LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.0499858 4.0499858 4.0499858 Created orthogonal box = (0 0 0) 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 0 0) to (40.499858 40.499858 40.499858) create_atoms CPU = 0.001 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_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 41.182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.098 ns/day, 11.439 hours/ns, 24.282 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.037 | 41.037 | 41.037 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 0.04 Output | 0.00013957 | 0.00013957 | 0.00013957 | 0.0 | 0.00 Modify | 0.11962 | 0.11962 | 0.11962 | 0.0 | 0.29 Other | | 0.009561 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.5755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.660 hours/ns, 21.942 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.432 | 45.432 | 45.432 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016176 | 0.016176 | 0.016176 | 0.0 | 0.04 Output | 4.801e-05 | 4.801e-05 | 4.801e-05 | 0.0 | 0.00 Modify | 0.11805 | 0.11805 | 0.11805 | 0.0 | 0.26 Other | | 0.009522 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4085 ave 4085 max 4085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214298 ave 214298 max 214298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214298 Ave neighs/atom = 53.5745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.9123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.753 hours/ns, 21.781 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.768 | 45.768 | 45.768 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016251 | 0.016251 | 0.016251 | 0.0 | 0.04 Output | 5.5475e-05 | 5.5475e-05 | 5.5475e-05 | 0.0 | 0.00 Modify | 0.11871 | 0.11871 | 0.11871 | 0.0 | 0.26 Other | | 0.009479 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214556 ave 214556 max 214556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214556 Ave neighs/atom = 53.639 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 46.2075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.870 ns/day, 12.835 hours/ns, 21.642 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.063 | 46.063 | 46.063 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016218 | 0.016218 | 0.016218 | 0.0 | 0.04 Output | 5.0885e-05 | 5.0885e-05 | 5.0885e-05 | 0.0 | 0.00 Modify | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.26 Other | | 0.009563 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4079 ave 4079 max 4079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214430 ave 214430 max 214430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214430 Ave neighs/atom = 53.6075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.8199 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.728 hours/ns, 21.825 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.676 | 45.676 | 45.676 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015955 | 0.015955 | 0.015955 | 0.0 | 0.03 Output | 5.5103e-05 | 5.5103e-05 | 5.5103e-05 | 0.0 | 0.00 Modify | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.26 Other | | 0.009491 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214412 ave 214412 max 214412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214412 Ave neighs/atom = 53.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 334.000617457756, Press = -89.5970939464476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.9631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.768 hours/ns, 21.757 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.815 | 45.815 | 45.815 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016137 | 0.016137 | 0.016137 | 0.0 | 0.04 Output | 4.1829e-05 | 4.1829e-05 | 4.1829e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 0.27 Other | | 0.009532 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4103 ave 4103 max 4103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214404 ave 214404 max 214404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214404 Ave neighs/atom = 53.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702506694223, Press = 27.734359759592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.9866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.774 hours/ns, 21.745 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.839 | 45.839 | 45.839 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015935 | 0.015935 | 0.015935 | 0.0 | 0.03 Output | 3.165e-05 | 3.165e-05 | 3.165e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.27 Other | | 0.00944 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214516 ave 214516 max 214516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214516 Ave neighs/atom = 53.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.150834614262, Press = 27.3639655161722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.9089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.752 hours/ns, 21.782 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.762 | 45.762 | 45.762 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015707 | 0.015707 | 0.015707 | 0.0 | 0.03 Output | 5.6066e-05 | 5.6066e-05 | 5.6066e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.27 Other | | 0.009354 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214470 ave 214470 max 214470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214470 Ave neighs/atom = 53.6175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707032512426, Press = 4.25722967738431 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.9165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.755 hours/ns, 21.779 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.769 | 45.769 | 45.769 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015992 | 0.015992 | 0.015992 | 0.0 | 0.03 Output | 4.5406e-05 | 4.5406e-05 | 4.5406e-05 | 0.0 | 0.00 Modify | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.27 Other | | 0.009412 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4067 ave 4067 max 4067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214424 ave 214424 max 214424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214424 Ave neighs/atom = 53.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.544186428512, Press = -3.44240843401432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 46.1862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.871 ns/day, 12.830 hours/ns, 21.651 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.038 | 46.038 | 46.038 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015977 | 0.015977 | 0.015977 | 0.0 | 0.03 Output | 4.0556e-05 | 4.0556e-05 | 4.0556e-05 | 0.0 | 0.00 Modify | 0.12273 | 0.12273 | 0.12273 | 0.0 | 0.27 Other | | 0.009433 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056 ave 4056 max 4056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214634 ave 214634 max 214634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214634 Ave neighs/atom = 53.6585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.412389132925, Press = -3.41904643667839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 46.4191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.861 ns/day, 12.894 hours/ns, 21.543 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.27 | 46.27 | 46.27 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 0.03 Output | 5.1657e-05 | 5.1657e-05 | 5.1657e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.27 Other | | 0.009465 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214436 ave 214436 max 214436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214436 Ave neighs/atom = 53.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.510253827431, Press = 0.419239697514707 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 46.0893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.803 hours/ns, 21.697 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.941 | 45.941 | 45.941 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015992 | 0.015992 | 0.015992 | 0.0 | 0.03 Output | 3.4906e-05 | 3.4906e-05 | 3.4906e-05 | 0.0 | 0.00 Modify | 0.12285 | 0.12285 | 0.12285 | 0.0 | 0.27 Other | | 0.0094 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4085 ave 4085 max 4085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214622 ave 214622 max 214622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214622 Ave neighs/atom = 53.6555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730595504136, Press = 10.5374680479566 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.8116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.725 hours/ns, 21.829 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.665 | 45.665 | 45.665 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015847 | 0.015847 | 0.015847 | 0.0 | 0.03 Output | 6.1125e-05 | 6.1125e-05 | 6.1125e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.27 Other | | 0.009416 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214630 ave 214630 max 214630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214630 Ave neighs/atom = 53.6575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905421303564, Press = 6.7626454925875 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.7537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.709 hours/ns, 21.856 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.607 | 45.607 | 45.607 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015706 | 0.015706 | 0.015706 | 0.0 | 0.03 Output | 7.941e-05 | 7.941e-05 | 7.941e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.27 Other | | 0.009296 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4046 ave 4046 max 4046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214404 ave 214404 max 214404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214404 Ave neighs/atom = 53.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.181307553743, Press = -0.953500606222752 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.8125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.726 hours/ns, 21.828 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.666 | 45.666 | 45.666 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015689 | 0.015689 | 0.015689 | 0.0 | 0.03 Output | 6.0594e-05 | 6.0594e-05 | 6.0594e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.27 Other | | 0.009428 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4032 ave 4032 max 4032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214472 ave 214472 max 214472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214472 Ave neighs/atom = 53.618 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323262229128, Press = -1.22424269747105 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.8456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.735 hours/ns, 21.812 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.699 | 45.699 | 45.699 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015967 | 0.015967 | 0.015967 | 0.0 | 0.03 Output | 3.1509e-05 | 3.1509e-05 | 3.1509e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.27 Other | | 0.009394 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4073 ave 4073 max 4073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214464 ave 214464 max 214464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214464 Ave neighs/atom = 53.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.388776175824, Press = -0.189794104570656 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.7822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.717 hours/ns, 21.843 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.635 | 45.635 | 45.635 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01583 | 0.01583 | 0.01583 | 0.0 | 0.03 Output | 5.6066e-05 | 5.6066e-05 | 5.6066e-05 | 0.0 | 0.00 Modify | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.27 Other | | 0.009346 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4074 ave 4074 max 4074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214534 ave 214534 max 214534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214534 Ave neighs/atom = 53.6335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.300234367262, Press = 2.13136853795933 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.690 hours/ns, 21.890 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.536 | 45.536 | 45.536 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016012 | 0.016012 | 0.016012 | 0.0 | 0.04 Output | 6.2788e-05 | 6.2788e-05 | 6.2788e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.27 Other | | 0.009435 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4106 ave 4106 max 4106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214648 ave 214648 max 214648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214648 Ave neighs/atom = 53.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207817622311, Press = 5.33245313862808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.619 on 1 procs for 1000 steps with 4000 atoms Performance: 1.894 ns/day, 12.672 hours/ns, 21.921 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.472 | 45.472 | 45.472 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015877 | 0.015877 | 0.015877 | 0.0 | 0.03 Output | 4.0867e-05 | 4.0867e-05 | 4.0867e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.27 Other | | 0.00935 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4064 ave 4064 max 4064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214486 ave 214486 max 214486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214486 Ave neighs/atom = 53.6215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.185222770312, Press = 1.7510405735617 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.7853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.718 hours/ns, 21.841 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.639 | 45.639 | 45.639 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015815 | 0.015815 | 0.015815 | 0.0 | 0.03 Output | 4.7139e-05 | 4.7139e-05 | 4.7139e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.27 Other | | 0.009316 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4063 ave 4063 max 4063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214408 ave 214408 max 214408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214408 Ave neighs/atom = 53.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.195948305101, Press = -0.633633267355578 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 -13080.305 -13080.305 -13239.934 -13239.934 308.8123 308.8123 67582.319 67582.319 -881.59813 -881.59813 21000 -13083.529 -13083.529 -13246.626 -13246.626 315.52298 315.52298 67501.591 67501.591 -368.87599 -368.87599 Loop time of 45.3779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.605 hours/ns, 22.037 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.221 | 45.221 | 45.221 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 0.04 Output | 4.228e-05 | 4.228e-05 | 4.228e-05 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.27 Other | | 0.01541 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214596 ave 214596 max 214596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214596 Ave neighs/atom = 53.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.694881986643, Press = -3.40434843193113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 -13083.529 -13083.529 -13246.626 -13246.626 315.52298 315.52298 67501.591 67501.591 -368.87599 -368.87599 22000 -13083.295 -13083.295 -13244.824 -13244.824 312.48773 312.48773 67398.896 67398.896 627.11084 627.11084 Loop time of 45.4258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.902 ns/day, 12.618 hours/ns, 22.014 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.27 | 45.27 | 45.27 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017832 | 0.017832 | 0.017832 | 0.0 | 0.04 Output | 4.3952e-05 | 4.3952e-05 | 4.3952e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.27 Other | | 0.01532 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4022 ave 4022 max 4022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214768 ave 214768 max 214768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214768 Ave neighs/atom = 53.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.742528173297, Press = -0.638934994693711 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.4816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.634 hours/ns, 21.987 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.329 | 45.329 | 45.329 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017096 | 0.017096 | 0.017096 | 0.0 | 0.04 Output | 3.2672e-05 | 3.2672e-05 | 3.2672e-05 | 0.0 | 0.00 Modify | 0.1223 | 0.1223 | 0.1223 | 0.0 | 0.27 Other | | 0.01323 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4075 ave 4075 max 4075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214794 ave 214794 max 214794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214794 Ave neighs/atom = 53.6985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.664222881837, Press = 0.0339189342097113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.7611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.711 hours/ns, 21.853 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.604 | 45.604 | 45.604 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017878 | 0.017878 | 0.017878 | 0.0 | 0.04 Output | 4.3271e-05 | 4.3271e-05 | 4.3271e-05 | 0.0 | 0.00 Modify | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.27 Other | | 0.0152 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4003 ave 4003 max 4003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214844 ave 214844 max 214844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214844 Ave neighs/atom = 53.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.706166731797, Press = -1.27537459626782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.7192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.700 hours/ns, 21.873 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.552 | 45.552 | 45.552 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0204 | 0.0204 | 0.0204 | 0.0 | 0.04 Output | 4.264e-05 | 4.264e-05 | 4.264e-05 | 0.0 | 0.00 Modify | 0.1265 | 0.1265 | 0.1265 | 0.0 | 0.28 Other | | 0.01998 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 53.6845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.684974448197, Press = -0.990733473215337 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.7627 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.712 hours/ns, 21.852 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.598 | 45.598 | 45.598 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 0.04 Output | 4.745e-05 | 4.745e-05 | 4.745e-05 | 0.0 | 0.00 Modify | 0.12573 | 0.12573 | 0.12573 | 0.0 | 0.27 Other | | 0.01901 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4069 ave 4069 max 4069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214742 ave 214742 max 214742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214742 Ave neighs/atom = 53.6855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.63174172548, Press = -0.826406754427011 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.6684 on 1 procs for 1000 steps with 4000 atoms Performance: 1.892 ns/day, 12.686 hours/ns, 21.897 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.507 | 45.507 | 45.507 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019166 | 0.019166 | 0.019166 | 0.0 | 0.04 Output | 3.2982e-05 | 3.2982e-05 | 3.2982e-05 | 0.0 | 0.00 Modify | 0.12461 | 0.12461 | 0.12461 | 0.0 | 0.27 Other | | 0.01743 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072 ave 4072 max 4072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214766 ave 214766 max 214766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214766 Ave neighs/atom = 53.6915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.607607883966, Press = -0.928665677609717 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.6435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.679 hours/ns, 21.909 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.482 | 45.482 | 45.482 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019185 | 0.019185 | 0.019185 | 0.0 | 0.04 Output | 4.3642e-05 | 4.3642e-05 | 4.3642e-05 | 0.0 | 0.00 Modify | 0.12463 | 0.12463 | 0.12463 | 0.0 | 0.27 Other | | 0.01729 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4105 ave 4105 max 4105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214752 ave 214752 max 214752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214752 Ave neighs/atom = 53.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.55548722652, Press = -0.207668270766645 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.4648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.629 hours/ns, 21.995 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.304 | 45.304 | 45.304 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 0.04 Output | 4.5505e-05 | 4.5505e-05 | 4.5505e-05 | 0.0 | 0.00 Modify | 0.12436 | 0.12436 | 0.12436 | 0.0 | 0.27 Other | | 0.01724 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4086 ave 4086 max 4086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214760 ave 214760 max 214760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214760 Ave neighs/atom = 53.69 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.57019234657, Press = -1.51662536494218 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.3898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.608 hours/ns, 22.031 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.242 | 45.242 | 45.242 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.27 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4056 ave 4056 max 4056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214684 ave 214684 max 214684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214684 Ave neighs/atom = 53.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.596680038497, Press = -1.44085868014693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.5097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.642 hours/ns, 21.973 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.363 | 45.363 | 45.363 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015906 | 0.015906 | 0.015906 | 0.0 | 0.03 Output | 2.8584e-05 | 2.8584e-05 | 2.8584e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.27 Other | | 0.009557 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 53.6845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.649387453788, Press = 1.34523540991638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.4895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.636 hours/ns, 21.983 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.343 | 45.343 | 45.343 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01562 | 0.01562 | 0.01562 | 0.0 | 0.03 Output | 3.8893e-05 | 3.8893e-05 | 3.8893e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.27 Other | | 0.009429 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4061 ave 4061 max 4061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214626 ave 214626 max 214626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214626 Ave neighs/atom = 53.6565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.747618667025, Press = -1.30366903675686 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.3737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.604 hours/ns, 22.039 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.228 | 45.228 | 45.228 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015607 | 0.015607 | 0.015607 | 0.0 | 0.03 Output | 3.8292e-05 | 3.8292e-05 | 3.8292e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.27 Other | | 0.009447 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4049 ave 4049 max 4049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214644 ave 214644 max 214644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214644 Ave neighs/atom = 53.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.759655135057, Press = -1.11281432422432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.3344 on 1 procs for 1000 steps with 4000 atoms Performance: 1.906 ns/day, 12.593 hours/ns, 22.058 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.188 | 45.188 | 45.188 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 0.03 Output | 3.696e-05 | 3.696e-05 | 3.696e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.27 Other | | 0.009559 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4072 ave 4072 max 4072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 53.6845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.746659293282, Press = -0.26828351532816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.5271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.646 hours/ns, 21.965 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 | 45.381 | 45.381 | 45.381 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 0.03 Output | 2.9005e-05 | 2.9005e-05 | 2.9005e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.27 Other | | 0.00944 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4041 ave 4041 max 4041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214770 ave 214770 max 214770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214770 Ave neighs/atom = 53.6925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.68050741096, Press = -0.833134263935281 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.7703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.714 hours/ns, 21.848 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 | 45.623 | 45.623 | 45.623 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015704 | 0.015704 | 0.015704 | 0.0 | 0.03 Output | 3.8362e-05 | 3.8362e-05 | 3.8362e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 0.27 Other | | 0.0095 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4027 ave 4027 max 4027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214664 ave 214664 max 214664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214664 Ave neighs/atom = 53.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.694352702879, Press = -1.45101395058498 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 46.1412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.873 ns/day, 12.817 hours/ns, 21.673 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 | 45.993 | 45.993 | 45.993 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016078 | 0.016078 | 0.016078 | 0.0 | 0.03 Output | 3.8492e-05 | 3.8492e-05 | 3.8492e-05 | 0.0 | 0.00 Modify | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.27 Other | | 0.009546 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214806 ave 214806 max 214806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214806 Ave neighs/atom = 53.7015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671259842189, Press = 0.399740238964448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.7159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.699 hours/ns, 21.874 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 | 45.568 | 45.568 | 45.568 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 0.03 Output | 3.6438e-05 | 3.6438e-05 | 3.6438e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.27 Other | | 0.009496 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4071 ave 4071 max 4071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214790 ave 214790 max 214790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214790 Ave neighs/atom = 53.6975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.712986672127, Press = -0.533277509907816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.5404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.650 hours/ns, 21.959 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 | 45.394 | 45.394 | 45.394 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015516 | 0.015516 | 0.015516 | 0.0 | 0.03 Output | 3.6108e-05 | 3.6108e-05 | 3.6108e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.27 Other | | 0.0094 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4029 ave 4029 max 4029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214624 ave 214624 max 214624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214624 Ave neighs/atom = 53.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770439079725, Press = -1.59255078047305 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.9597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.880 ns/day, 12.767 hours/ns, 21.758 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 | 45.812 | 45.812 | 45.812 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015887 | 0.015887 | 0.015887 | 0.0 | 0.03 Output | 3.9554e-05 | 3.9554e-05 | 3.9554e-05 | 0.0 | 0.00 Modify | 0.12259 | 0.12259 | 0.12259 | 0.0 | 0.27 Other | | 0.009573 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4079 ave 4079 max 4079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214692 ave 214692 max 214692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214692 Ave neighs/atom = 53.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.80547302098, Press = -0.305442022034206 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 46.1446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.818 hours/ns, 21.671 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 | 45.997 | 45.997 | 45.997 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015847 | 0.015847 | 0.015847 | 0.0 | 0.03 Output | 2.8734e-05 | 2.8734e-05 | 2.8734e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.27 Other | | 0.009543 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4054 ave 4054 max 4054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214780 ave 214780 max 214780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214780 Ave neighs/atom = 53.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.838553873949, Press = -0.403535997794205 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.6015 on 1 procs for 1000 steps with 4000 atoms Performance: 1.895 ns/day, 12.667 hours/ns, 21.929 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 | 45.455 | 45.455 | 45.455 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 0.03 Output | 3.9024e-05 | 3.9024e-05 | 3.9024e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.27 Other | | 0.009475 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4059 ave 4059 max 4059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214636 ave 214636 max 214636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214636 Ave neighs/atom = 53.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886261186101, Press = -0.839350777451528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.4806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.634 hours/ns, 21.987 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.334 | 45.334 | 45.334 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015608 | 0.015608 | 0.015608 | 0.0 | 0.03 Output | 3.6058e-05 | 3.6058e-05 | 3.6058e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 0.27 Other | | 0.009402 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4016 ave 4016 max 4016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214618 ave 214618 max 214618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214618 Ave neighs/atom = 53.6545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919614605022, Press = -0.58214868611238 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 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 45.5106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.642 hours/ns, 21.973 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.364 | 45.364 | 45.364 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 0.03 Output | 3.0086e-05 | 3.0086e-05 | 3.0086e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.27 Other | | 0.009457 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4068 ave 4068 max 4068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214804 ave 214804 max 214804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214804 Ave neighs/atom = 53.701 Neighbor list builds = 0 Dangerous builds = 0 67465.1855690017 LAMMPS calculation completed