom = 77.568000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578195365037, Press = 0.072147142878638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22738.678 -22738.678 -22910.496 -22910.496 332.39198 332.39198 60728.766 60728.766 -1140.3898 -1140.3898 51000 -22735.159 -22735.159 -22908.105 -22908.105 334.57504 334.57504 60698.163 60698.163 596.04719 596.04719 Loop time of 207.872 on 1 procs for 1000 steps with 4000 atoms Performance: 0.416 ns/day, 57.742 hours/ns, 4.811 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 | 206.86 | 206.86 | 206.86 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.08 Output | 0.00018066 | 0.00018066 | 0.00018066 | 0.0 | 0.00 Modify | 0.75629 | 0.75629 | 0.75629 | 0.0 | 0.36 Other | | 0.09957 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310162.0 ave 310162 max 310162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310162 Ave neighs/atom = 77.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549677549993, Press = 0.0173441094733194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22735.159 -22735.159 -22908.105 -22908.105 334.57504 334.57504 60698.163 60698.163 596.04719 596.04719 52000 -22735.493 -22735.493 -22905.669 -22905.669 329.21791 329.21791 60734.469 60734.469 -877.5587 -877.5587 Loop time of 221.286 on 1 procs for 1000 steps with 4000 atoms Performance: 0.390 ns/day, 61.468 hours/ns, 4.519 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 | 220.18 | 220.18 | 220.18 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 0.08 Output | 0.00018131 | 0.00018131 | 0.00018131 | 0.0 | 0.00 Modify | 0.82724 | 0.82724 | 0.82724 | 0.0 | 0.37 Other | | 0.108 | | | 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: 310080.0 ave 310080 max 310080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310080 Ave neighs/atom = 77.520000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.590454085706, Press = -0.527997706431637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22735.493 -22735.493 -22905.669 -22905.669 329.21791 329.21791 60734.469 60734.469 -877.5587 -877.5587 53000 -22736.807 -22736.807 -22907.161 -22907.161 329.56206 329.56206 60714.965 60714.965 -103.61632 -103.61632 Loop time of 207.394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.417 ns/day, 57.610 hours/ns, 4.822 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 | 206.37 | 206.37 | 206.37 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.08 Output | 0.00017616 | 0.00017616 | 0.00017616 | 0.0 | 0.00 Modify | 0.75919 | 0.75919 | 0.75919 | 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: 309994.0 ave 309994 max 309994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309994 Ave neighs/atom = 77.498500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591680661074, Press = -0.4811188205607 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.807 -22736.807 -22907.161 -22907.161 329.56206 329.56206 60714.965 60714.965 -103.61632 -103.61632 54000 -22736.557 -22736.557 -22908.64 -22908.64 332.90806 332.90806 60713.907 60713.907 -196.25007 -196.25007 Loop time of 205.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.043 hours/ns, 4.870 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 | 204.35 | 204.35 | 204.35 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.08 Output | 0.00018051 | 0.00018051 | 0.00018051 | 0.0 | 0.00 Modify | 0.74585 | 0.74585 | 0.74585 | 0.0 | 0.36 Other | | 0.1009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309978.0 ave 309978 max 309978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309978 Ave neighs/atom = 77.494500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.609570658688, Press = 1.22341928050774 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.557 -22736.557 -22908.64 -22908.64 332.90806 332.90806 60713.907 60713.907 -196.25007 -196.25007 55000 -22735.291 -22735.291 -22908.623 -22908.623 335.32269 335.32269 60760.362 60760.362 -2438.9369 -2438.9369 Loop time of 217.31 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.364 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 | 216.24 | 216.24 | 216.24 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.07 Output | 0.00018186 | 0.00018186 | 0.00018186 | 0.0 | 0.00 Modify | 0.80502 | 0.80502 | 0.80502 | 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: 310260.0 ave 310260 max 310260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310260 Ave neighs/atom = 77.565000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.582538433533, Press = -1.44039107752904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22735.291 -22735.291 -22908.623 -22908.623 335.32269 335.32269 60760.362 60760.362 -2438.9369 -2438.9369 56000 -22739.561 -22739.561 -22911.489 -22911.489 332.60634 332.60634 60679.26 60679.26 891.06075 891.06075 Loop time of 214.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.403 ns/day, 59.516 hours/ns, 4.667 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 | 213.19 | 213.19 | 213.19 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16312 | 0.16312 | 0.16312 | 0.0 | 0.08 Output | 0.0001772 | 0.0001772 | 0.0001772 | 0.0 | 0.00 Modify | 0.79445 | 0.79445 | 0.79445 | 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: 309854.0 ave 309854 max 309854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309854 Ave neighs/atom = 77.463500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.583206165886, Press = 0.220622297933609 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22739.561 -22739.561 -22911.489 -22911.489 332.60634 332.60634 60679.26 60679.26 891.06075 891.06075 57000 -22732.619 -22732.619 -22906.921 -22906.921 337.20081 337.20081 60726.202 60726.202 -570.63628 -570.63628 Loop time of 210.944 on 1 procs for 1000 steps with 4000 atoms Performance: 0.410 ns/day, 58.596 hours/ns, 4.741 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 | 209.91 | 209.91 | 209.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15859 | 0.15859 | 0.15859 | 0.0 | 0.08 Output | 0.00018166 | 0.00018166 | 0.00018166 | 0.0 | 0.00 Modify | 0.76787 | 0.76787 | 0.76787 | 0.0 | 0.36 Other | | 0.1024 | | | 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: 310234.0 ave 310234 max 310234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310234 Ave neighs/atom = 77.558500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.599312419978, Press = 0.672844950965438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22732.619 -22732.619 -22906.921 -22906.921 337.20081 337.20081 60726.202 60726.202 -570.63628 -570.63628 58000 -22739.54 -22739.54 -22912.515 -22912.515 334.63131 334.63131 60674.894 60674.894 1112.4601 1112.4601 Loop time of 189.476 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.632 hours/ns, 5.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.57 | 188.57 | 188.57 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.08 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.66384 | 0.66384 | 0.66384 | 0.0 | 0.35 Other | | 0.09302 | | | 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: 310090.0 ave 310090 max 310090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310090 Ave neighs/atom = 77.522500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.598261704292, Press = -1.16048721578996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22739.54 -22739.54 -22912.515 -22912.515 334.63131 334.63131 60674.894 60674.894 1112.4601 1112.4601 59000 -22736.473 -22736.473 -22908.438 -22908.438 332.67746 332.67746 60670.42 60670.42 1808.7407 1808.7407 Loop time of 189.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.562 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 | 188.32 | 188.32 | 188.32 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15 | 0.15 | 0.15 | 0.0 | 0.08 Output | 0.00018602 | 0.00018602 | 0.00018602 | 0.0 | 0.00 Modify | 0.66417 | 0.66417 | 0.66417 | 0.0 | 0.35 Other | | 0.09316 | | | 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: 310340.0 ave 310340 max 310340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310340 Ave neighs/atom = 77.585000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.591832503297, Press = 0.299500974803695 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.473 -22736.473 -22908.438 -22908.438 332.67746 332.67746 60670.42 60670.42 1808.7407 1808.7407 60000 -22741.104 -22741.104 -22910.1 -22910.1 326.93476 326.93476 60728.984 60728.984 -1097.6474 -1097.6474 Loop time of 219.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.393 ns/day, 61.038 hours/ns, 4.551 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 | 218.65 | 218.65 | 218.65 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16809 | 0.16809 | 0.16809 | 0.0 | 0.08 Output | 0.00029176 | 0.00029176 | 0.00029176 | 0.0 | 0.00 Modify | 0.81571 | 0.81571 | 0.81571 | 0.0 | 0.37 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: 310088.0 ave 310088 max 310088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310088 Ave neighs/atom = 77.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.540099762573, Press = 0.0995847851919477 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22741.104 -22741.104 -22910.1 -22910.1 326.93476 326.93476 60728.984 60728.984 -1097.6474 -1097.6474 61000 -22735.127 -22735.127 -22910.414 -22910.414 339.10381 339.10381 60692.502 60692.502 534.3005 534.3005 Loop time of 222.478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.388 ns/day, 61.799 hours/ns, 4.495 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 | 221.37 | 221.37 | 221.37 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16829 | 0.16829 | 0.16829 | 0.0 | 0.08 Output | 0.00023165 | 0.00023165 | 0.00023165 | 0.0 | 0.00 Modify | 0.83234 | 0.83234 | 0.83234 | 0.0 | 0.37 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: 310076.0 ave 310076 max 310076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310076 Ave neighs/atom = 77.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523490620557, Press = -0.0686438075969063 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22735.127 -22735.127 -22910.414 -22910.414 339.10381 339.10381 60692.502 60692.502 534.3005 534.3005 62000 -22744.944 -22744.944 -22916.485 -22916.485 331.85879 331.85879 60688.148 60688.148 -149.80983 -149.80983 Loop time of 222.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.389 ns/day, 61.773 hours/ns, 4.497 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 | 221.27 | 221.27 | 221.27 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16802 | 0.16802 | 0.16802 | 0.0 | 0.08 Output | 0.00017872 | 0.00017872 | 0.00017872 | 0.0 | 0.00 Modify | 0.83487 | 0.83487 | 0.83487 | 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: 310190.0 ave 310190 max 310190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310190 Ave neighs/atom = 77.547500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.495699899501, Press = 0.307218201073896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22744.944 -22744.944 -22916.485 -22916.485 331.85879 331.85879 60688.148 60688.148 -149.80983 -149.80983 63000 -22732.83 -22732.83 -22906.533 -22906.533 336.03933 336.03933 60704.392 60704.392 417.96915 417.96915 Loop time of 218.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.730 hours/ns, 4.574 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 | 217.54 | 217.54 | 217.54 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1661 | 0.1661 | 0.1661 | 0.0 | 0.08 Output | 0.00017925 | 0.00017925 | 0.00017925 | 0.0 | 0.00 Modify | 0.81158 | 0.81158 | 0.81158 | 0.0 | 0.37 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: 310326.0 ave 310326 max 310326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310326 Ave neighs/atom = 77.581500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.474838677281, Press = -0.778393880339222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22732.83 -22732.83 -22906.533 -22906.533 336.03933 336.03933 60704.392 60704.392 417.96915 417.96915 64000 -22736.015 -22736.015 -22910.53 -22910.53 337.61182 337.61182 60664.583 60664.583 1865.338 1865.338 Loop time of 223.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.386 ns/day, 62.156 hours/ns, 4.469 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 | 222.65 | 222.65 | 222.65 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16935 | 0.16935 | 0.16935 | 0.0 | 0.08 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.83687 | 0.83687 | 0.83687 | 0.0 | 0.37 Other | | 0.1069 | | | 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: 310098.0 ave 310098 max 310098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310098 Ave neighs/atom = 77.524500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.483340135589, Press = 0.48063489373909 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.015 -22736.015 -22910.53 -22910.53 337.61182 337.61182 60664.583 60664.583 1865.338 1865.338 65000 -22736.025 -22736.025 -22912.729 -22912.729 341.84597 341.84597 60730.311 60730.311 -1467.969 -1467.969 Loop time of 216.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.398 ns/day, 60.265 hours/ns, 4.609 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 | 215.88 | 215.88 | 215.88 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.08 Output | 0.00018404 | 0.00018404 | 0.00018404 | 0.0 | 0.00 Modify | 0.80766 | 0.80766 | 0.80766 | 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: 310232.0 ave 310232 max 310232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310232 Ave neighs/atom = 77.558000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.508833455051, Press = 0.10451481480991 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.025 -22736.025 -22912.729 -22912.729 341.84597 341.84597 60730.311 60730.311 -1467.969 -1467.969 66000 -22734.224 -22734.224 -22907.383 -22907.383 334.98669 334.98669 60717.08 60717.08 -181.00673 -181.00673 Loop time of 212.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.065 hours/ns, 4.703 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 | 211.59 | 211.59 | 211.59 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.08 Output | 0.00018116 | 0.00018116 | 0.00018116 | 0.0 | 0.00 Modify | 0.78261 | 0.78261 | 0.78261 | 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: 310232.0 ave 310232 max 310232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310232 Ave neighs/atom = 77.558000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491212738913, Press = -0.539407986377715 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22734.224 -22734.224 -22907.383 -22907.383 334.98669 334.98669 60717.08 60717.08 -181.00673 -181.00673 67000 -22740.641 -22740.641 -22908.152 -22908.152 324.05981 324.05981 60711.006 60711.006 -155.11973 -155.11973 Loop time of 218.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.395 ns/day, 60.714 hours/ns, 4.575 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 | 217.49 | 217.49 | 217.49 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.08 Output | 0.00068065 | 0.00068065 | 0.00068065 | 0.0 | 0.00 Modify | 0.81104 | 0.81104 | 0.81104 | 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: 310088.0 ave 310088 max 310088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310088 Ave neighs/atom = 77.522000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450129173353, Press = 0.158052691363724 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22740.641 -22740.641 -22908.152 -22908.152 324.05981 324.05981 60711.006 60711.006 -155.11973 -155.11973 68000 -22734.879 -22734.879 -22910.184 -22910.184 339.14055 339.14055 60737.426 60737.426 -1477.9736 -1477.9736 Loop time of 224.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.385 ns/day, 62.272 hours/ns, 4.461 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 | 223.07 | 223.07 | 223.07 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17004 | 0.17004 | 0.17004 | 0.0 | 0.08 Output | 0.00022608 | 0.00022608 | 0.00022608 | 0.0 | 0.00 Modify | 0.83646 | 0.83646 | 0.83646 | 0.0 | 0.37 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: 310212.0 ave 310212 max 310212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310212 Ave neighs/atom = 77.553000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431639941939, Press = -0.287515471163996 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22734.879 -22734.879 -22910.184 -22910.184 339.14055 339.14055 60737.426 60737.426 -1477.9736 -1477.9736 69000 -22737.782 -22737.782 -22907.498 -22907.498 328.32692 328.32692 60687.79 60687.79 1015.833 1015.833 Loop time of 208.725 on 1 procs for 1000 steps with 4000 atoms Performance: 0.414 ns/day, 57.979 hours/ns, 4.791 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 | 207.69 | 207.69 | 207.69 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.164 | 0.164 | 0.164 | 0.0 | 0.08 Output | 0.0001788 | 0.0001788 | 0.0001788 | 0.0 | 0.00 Modify | 0.77052 | 0.77052 | 0.77052 | 0.0 | 0.37 Other | | 0.1026 | | | 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: 310090.0 ave 310090 max 310090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310090 Ave neighs/atom = 77.522500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404469648238, Press = 0.111955314282036 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22737.782 -22737.782 -22907.498 -22907.498 328.32692 328.32692 60687.79 60687.79 1015.833 1015.833 70000 -22732.428 -22732.428 -22904.09 -22904.09 332.09159 332.09159 60748.512 60748.512 -1186.3338 -1186.3338 Loop time of 203.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.488 hours/ns, 4.917 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 | 202.37 | 202.37 | 202.37 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15756 | 0.15756 | 0.15756 | 0.0 | 0.08 Output | 0.00018346 | 0.00018346 | 0.00018346 | 0.0 | 0.00 Modify | 0.73269 | 0.73269 | 0.73269 | 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: 310090.0 ave 310090 max 310090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310090 Ave neighs/atom = 77.522500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408074268921, Press = -0.286653343594235 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22732.428 -22732.428 -22904.09 -22904.09 332.09159 332.09159 60748.512 60748.512 -1186.3338 -1186.3338 71000 -22736.94 -22736.94 -22907.939 -22907.939 330.81065 330.81065 60723.344 60723.344 -612.15118 -612.15118 Loop time of 219.173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.394 ns/day, 60.881 hours/ns, 4.563 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 | 218.09 | 218.09 | 218.09 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.08 Output | 0.00022415 | 0.00022415 | 0.00022415 | 0.0 | 0.00 Modify | 0.80889 | 0.80889 | 0.80889 | 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: 309978.0 ave 309978 max 309978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309978 Ave neighs/atom = 77.494500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42609687932, Press = -0.834808951866578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.94 -22736.94 -22907.939 -22907.939 330.81065 330.81065 60723.344 60723.344 -612.15118 -612.15118 72000 -22740.01 -22740.01 -22910.142 -22910.142 329.13061 329.13061 60665.728 60665.728 1834.167 1834.167 Loop time of 193.146 on 1 procs for 1000 steps with 4000 atoms Performance: 0.447 ns/day, 53.652 hours/ns, 5.177 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 | 192.22 | 192.22 | 192.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.08 Output | 0.00022993 | 0.00022993 | 0.00022993 | 0.0 | 0.00 Modify | 0.68298 | 0.68298 | 0.68298 | 0.0 | 0.35 Other | | 0.09506 | | | 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: 310112.0 ave 310112 max 310112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310112 Ave neighs/atom = 77.528000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425480879494, Press = 0.116768221990351 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22740.01 -22740.01 -22910.142 -22910.142 329.13061 329.13061 60665.728 60665.728 1834.167 1834.167 73000 -22738.88 -22738.88 -22910.896 -22910.896 332.77658 332.77658 60737.066 60737.066 -1561.2738 -1561.2738 Loop time of 215.052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.737 hours/ns, 4.650 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 | 213.99 | 213.99 | 213.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16281 | 0.16281 | 0.16281 | 0.0 | 0.08 Output | 0.00018305 | 0.00018305 | 0.00018305 | 0.0 | 0.00 Modify | 0.79079 | 0.79079 | 0.79079 | 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: 310222.0 ave 310222 max 310222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310222 Ave neighs/atom = 77.555500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430928178894, Press = -0.0964931662729042 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22738.88 -22738.88 -22910.896 -22910.896 332.77658 332.77658 60737.066 60737.066 -1561.2738 -1561.2738 74000 -22743.322 -22743.322 -22913.726 -22913.726 329.65743 329.65743 60629.619 60629.619 3077.0134 3077.0134 Loop time of 203.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.425 ns/day, 56.422 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 | 202.12 | 202.12 | 202.12 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15625 | 0.15625 | 0.15625 | 0.0 | 0.08 Output | 0.00018812 | 0.00018812 | 0.00018812 | 0.0 | 0.00 Modify | 0.73746 | 0.73746 | 0.73746 | 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: 310164.0 ave 310164 max 310164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310164 Ave neighs/atom = 77.541000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.392485613651, Press = -0.3998136314702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22743.322 -22743.322 -22913.726 -22913.726 329.65743 329.65743 60629.619 60629.619 3077.0134 3077.0134 75000 -22736.548 -22736.548 -22906.106 -22906.106 328.02192 328.02192 60689.336 60689.336 1103.6187 1103.6187 Loop time of 189.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.712 hours/ns, 5.270 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 | 188.85 | 188.85 | 188.85 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.08 Output | 0.00018317 | 0.00018317 | 0.00018317 | 0.0 | 0.00 Modify | 0.66663 | 0.66663 | 0.66663 | 0.0 | 0.35 Other | | 0.09363 | | | 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: 310392.0 ave 310392 max 310392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310392 Ave neighs/atom = 77.598000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.374788843347, Press = 0.765253092859711 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.548 -22736.548 -22906.106 -22906.106 328.02192 328.02192 60689.336 60689.336 1103.6187 1103.6187 76000 -22740.504 -22740.504 -22910.603 -22910.603 329.06859 329.06859 60709.273 60709.273 -306.28319 -306.28319 Loop time of 199.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.370 hours/ns, 5.017 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 | 198.36 | 198.36 | 198.36 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.155 | 0.155 | 0.155 | 0.0 | 0.08 Output | 0.00022635 | 0.00022635 | 0.00022635 | 0.0 | 0.00 Modify | 0.71715 | 0.71715 | 0.71715 | 0.0 | 0.36 Other | | 0.09671 | | | 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: 309922.0 ave 309922 max 309922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309922 Ave neighs/atom = 77.480500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.374112501271, Press = -0.0922916915175164 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22740.504 -22740.504 -22910.603 -22910.603 329.06859 329.06859 60709.273 60709.273 -306.28319 -306.28319 77000 -22735.425 -22735.425 -22910.134 -22910.134 337.98621 337.98621 60707.406 60707.406 -70.24633 -70.24633 Loop time of 205.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 56.969 hours/ns, 4.876 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.09 | 204.09 | 204.09 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15806 | 0.15806 | 0.15806 | 0.0 | 0.08 Output | 0.00017851 | 0.00017851 | 0.00017851 | 0.0 | 0.00 Modify | 0.74294 | 0.74294 | 0.74294 | 0.0 | 0.36 Other | | 0.09973 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310146.0 ave 310146 max 310146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310146 Ave neighs/atom = 77.536500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377051130092, Press = -0.367898763025907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22735.425 -22735.425 -22910.134 -22910.134 337.98621 337.98621 60707.406 60707.406 -70.24633 -70.24633 78000 -22740.676 -22740.676 -22909.785 -22909.785 327.15436 327.15436 60673.517 60673.517 1494.2888 1494.2888 Loop time of 189.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.768 hours/ns, 5.264 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 | 189.05 | 189.05 | 189.05 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14995 | 0.14995 | 0.14995 | 0.0 | 0.08 Output | 0.00022461 | 0.00022461 | 0.00022461 | 0.0 | 0.00 Modify | 0.66755 | 0.66755 | 0.66755 | 0.0 | 0.35 Other | | 0.09467 | | | 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: 310110.0 ave 310110 max 310110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310110 Ave neighs/atom = 77.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373794578318, Press = 0.0702864262190959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22740.676 -22740.676 -22909.785 -22909.785 327.15436 327.15436 60673.517 60673.517 1494.2888 1494.2888 79000 -22736.405 -22736.405 -22909.867 -22909.867 335.57455 335.57455 60729.84 60729.84 -1000.3317 -1000.3317 Loop time of 213.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.406 ns/day, 59.184 hours/ns, 4.693 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 | 212 | 212 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.08 Output | 0.00018185 | 0.00018185 | 0.00018185 | 0.0 | 0.00 Modify | 0.78819 | 0.78819 | 0.78819 | 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: 310208.0 ave 310208 max 310208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310208 Ave neighs/atom = 77.552000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.372679655464, Press = -0.352877799135241 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.405 -22736.405 -22909.867 -22909.867 335.57455 335.57455 60729.84 60729.84 -1000.3317 -1000.3317 80000 -22736.45 -22736.45 -22911.214 -22911.214 338.09227 338.09227 60676.377 60676.377 1215.8366 1215.8366 Loop time of 189.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.455 ns/day, 52.743 hours/ns, 5.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.96 | 188.96 | 188.96 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15228 | 0.15228 | 0.15228 | 0.0 | 0.08 Output | 0.00018327 | 0.00018327 | 0.00018327 | 0.0 | 0.00 Modify | 0.66732 | 0.66732 | 0.66732 | 0.0 | 0.35 Other | | 0.09409 | | | 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: 310114.0 ave 310114 max 310114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310114 Ave neighs/atom = 77.528500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373026800799, Press = 0.211699257578682 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22736.45 -22736.45 -22911.214 -22911.214 338.09227 338.09227 60676.377 60676.377 1215.8366 1215.8366 81000 -22731.665 -22731.665 -22908.861 -22908.861 342.79682 342.79682 60735.808 60735.808 -1186.3427 -1186.3427 Loop time of 189.506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.456 ns/day, 52.641 hours/ns, 5.277 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 | 188.59 | 188.59 | 188.59 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.08 Output | 0.00022836 | 0.00022836 | 0.00022836 | 0.0 | 0.00 Modify | 0.66898 | 0.66898 | 0.66898 | 0.0 | 0.35 Other | | 0.09368 | | | 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: 310128.0 ave 310128 max 310128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310128 Ave neighs/atom = 77.532000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.40283293046, Press = 0.230222788421911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22731.665 -22731.665 -22908.861 -22908.861 342.79682 342.79682 60735.808 60735.808 -1186.3427 -1186.3427 82000 -22738.247 -22738.247 -22908.468 -22908.468 329.30498 329.30498 60718.427 60718.427 -431.93934 -431.93934 Loop time of 189.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.551 hours/ns, 5.286 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 | 188.27 | 188.27 | 188.27 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.08 Output | 0.00018116 | 0.00018116 | 0.00018116 | 0.0 | 0.00 Modify | 0.66739 | 0.66739 | 0.66739 | 0.0 | 0.35 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: 309962.0 ave 309962 max 309962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309962 Ave neighs/atom = 77.490500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.381219778966, Press = -0.39867528430947 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22738.247 -22738.247 -22908.468 -22908.468 329.30498 329.30498 60718.427 60718.427 -431.93934 -431.93934 83000 -22734.533 -22734.533 -22908.168 -22908.168 335.9091 335.9091 60629.184 60629.184 3756.1335 3756.1335 Loop time of 200.797 on 1 procs for 1000 steps with 4000 atoms Performance: 0.430 ns/day, 55.777 hours/ns, 4.980 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 | 199.82 | 199.82 | 199.82 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1559 | 0.1559 | 0.1559 | 0.0 | 0.08 Output | 0.00022432 | 0.00022432 | 0.00022432 | 0.0 | 0.00 Modify | 0.72466 | 0.72466 | 0.72466 | 0.0 | 0.36 Other | | 0.09891 | | | 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: 310096.0 ave 310096 max 310096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310096 Ave neighs/atom = 77.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.36819520007, Press = 0.404621577890207 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 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 -22734.533 -22734.533 -22908.168 -22908.168 335.9091 335.9091 60629.184 60629.184 3756.1335 3756.1335 84000 -22736.656 -22736.656 -22908.73 -22908.73 332.88878 332.88878 60742.81 60742.81 -1632.8423 -1632.8423 Loop time of 199.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.434 ns/day, 55.297 hours/ns, 5.023 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 | 198.1 | 198.1 | 198.1 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.08 Output | 0.00018071 | 0.00018071 | 0.00018071 | 0.0 | 0.00 Modify | 0.71863 | 0.71863 | 0.71863 | 0.0 | 0.36 Other | | 0.09935 | | | 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: 310100.0 ave 310100 max 310100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310100 Ave neighs/atom = 77.525000 Neighbor list builds = 0 Dangerous builds = 0 60708.6299189502 LAMMPS calculation completed