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 = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499858 40.499858 40.499858) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499858 40.499858 40.499858) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66429.4275360972 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_022920256108_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 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13240.336 -13240.336 -13412.545 -13412.545 333.15 333.15 66429.428 66429.428 2768.933 2768.933 1000 -13050.072 -13050.072 -13227.363 -13227.363 342.98008 342.98008 67525.527 67525.527 456.07617 456.07617 Loop time of 225.391 on 1 procs for 1000 steps with 4000 atoms Performance: 0.383 ns/day, 62.609 hours/ns, 4.437 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 | 224.5 | 224.5 | 224.5 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1109 | 0.1109 | 0.1109 | 0.0 | 0.05 Output | 0.00022453 | 0.00022453 | 0.00022453 | 0.0 | 0.00 Modify | 0.6879 | 0.6879 | 0.6879 | 0.0 | 0.31 Other | | 0.09547 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813.00 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000.0 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54.000000 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 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13050.072 -13050.072 -13227.363 -13227.363 342.98008 342.98008 67525.527 67525.527 456.07617 456.07617 2000 -13067.536 -13067.536 -13236.324 -13236.324 326.53289 326.53289 67551.882 67551.882 -361.54202 -361.54202 Loop time of 236.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.574 hours/ns, 4.236 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 | 235.17 | 235.17 | 235.17 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1154 | 0.1154 | 0.1154 | 0.0 | 0.05 Output | 0.0002598 | 0.0002598 | 0.0002598 | 0.0 | 0.00 Modify | 0.68044 | 0.68044 | 0.68044 | 0.0 | 0.29 Other | | 0.09592 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4085.00 ave 4085 max 4085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214298.0 ave 214298 max 214298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214298 Ave neighs/atom = 53.574500 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 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13067.536 -13067.536 -13236.324 -13236.324 326.53289 326.53289 67551.882 67551.882 -361.54202 -361.54202 3000 -13059.403 -13059.403 -13231.177 -13231.177 332.30839 332.30839 67580.537 67580.537 -335.21964 -335.21964 Loop time of 237.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.937 hours/ns, 4.213 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 | 236.48 | 236.48 | 236.48 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 0.05 Output | 0.00021085 | 0.00021085 | 0.00021085 | 0.0 | 0.00 Modify | 0.68478 | 0.68478 | 0.68478 | 0.0 | 0.29 Other | | 0.09693 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214556.0 ave 214556 max 214556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214556 Ave neighs/atom = 53.639000 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 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13059.403 -13059.403 -13231.177 -13231.177 332.30839 332.30839 67580.537 67580.537 -335.21964 -335.21964 4000 -13061.729 -13061.729 -13234.327 -13234.327 333.90293 333.90293 67544.344 67544.344 -131.33667 -131.33667 Loop time of 235.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.428 hours/ns, 4.246 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 | 234.65 | 234.65 | 234.65 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11464 | 0.11464 | 0.11464 | 0.0 | 0.05 Output | 0.00027504 | 0.00027504 | 0.00027504 | 0.0 | 0.00 Modify | 0.67558 | 0.67558 | 0.67558 | 0.0 | 0.29 Other | | 0.09603 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4079.00 ave 4079 max 4079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214430.0 ave 214430 max 214430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214430 Ave neighs/atom = 53.607500 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 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13061.729 -13061.729 -13234.327 -13234.327 333.90293 333.90293 67544.344 67544.344 -131.33667 -131.33667 5000 -13063.124 -13063.124 -13232.456 -13232.456 327.58322 327.58322 67481.067 67481.067 482.92758 482.92758 Loop time of 234.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.033 hours/ns, 4.271 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 | 233.23 | 233.23 | 233.23 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.05 Output | 0.00017865 | 0.00017865 | 0.00017865 | 0.0 | 0.00 Modify | 0.6762 | 0.6762 | 0.6762 | 0.0 | 0.29 Other | | 0.09561 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036.00 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214412.0 ave 214412 max 214412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214412 Ave neighs/atom = 53.603000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.000617457756, Press = -89.5970939464476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13063.124 -13063.124 -13232.456 -13232.456 327.58322 327.58322 67481.067 67481.067 482.92758 482.92758 6000 -13060.49 -13060.49 -13231.194 -13231.194 330.23812 330.23812 67453.278 67453.278 834.62409 834.62409 Loop time of 235.093 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.304 hours/ns, 4.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.18 | 234.18 | 234.18 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1161 | 0.1161 | 0.1161 | 0.0 | 0.05 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.70139 | 0.70139 | 0.70139 | 0.0 | 0.30 Other | | 0.09551 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103.00 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214404.0 ave 214404 max 214404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214404 Ave neighs/atom = 53.601000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702506694223, Press = 27.734359759592 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13060.49 -13060.49 -13231.194 -13231.194 330.23812 330.23812 67453.278 67453.278 834.62409 834.62409 7000 -13062.117 -13062.117 -13234.2 -13234.2 332.90588 332.90588 67578.814 67578.814 -438.60131 -438.60131 Loop time of 231.904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.418 hours/ns, 4.312 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 | 231.01 | 231.01 | 231.01 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.05 Output | 0.00017925 | 0.00017925 | 0.00017925 | 0.0 | 0.00 Modify | 0.68667 | 0.68667 | 0.68667 | 0.0 | 0.30 Other | | 0.095 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075.00 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214516.0 ave 214516 max 214516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214516 Ave neighs/atom = 53.629000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.150834614262, Press = 27.3639655161722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13062.117 -13062.117 -13234.2 -13234.2 332.90588 332.90588 67578.814 67578.814 -438.60131 -438.60131 8000 -13060.573 -13060.573 -13234.569 -13234.569 336.6059 336.6059 67637.645 67637.645 -973.16211 -973.16211 Loop time of 239.451 on 1 procs for 1000 steps with 4000 atoms Performance: 0.361 ns/day, 66.514 hours/ns, 4.176 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 | 238.52 | 238.52 | 238.52 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.05 Output | 0.00017635 | 0.00017635 | 0.00017635 | 0.0 | 0.00 Modify | 0.718 | 0.718 | 0.718 | 0.0 | 0.30 Other | | 0.09724 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036.00 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214470.0 ave 214470 max 214470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214470 Ave neighs/atom = 53.617500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707032512426, Press = 4.25722967738431 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13060.573 -13060.573 -13234.569 -13234.569 336.6059 336.6059 67637.645 67637.645 -973.16211 -973.16211 9000 -13069.809 -13069.809 -13237.597 -13237.597 324.59606 324.59606 67544.815 67544.815 -342.00254 -342.00254 Loop time of 232.319 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.533 hours/ns, 4.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.42 | 231.42 | 231.42 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 0.05 Output | 0.00018078 | 0.00018078 | 0.00018078 | 0.0 | 0.00 Modify | 0.69222 | 0.69222 | 0.69222 | 0.0 | 0.30 Other | | 0.09626 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067.00 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214424.0 ave 214424 max 214424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214424 Ave neighs/atom = 53.606000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.544186428512, Press = -3.44240843401432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13069.809 -13069.809 -13237.597 -13237.597 324.59606 324.59606 67544.815 67544.815 -342.00254 -342.00254 10000 -13057.688 -13057.688 -13232.178 -13232.178 337.56339 337.56339 67530.269 67530.269 138.28757 138.28757 Loop time of 236.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.617 hours/ns, 4.233 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 | 235.31 | 235.31 | 235.31 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.05 Output | 0.00022212 | 0.00022212 | 0.00022212 | 0.0 | 0.00 Modify | 0.69858 | 0.69858 | 0.69858 | 0.0 | 0.30 Other | | 0.09652 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056.00 ave 4056 max 4056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214634.0 ave 214634 max 214634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214634 Ave neighs/atom = 53.658500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.412389132925, Press = -3.41904643667839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13057.688 -13057.688 -13232.178 -13232.178 337.56339 337.56339 67530.269 67530.269 138.28757 138.28757 11000 -13065.51 -13065.51 -13234.804 -13234.804 327.50968 327.50968 67432.585 67432.585 853.78587 853.78587 Loop time of 237.032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.842 hours/ns, 4.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.11 | 236.11 | 236.11 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11568 | 0.11568 | 0.11568 | 0.0 | 0.05 Output | 0.00017581 | 0.00017581 | 0.00017581 | 0.0 | 0.00 Modify | 0.70869 | 0.70869 | 0.70869 | 0.0 | 0.30 Other | | 0.09685 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214436.0 ave 214436 max 214436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214436 Ave neighs/atom = 53.609000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.510253827431, Press = 0.419239697514707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13065.51 -13065.51 -13234.804 -13234.804 327.50968 327.50968 67432.585 67432.585 853.78587 853.78587 12000 -13061.761 -13061.761 -13233.423 -13233.423 332.09267 332.09267 67437.573 67437.573 871.55478 871.55478 Loop time of 237.863 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.073 hours/ns, 4.204 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 | 236.93 | 236.93 | 236.93 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11586 | 0.11586 | 0.11586 | 0.0 | 0.05 Output | 0.00017759 | 0.00017759 | 0.00017759 | 0.0 | 0.00 Modify | 0.71774 | 0.71774 | 0.71774 | 0.0 | 0.30 Other | | 0.09736 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4085.00 ave 4085 max 4085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214622.0 ave 214622 max 214622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214622 Ave neighs/atom = 53.655500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730595504136, Press = 10.5374680479566 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13061.761 -13061.761 -13233.423 -13233.423 332.09267 332.09267 67437.573 67437.573 871.55478 871.55478 13000 -13060.48 -13060.48 -13234.721 -13234.721 337.08073 337.08073 67655.388 67655.388 -1168.8904 -1168.8904 Loop time of 233.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.751 hours/ns, 4.290 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 | 232.21 | 232.21 | 232.21 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11216 | 0.11216 | 0.11216 | 0.0 | 0.05 Output | 0.00017862 | 0.00017862 | 0.00017862 | 0.0 | 0.00 Modify | 0.68258 | 0.68258 | 0.68258 | 0.0 | 0.29 Other | | 0.09542 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061.00 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214630.0 ave 214630 max 214630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214630 Ave neighs/atom = 53.657500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905421303564, Press = 6.7626454925875 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13060.48 -13060.48 -13234.721 -13234.721 337.08073 337.08073 67655.388 67655.388 -1168.8904 -1168.8904 14000 -13061.683 -13061.683 -13232.915 -13232.915 331.25976 331.25976 67615.295 67615.295 -759.64565 -759.64565 Loop time of 242.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.356 ns/day, 67.345 hours/ns, 4.125 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 | 241.5 | 241.5 | 241.5 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.05 Output | 0.00017775 | 0.00017775 | 0.00017775 | 0.0 | 0.00 Modify | 0.73265 | 0.73265 | 0.73265 | 0.0 | 0.30 Other | | 0.09716 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046.00 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214404.0 ave 214404 max 214404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214404 Ave neighs/atom = 53.601000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.181307553743, Press = -0.953500606222752 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13061.683 -13061.683 -13232.915 -13232.915 331.25976 331.25976 67615.295 67615.295 -759.64565 -759.64565 15000 -13064.814 -13064.814 -13234.67 -13234.67 328.59802 328.59802 67526.958 67526.958 -21.527548 -21.527548 Loop time of 236.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.749 hours/ns, 4.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.78 | 235.78 | 235.78 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.05 Output | 0.00017692 | 0.00017692 | 0.00017692 | 0.0 | 0.00 Modify | 0.7053 | 0.7053 | 0.7053 | 0.0 | 0.30 Other | | 0.09633 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032.00 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214472.0 ave 214472 max 214472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214472 Ave neighs/atom = 53.618000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323262229128, Press = -1.22424269747105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13064.814 -13064.814 -13234.67 -13234.67 328.59802 328.59802 67526.958 67526.958 -21.527548 -21.527548 16000 -13058.009 -13058.009 -13233.382 -13233.382 339.27259 339.27259 67495.142 67495.142 417.88972 417.88972 Loop time of 235.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.533 hours/ns, 4.239 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 | 235.01 | 235.01 | 235.01 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.05 Output | 0.00023366 | 0.00023366 | 0.00023366 | 0.0 | 0.00 Modify | 0.69902 | 0.69902 | 0.69902 | 0.0 | 0.30 Other | | 0.09559 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4073.00 ave 4073 max 4073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214464.0 ave 214464 max 214464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214464 Ave neighs/atom = 53.616000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388776175824, Press = -0.189794104570656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13058.009 -13058.009 -13233.382 -13233.382 339.27259 339.27259 67495.142 67495.142 417.88972 417.88972 17000 -13068.971 -13068.971 -13237.124 -13237.124 325.30307 325.30307 67399.197 67399.197 1018.8741 1018.8741 Loop time of 234.488 on 1 procs for 1000 steps with 4000 atoms Performance: 0.368 ns/day, 65.135 hours/ns, 4.265 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 | 233.59 | 233.59 | 233.59 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11338 | 0.11338 | 0.11338 | 0.0 | 0.05 Output | 0.0001754 | 0.0001754 | 0.0001754 | 0.0 | 0.00 Modify | 0.69256 | 0.69256 | 0.69256 | 0.0 | 0.30 Other | | 0.0954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074.00 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214534.0 ave 214534 max 214534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214534 Ave neighs/atom = 53.633500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.300234367262, Press = 2.13136853795933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13068.971 -13068.971 -13237.124 -13237.124 325.30307 325.30307 67399.197 67399.197 1018.8741 1018.8741 18000 -13059.864 -13059.864 -13233.724 -13233.724 336.34241 336.34241 67530.403 67530.403 34.092955 34.092955 Loop time of 237.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.855 hours/ns, 4.218 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 | 236.16 | 236.16 | 236.16 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 0.05 Output | 0.00029021 | 0.00029021 | 0.00029021 | 0.0 | 0.00 Modify | 0.70859 | 0.70859 | 0.70859 | 0.0 | 0.30 Other | | 0.09688 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106.00 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214648.0 ave 214648 max 214648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214648 Ave neighs/atom = 53.662000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207817622311, Press = 5.33245313862808 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13059.864 -13059.864 -13233.724 -13233.724 336.34241 336.34241 67530.403 67530.403 34.092955 34.092955 19000 -13061.761 -13061.761 -13233.33 -13233.33 331.91272 331.91272 67635.003 67635.003 -965.80033 -965.80033 Loop time of 237.994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.109 hours/ns, 4.202 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 | 237.07 | 237.07 | 237.07 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11575 | 0.11575 | 0.11575 | 0.0 | 0.05 Output | 0.00022536 | 0.00022536 | 0.00022536 | 0.0 | 0.00 Modify | 0.71486 | 0.71486 | 0.71486 | 0.0 | 0.30 Other | | 0.09648 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064.00 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214486.0 ave 214486 max 214486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214486 Ave neighs/atom = 53.621500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.185222770312, Press = 1.7510405735617 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13061.761 -13061.761 -13233.33 -13233.33 331.91272 331.91272 67635.003 67635.003 -965.80033 -965.80033 20000 -13060.109 -13060.109 -13233.273 -13233.273 334.99722 334.99722 67604.003 67604.003 -638.02064 -638.02064 Loop time of 236.51 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.697 hours/ns, 4.228 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 | 235.59 | 235.59 | 235.59 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11472 | 0.11472 | 0.11472 | 0.0 | 0.05 Output | 0.00017475 | 0.00017475 | 0.00017475 | 0.0 | 0.00 Modify | 0.70846 | 0.70846 | 0.70846 | 0.0 | 0.30 Other | | 0.09633 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063.00 ave 4063 max 4063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214408.0 ave 214408 max 214408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214408 Ave neighs/atom = 53.602000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.195948305101, Press = -0.633633267355578 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13060.109 -13060.109 -13233.273 -13233.273 334.99722 334.99722 67604.003 67604.003 -638.02064 -638.02064 21000 -13062.377 -13062.377 -13234.146 -13234.146 332.29919 332.29919 67522.589 67522.589 66.417526 66.417526 Loop time of 232.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.716 hours/ns, 4.292 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 | 232.08 | 232.08 | 232.08 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11412 | 0.11412 | 0.11412 | 0.0 | 0.05 Output | 0.00022867 | 0.00022867 | 0.00022867 | 0.0 | 0.00 Modify | 0.6913 | 0.6913 | 0.6913 | 0.0 | 0.30 Other | | 0.09544 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4088.00 ave 4088 max 4088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214526.0 ave 214526 max 214526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214526 Ave neighs/atom = 53.631500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.151431278018, Press = -1.34754518434294 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13062.377 -13062.377 -13234.146 -13234.146 332.29919 332.29919 67522.589 67522.589 66.417526 66.417526 22000 -13058.454 -13058.454 -13234.275 -13234.275 340.13745 340.13745 67447.265 67447.265 873.48407 873.48407 Loop time of 235.374 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.382 hours/ns, 4.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.46 | 234.46 | 234.46 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11499 | 0.11499 | 0.11499 | 0.0 | 0.05 Output | 0.0002241 | 0.0002241 | 0.0002241 | 0.0 | 0.00 Modify | 0.70699 | 0.70699 | 0.70699 | 0.0 | 0.30 Other | | 0.09652 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4045.00 ave 4045 max 4045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214542.0 ave 214542 max 214542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # eighbors = 214768 Ave neighs/atom = 53.692000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742528173297, Press = -0.638934994693711 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13083.295 -13083.295 -13244.824 -13244.824 312.48773 312.48773 67398.896 67398.896 627.11084 627.11084 23000 -13083.98 -13083.98 -13247.196 -13247.196 315.75239 315.75239 67483.094 67483.094 -213.66033 -213.66033 Loop time of 233.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.370 ns/day, 64.914 hours/ns, 4.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.78 | 232.78 | 232.78 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11131 | 0.11131 | 0.11131 | 0.0 | 0.05 Output | 0.00017733 | 0.00017733 | 0.00017733 | 0.0 | 0.00 Modify | 0.70439 | 0.70439 | 0.70439 | 0.0 | 0.30 Other | | 0.09482 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075.00 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214794.0 ave 214794 max 214794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214794 Ave neighs/atom = 53.698500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.664222881837, Press = 0.0339189342097113 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13083.98 -13083.98 -13247.196 -13247.196 315.75239 315.75239 67483.094 67483.094 -213.66033 -213.66033 24000 -13085.432 -13085.432 -13248.155 -13248.155 314.79841 314.79841 67477.072 67477.072 -244.40508 -244.40508 Loop time of 232.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.671 hours/ns, 4.295 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.92 | 231.92 | 231.92 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.05 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.69018 | 0.69018 | 0.69018 | 0.0 | 0.30 Other | | 0.09448 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4003.00 ave 4003 max 4003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214844.0 ave 214844 max 214844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214844 Ave neighs/atom = 53.711000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.706166731797, Press = -1.27537459626782 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13085.432 -13085.432 -13248.155 -13248.155 314.79841 314.79841 67477.072 67477.072 -244.40508 -244.40508 25000 -13081.488 -13081.488 -13241.786 -13241.786 310.10728 310.10728 67457.811 67457.811 150.85728 150.85728 Loop time of 233.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.370 ns/day, 64.790 hours/ns, 4.287 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 | 232.35 | 232.35 | 232.35 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11028 | 0.11028 | 0.11028 | 0.0 | 0.05 Output | 0.00017975 | 0.00017975 | 0.00017975 | 0.0 | 0.00 Modify | 0.69518 | 0.69518 | 0.69518 | 0.0 | 0.30 Other | | 0.09465 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068.00 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738.0 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 53.684500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.684974448197, Press = -0.990733473215337 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13081.488 -13081.488 -13241.786 -13241.786 310.10728 310.10728 67457.811 67457.811 150.85728 150.85728 26000 -13089.191 -13089.191 -13245.991 -13245.991 303.33855 303.33855 67435.258 67435.258 163.17728 163.17728 Loop time of 232.882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.371 ns/day, 64.690 hours/ns, 4.294 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 | 231.98 | 231.98 | 231.98 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.05 Output | 0.00018094 | 0.00018094 | 0.00018094 | 0.0 | 0.00 Modify | 0.69425 | 0.69425 | 0.69425 | 0.0 | 0.30 Other | | 0.0948 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4069.00 ave 4069 max 4069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214742.0 ave 214742 max 214742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214742 Ave neighs/atom = 53.685500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.63174172548, Press = -0.826406754427011 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13089.191 -13089.191 -13245.991 -13245.991 303.33855 303.33855 67435.258 67435.258 163.17728 163.17728 27000 -13081.273 -13081.273 -13245.461 -13245.461 317.63226 317.63226 67457.215 67457.215 59.219768 59.219768 Loop time of 235.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.366 ns/day, 65.507 hours/ns, 4.240 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 | 234.91 | 234.91 | 234.91 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11268 | 0.11268 | 0.11268 | 0.0 | 0.05 Output | 0.00017876 | 0.00017876 | 0.00017876 | 0.0 | 0.00 Modify | 0.71137 | 0.71137 | 0.71137 | 0.0 | 0.30 Other | | 0.09569 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072.00 ave 4072 max 4072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214766.0 ave 214766 max 214766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214766 Ave neighs/atom = 53.691500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.607607883966, Press = -0.928665677609717 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13081.273 -13081.273 -13245.461 -13245.461 317.63226 317.63226 67457.215 67457.215 59.219768 59.219768 28000 -13086.917 -13086.917 -13248.84 -13248.84 313.25127 313.25127 67454.799 67454.799 -57.032352 -57.032352 Loop time of 233.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.370 ns/day, 64.912 hours/ns, 4.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.77 | 232.77 | 232.77 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.05 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.70742 | 0.70742 | 0.70742 | 0.0 | 0.30 Other | | 0.09545 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105.00 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214752.0 ave 214752 max 214752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214752 Ave neighs/atom = 53.688000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.55548722652, Press = -0.207668270766645 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13086.917 -13086.917 -13248.84 -13248.84 313.25127 313.25127 67454.799 67454.799 -57.032352 -57.032352 29000 -13081.71 -13081.71 -13244.915 -13244.915 315.73168 315.73168 67526.826 67526.826 -547.18094 -547.18094 Loop time of 230.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.116 hours/ns, 4.332 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 | 229.92 | 229.92 | 229.92 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.05 Output | 0.00018025 | 0.00018025 | 0.00018025 | 0.0 | 0.00 Modify | 0.69019 | 0.69019 | 0.69019 | 0.0 | 0.30 Other | | 0.09449 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4086.00 ave 4086 max 4086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214760.0 ave 214760 max 214760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214760 Ave neighs/atom = 53.690000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.57019234657, Press = -1.51662536494218 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13081.71 -13081.71 -13244.915 -13244.915 315.73168 315.73168 67526.826 67526.826 -547.18094 -547.18094 30000 -13082.31 -13082.31 -13244.239 -13244.239 313.2631 313.2631 67369.04 67369.04 962.95787 962.95787 Loop time of 235.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.367 ns/day, 65.396 hours/ns, 4.248 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.51 | 234.51 | 234.51 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11027 | 0.11027 | 0.11027 | 0.0 | 0.05 Output | 0.00044797 | 0.00044797 | 0.00044797 | 0.0 | 0.00 Modify | 0.70711 | 0.70711 | 0.70711 | 0.0 | 0.30 Other | | 0.09562 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056.00 ave 4056 max 4056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214684.0 ave 214684 max 214684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214684 Ave neighs/atom = 53.671000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.596680038497, Press = -1.44085868014693 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.146 | 4.146 | 4.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13082.31 -13082.31 -13244.239 -13244.239 313.2631 313.2631 67369.04 67369.04 962.95787 962.95787 31000 -13077.901 -13077.901 -13241.484 -13241.484 316.46187 316.46187 67471.526 67471.526 147.86135 147.86135 Loop time of 234.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.104 hours/ns, 4.267 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 | 233.47 | 233.47 | 233.47 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.05 Output | 0.00017898 | 0.00017898 | 0.00017898 | 0.0 | 0.00 Modify | 0.70214 | 0.70214 | 0.70214 | 0.0 | 0.30 Other | | 0.09548 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738.0 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 53.684500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.649387453788, Press = 1.34523540991638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13077.901 -13077.901 -13241.484 -13241.484 316.46187 316.46187 67471.526 67471.526 147.86135 147.86135 32000 -13084.839 -13084.839 -13244.969 -13244.969 309.78204 309.78204 67544.569 67544.569 -756.76618 -756.76618 Loop time of 234.071 on 1 procs for 1000 steps with 4000 atoms Performance: 0.369 ns/day, 65.020 hours/ns, 4.272 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 | 233.16 | 233.16 | 233.16 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.05 Output | 0.00017744 | 0.00017744 | 0.00017744 | 0.0 | 0.00 Modify | 0.70903 | 0.70903 | 0.70903 | 0.0 | 0.30 Other | | 0.09499 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061.00 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214626.0 ave 214626 max 214626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214626 Ave neighs/atom = 53.656500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747618667025, Press = -1.30366903675686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13084.839 -13084.839 -13244.969 -13244.969 309.78204 309.78204 67544.569 67544.569 -756.76618 -756.76618 33000 -13081.223 -13081.223 -13243.889 -13243.889 314.68816 314.68816 67439.827 67439.827 291.59954 291.59954 Loop time of 231.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.255 hours/ns, 4.323 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 | 230.42 | 230.42 | 230.42 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10975 | 0.10975 | 0.10975 | 0.0 | 0.05 Output | 0.00018005 | 0.00018005 | 0.00018005 | 0.0 | 0.00 Modify | 0.69638 | 0.69638 | 0.69638 | 0.0 | 0.30 Other | | 0.09497 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4049.00 ave 4049 max 4049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214644.0 ave 214644 max 214644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214644 Ave neighs/atom = 53.661000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.759655135057, Press = -1.11281432422432 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13081.223 -13081.223 -13243.889 -13243.889 314.68816 314.68816 67439.827 67439.827 291.59954 291.59954 34000 -13083.913 -13083.913 -13245.59 -13245.59 312.77501 312.77501 67451.49 67451.49 98.611477 98.611477 Loop time of 232.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.372 ns/day, 64.547 hours/ns, 4.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 231.47 | 231.47 | 231.47 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.05 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.69553 | 0.69553 | 0.69553 | 0.0 | 0.30 Other | | 0.09417 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072.00 ave 4072 max 4072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738.0 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 53.684500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746659293282, Press = -0.26828351532816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13083.913 -13083.913 -13245.59 -13245.59 312.77501 312.77501 67451.49 67451.49 98.611477 98.611477 35000 -13085.781 -13085.781 -13247.197 -13247.197 312.26999 312.26999 67504.612 67504.612 -465.77373 -465.77373 Loop time of 231.019 on 1 procs for 1000 steps with 4000 atoms Performance: 0.374 ns/day, 64.172 hours/ns, 4.329 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 | 230.13 | 230.13 | 230.13 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.05 Output | 0.00017797 | 0.00017797 | 0.00017797 | 0.0 | 0.00 Modify | 0.68901 | 0.68901 | 0.68901 | 0.0 | 0.30 Other | | 0.09381 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041.00 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214770.0 ave 214770 max 214770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214770 Ave neighs/atom = 53.692500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68050741096, Press = -0.833134263935281 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13085.781 -13085.781 -13247.197 -13247.197 312.26999 312.26999 67504.612 67504.612 -465.77373 -465.77373 36000 -13084.421 -13084.421 -13244.862 -13244.862 310.38409 310.38409 67407.897 67407.897 529.94663 529.94663 Loop time of 231.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.373 ns/day, 64.386 hours/ns, 4.314 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 | 230.89 | 230.89 | 230.89 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.05 Output | 0.00018674 | 0.00018674 | 0.00018674 | 0.0 | 0.00 Modify | 0.69328 | 0.69328 | 0.69328 | 0.0 | 0.30 Other | | 0.09474 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027.00 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214664.0 ave 214664 max 214664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214664 Ave neighs/atom = 53.666000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.694352702879, Press = -1.45101395058498 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13084.421 -13084.421 -13244.862 -13244.862 310.38409 310.38409 67407.897 67407.897 529.94663 529.94663 37000 -13081.886 -13081.886 -13243.332 -13243.332 312.3279 312.3279 67412.323 67412.323 598.57402 598.57402 Loop time of 230.182 on 1 procs for 1000 steps with 4000 atoms Performance: 0.375 ns/day, 63.939 hours/ns, 4.344 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 | 229.3 | 229.3 | 229.3 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10925 | 0.10925 | 0.10925 | 0.0 | 0.05 Output | 0.00022959 | 0.00022959 | 0.00022959 | 0.0 | 0.00 Modify | 0.68198 | 0.68198 | 0.68198 | 0.0 | 0.30 Other | | 0.09407 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214806.0 ave 214806 max 214806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214806 Ave neighs/atom = 53.701500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671259842189, Press = 0.399740238964448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13081.886 -13081.886 -13243.332 -13243.332 312.3279 312.3279 67412.323 67412.323 598.57402 598.57402 38000 -13077.446 -13077.446 -13242.619 -13242.619 319.53931 319.53931 67600.698 67600.698 -1104.8793 -1104.8793 Loop time of 229.529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.376 ns/day, 63.758 hours/ns, 4.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 228.64 | 228.64 | 228.64 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.05 Output | 0.00018054 | 0.00018054 | 0.00018054 | 0.0 | 0.00 Modify | 0.68518 | 0.68518 | 0.68518 | 0.0 | 0.30 Other | | 0.09412 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4071.00 ave 4071 max 4071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214790.0 ave 214790 max 214790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214790 Ave neighs/atom = 53.697500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.712986672127, Press = -0.533277509907816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13077.446 -13077.446 -13242.619 -13242.619 319.53931 319.53931 67600.698 67600.698 -1104.8793 -1104.8793 39000 -13083.829 -13083.829 -13245.052 -13245.052 311.89686 311.89686 67443.93 67443.93 217.49839 217.49839 Loop time of 227.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.245 hours/ns, 4.392 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 | 226.81 | 226.81 | 226.81 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10657 | 0.10657 | 0.10657 | 0.0 | 0.05 Output | 0.00017842 | 0.00017842 | 0.00017842 | 0.0 | 0.00 Modify | 0.67416 | 0.67416 | 0.67416 | 0.0 | 0.30 Other | | 0.09369 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029.00 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214624.0 ave 214624 max 214624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214624 Ave neighs/atom = 53.656000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770439079725, Press = -1.59255078047305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13083.829 -13083.829 -13245.052 -13245.052 311.89686 311.89686 67443.93 67443.93 217.49839 217.49839 40000 -13082.385 -13082.385 -13245.436 -13245.436 315.43322 315.43322 67423.302 67423.302 425.67209 425.67209 Loop time of 226.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.798 hours/ns, 4.423 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 | 225.21 | 225.21 | 225.21 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.05 Output | 0.00017183 | 0.00017183 | 0.00017183 | 0.0 | 0.00 Modify | 0.66472 | 0.66472 | 0.66472 | 0.0 | 0.29 Other | | 0.0939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4079.00 ave 4079 max 4079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214692.0 ave 214692 max 214692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214692 Ave neighs/atom = 53.673000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80547302098, Press = -0.305442022034206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13082.385 -13082.385 -13245.436 -13245.436 315.43322 315.43322 67423.302 67423.302 425.67209 425.67209 41000 -13076.493 -13076.493 -13242.102 -13242.102 320.38121 320.38121 67516.225 67516.225 -290.89985 -290.89985 Loop time of 226.939 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 63.039 hours/ns, 4.406 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 | 226.07 | 226.07 | 226.07 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 0.05 Output | 0.00017849 | 0.00017849 | 0.00017849 | 0.0 | 0.00 Modify | 0.66734 | 0.66734 | 0.66734 | 0.0 | 0.29 Other | | 0.09354 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054.00 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214780.0 ave 214780 max 214780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214780 Ave neighs/atom = 53.695000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838553873949, Press = -0.403535997794205 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13076.493 -13076.493 -13242.102 -13242.102 320.38121 320.38121 67516.225 67516.225 -290.89985 -290.89985 42000 -13083.228 -13083.228 -13244.578 -13244.578 312.14315 312.14315 67481.975 67481.975 -143.59427 -143.59427 Loop time of 226.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.382 ns/day, 62.887 hours/ns, 4.417 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 | 225.52 | 225.52 | 225.52 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10706 | 0.10706 | 0.10706 | 0.0 | 0.05 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.66959 | 0.66959 | 0.66959 | 0.0 | 0.30 Other | | 0.09257 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4059.00 ave 4059 max 4059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214636.0 ave 214636 max 214636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214636 Ave neighs/atom = 53.659000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886261186101, Press = -0.839350777451528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13083.228 -13083.228 -13244.578 -13244.578 312.14315 312.14315 67481.975 67481.975 -143.59427 -143.59427 43000 -13081.783 -13081.783 -13243.558 -13243.558 312.96605 312.96605 67422.742 67422.742 497.07829 497.07829 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 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.88 | 225.88 | 225.88 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10505 | 0.10505 | 0.10505 | 0.0 | 0.05 Output | 0.00023227 | 0.00023227 | 0.00023227 | 0.0 | 0.00 Modify | 0.66878 | 0.66878 | 0.66878 | 0.0 | 0.29 Other | | 0.09332 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4016.00 ave 4016 max 4016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214618.0 ave 214618 max 214618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214618 Ave neighs/atom = 53.654500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919614605022, Press = -0.58214868611238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.145 | 4.145 | 4.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13081.783 -13081.783 -13243.558 -13243.558 312.96605 312.96605 67422.742 67422.742 497.07829 497.07829 44000 -13085.57 -13085.57 -13246.76 -13246.76 311.83304 311.83304 67480.251 67480.251 -193.44846 -193.44846 Loop time of 226.631 on 1 procs for 1000 steps with 4000 atoms Performance: 0.381 ns/day, 62.953 hours/ns, 4.412 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 | 225.77 | 225.77 | 225.77 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.05 Output | 0.00017754 | 0.00017754 | 0.00017754 | 0.0 | 0.00 Modify | 0.66632 | 0.66632 | 0.66632 | 0.0 | 0.29 Other | | 0.09305 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068.00 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214804.0 ave 214804 max 214804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214804 Ave neighs/atom = 53.701000 Neighbor list builds = 0 Dangerous builds = 0 67465.1855690017 LAMMPS calculation completed