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 = 5.43 5.43 5.43 Created orthogonal box = (0 0 0) to (54.3 54.3 54.3) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.3 54.3 54.3) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 160103.0063146 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_427873955970_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.538 -36695.538 -37039.999 -37039.999 333.15 333.15 160103.01 160103.01 2298.0477 2298.0477 1000 -36301.89 -36301.89 -36655.603 -36655.603 342.09783 342.09783 163357.66 163357.66 -433.12119 -433.12119 Loop time of 31.504 on 1 procs for 1000 steps with 8000 atoms Performance: 2.743 ns/day, 8.751 hours/ns, 31.742 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 | 31.208 | 31.208 | 31.208 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03376 | 0.03376 | 0.03376 | 0.0 | 0.11 Output | 0.00018483 | 0.00018483 | 0.00018483 | 0.0 | 0.00 Modify | 0.24184 | 0.24184 | 0.24184 | 0.0 | 0.77 Other | | 0.02064 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36301.89 -36301.89 -36655.603 -36655.603 342.09783 342.09783 163357.66 163357.66 -433.12119 -433.12119 2000 -36339.473 -36339.473 -36667.607 -36667.607 317.35908 317.35908 163086.42 163086.42 383.23973 383.23973 Loop time of 41.2829 on 1 procs for 1000 steps with 8000 atoms Performance: 2.093 ns/day, 11.467 hours/ns, 24.223 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 | 40.994 | 40.994 | 40.994 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03369 | 0.03369 | 0.03369 | 0.0 | 0.08 Output | 0.00010195 | 0.00010195 | 0.00010195 | 0.0 | 0.00 Modify | 0.2356 | 0.2356 | 0.2356 | 0.0 | 0.57 Other | | 0.01991 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 573282 ave 573282 max 573282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573282 Ave neighs/atom = 71.66025 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36339.473 -36339.473 -36667.607 -36667.607 317.35908 317.35908 163086.42 163086.42 383.23973 383.23973 3000 -36315.521 -36315.521 -36660.601 -36660.601 333.74849 333.74849 163162.58 163162.58 454.04499 454.04499 Loop time of 41.4292 on 1 procs for 1000 steps with 8000 atoms Performance: 2.085 ns/day, 11.508 hours/ns, 24.138 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 | 41.14 | 41.14 | 41.14 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033469 | 0.033469 | 0.033469 | 0.0 | 0.08 Output | 9.7503e-05 | 9.7503e-05 | 9.7503e-05 | 0.0 | 0.00 Modify | 0.23566 | 0.23566 | 0.23566 | 0.0 | 0.57 Other | | 0.01984 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593 ave 8593 max 8593 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: 575184 ave 575184 max 575184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575184 Ave neighs/atom = 71.898 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36315.521 -36315.521 -36660.601 -36660.601 333.74849 333.74849 163162.58 163162.58 454.04499 454.04499 4000 -36334.277 -36334.277 -36671.359 -36671.359 326.01325 326.01325 163124.19 163124.19 101.09337 101.09337 Loop time of 41.4695 on 1 procs for 1000 steps with 8000 atoms Performance: 2.083 ns/day, 11.519 hours/ns, 24.114 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 | 41.181 | 41.181 | 41.181 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033235 | 0.033235 | 0.033235 | 0.0 | 0.08 Output | 0.00010134 | 0.00010134 | 0.00010134 | 0.0 | 0.00 Modify | 0.23562 | 0.23562 | 0.23562 | 0.0 | 0.57 Other | | 0.01987 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 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: 575270 ave 575270 max 575270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575270 Ave neighs/atom = 71.90875 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36334.277 -36334.277 -36671.359 -36671.359 326.01325 326.01325 163124.19 163124.19 101.09337 101.09337 5000 -36318.583 -36318.583 -36668.122 -36668.122 338.06121 338.06121 163192.85 163192.85 -0.2695352 -0.2695352 Loop time of 41.4595 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.517 hours/ns, 24.120 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 | 41.17 | 41.17 | 41.17 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033204 | 0.033204 | 0.033204 | 0.0 | 0.08 Output | 4.7248e-05 | 4.7248e-05 | 4.7248e-05 | 0.0 | 0.00 Modify | 0.2362 | 0.2362 | 0.2362 | 0.0 | 0.57 Other | | 0.01991 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593 ave 8593 max 8593 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: 574696 ave 574696 max 574696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574696 Ave neighs/atom = 71.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.096994018644, Press = 84.3772059691899 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36318.583 -36318.583 -36668.122 -36668.122 338.06121 338.06121 163192.85 163192.85 -0.2695352 -0.2695352 6000 -36332.476 -36332.476 -36668.781 -36668.781 325.26156 325.26156 163119.75 163119.75 223.97185 223.97185 Loop time of 41.4467 on 1 procs for 1000 steps with 8000 atoms Performance: 2.085 ns/day, 11.513 hours/ns, 24.127 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 | 41.151 | 41.151 | 41.151 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033483 | 0.033483 | 0.033483 | 0.0 | 0.08 Output | 7.7897e-05 | 7.7897e-05 | 7.7897e-05 | 0.0 | 0.00 Modify | 0.24266 | 0.24266 | 0.24266 | 0.0 | 0.59 Other | | 0.01993 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 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: 574710 ave 574710 max 574710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574710 Ave neighs/atom = 71.83875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171882755101, Press = 7.61233039011635 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36332.476 -36332.476 -36668.781 -36668.781 325.26156 325.26156 163119.75 163119.75 223.97185 223.97185 7000 -36320.873 -36320.873 -36663.714 -36663.714 331.58327 331.58327 163144.51 163144.51 349.63856 349.63856 Loop time of 41.4131 on 1 procs for 1000 steps with 8000 atoms Performance: 2.086 ns/day, 11.504 hours/ns, 24.147 timesteps/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 | 41.124 | 41.124 | 41.124 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033526 | 0.033526 | 0.033526 | 0.0 | 0.08 Output | 7.7425e-05 | 7.7425e-05 | 7.7425e-05 | 0.0 | 0.00 Modify | 0.24335 | 0.24335 | 0.24335 | 0.0 | 0.59 Other | | 0.02232 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8597 ave 8597 max 8597 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: 573662 ave 573662 max 573662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573662 Ave neighs/atom = 71.70775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264493558915, Press = -7.47905678624999 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.145 | 8.145 | 8.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36365.81 -36365.81 -36689.156 -36689.156 312.72747 312.72747 163197.23 163197.23 -1125.5653 -1125.5653 8000 -36373.193 -36373.193 -36696.904 -36696.904 313.08146 313.08146 163041.22 163041.22 -546.40248 -546.40248 Loop time of 41.3945 on 1 procs for 1000 steps with 8000 atoms Performance: 2.087 ns/day, 11.498 hours/ns, 24.158 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 | 41.095 | 41.095 | 41.095 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033396 | 0.033396 | 0.033396 | 0.0 | 0.08 Output | 6.9731e-05 | 6.9731e-05 | 6.9731e-05 | 0.0 | 0.00 Modify | 0.2434 | 0.2434 | 0.2434 | 0.0 | 0.59 Other | | 0.02237 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592 ave 8592 max 8592 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: 572674 ave 572674 max 572674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572674 Ave neighs/atom = 71.58425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.177116070267, Press = 4.09386080653101 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36373.193 -36373.193 -36696.904 -36696.904 313.08146 313.08146 163041.22 163041.22 -546.40248 -546.40248 9000 -36368.506 -36368.506 -36699.716 -36699.716 320.33448 320.33448 162918.47 162918.47 184.25056 184.25056 Loop time of 41.4735 on 1 procs for 1000 steps with 8000 atoms Performance: 2.083 ns/day, 11.520 hours/ns, 24.112 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 | 41.174 | 41.174 | 41.174 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033441 | 0.033441 | 0.033441 | 0.0 | 0.08 Output | 4.8981e-05 | 4.8981e-05 | 4.8981e-05 | 0.0 | 0.00 Modify | 0.24337 | 0.24337 | 0.24337 | 0.0 | 0.59 Other | | 0.02233 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 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: 574206 ave 574206 max 574206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574206 Ave neighs/atom = 71.77575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.264354249291, Press = 1.43810897072824 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.145 | 8.145 | 8.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36368.506 -36368.506 -36699.716 -36699.716 320.33448 320.33448 162918.47 162918.47 184.25056 184.25056 10000 -36371.406 -36371.406 -36690.662 -36690.662 308.77262 308.77262 162902.78 162902.78 464.96831 464.96831 Loop time of 41.4777 on 1 procs for 1000 steps with 8000 atoms Performance: 2.083 ns/day, 11.522 hours/ns, 24.109 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 | 41.178 | 41.178 | 41.178 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033435 | 0.033435 | 0.033435 | 0.0 | 0.08 Output | 7.5352e-05 | 7.5352e-05 | 7.5352e-05 | 0.0 | 0.00 Modify | 0.24324 | 0.24324 | 0.24324 | 0.0 | 0.59 Other | | 0.02247 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8591 ave 8591 max 8591 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: 573336 ave 573336 max 573336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573336 Ave neighs/atom = 71.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.14524433883, Press = 2.60190033263706 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36327.607 -36327.607 -36673.536 -36673.536 334.56942 334.56942 163162.87 163162.87 -54.348501 -54.348501 11000 -36325.856 -36325.856 -36672.436 -36672.436 335.19931 335.19931 163109.14 163109.14 307.92823 307.92823 Loop time of 41.3468 on 1 procs for 1000 steps with 8000 atoms Performance: 2.090 ns/day, 11.485 hours/ns, 24.186 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 | 41.051 | 41.051 | 41.051 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033565 | 0.033565 | 0.033565 | 0.0 | 0.08 Output | 7.8697e-05 | 7.8697e-05 | 7.8697e-05 | 0.0 | 0.00 Modify | 0.2426 | 0.2426 | 0.2426 | 0.0 | 0.59 Other | | 0.01996 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593 ave 8593 max 8593 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: 573984 ave 573984 max 573984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573984 Ave neighs/atom = 71.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.296574609415, Press = -1.33048459184445 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36325.856 -36325.856 -36672.436 -36672.436 335.19931 335.19931 163109.14 163109.14 307.92823 307.92823 12000 -36318.208 -36318.208 -36664.885 -36664.885 335.29295 335.29295 163229.76 163229.76 -176.36918 -176.36918 Loop time of 41.4202 on 1 procs for 1000 steps with 8000 atoms Performance: 2.086 ns/day, 11.506 hours/ns, 24.143 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 | 41.124 | 41.124 | 41.124 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033455 | 0.033455 | 0.033455 | 0.0 | 0.08 Output | 5.0234e-05 | 5.0234e-05 | 5.0234e-05 | 0.0 | 0.00 Modify | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.59 Other | | 0.0199 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 573922 ave 573922 max 573922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573922 Ave neighs/atom = 71.74025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378420046677, Press = 0.102128335568913 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.145 | 8.145 | 8.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36318.208 -36318.208 -36664.885 -36664.885 335.29295 335.29295 163229.76 163229.76 -176.36918 -176.36918 13000 -36329.078 -36329.078 -36667.579 -36667.579 327.38487 327.38487 163119.1 163119.1 275.2464 275.2464 Loop time of 41.4229 on 1 procs for 1000 steps with 8000 atoms Performance: 2.086 ns/day, 11.506 hours/ns, 24.141 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 | 41.127 | 41.127 | 41.127 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033411 | 0.033411 | 0.033411 | 0.0 | 0.08 Output | 8.1543e-05 | 8.1543e-05 | 8.1543e-05 | 0.0 | 0.00 Modify | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.59 Other | | 0.01997 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8590 ave 8590 max 8590 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: 574788 ave 574788 max 574788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574788 Ave neighs/atom = 71.8485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489357476743, Press = 1.85437940120439 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36329.078 -36329.078 -36667.579 -36667.579 327.38487 327.38487 163119.1 163119.1 275.2464 275.2464 14000 -36329.719 -36329.719 -36672.027 -36711.153 287.11483 287.11483 162806.76 162806.76 34.451514 34.451514 Loop time of 41.5139 on 1 procs for 1000 steps with 8000 atoms Performance: 2.081 ns/day, 11.532 hours/ns, 24.088 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 | 41.216 | 41.216 | 41.216 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034329 | 0.034329 | 0.034329 | 0.0 | 0.08 Output | 0.00017146 | 0.00017146 | 0.00017146 | 0.0 | 0.00 Modify | 0.24254 | 0.24254 | 0.24254 | 0.0 | 0.58 Other | | 0.02118 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 574458 ave 574458 max 574458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574458 Ave neighs/atom = 71.80725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.193839210211, Press = 0.312459677276702 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36414.29 -36414.29 -36711.153 -36711.153 287.11483 287.11483 162806.76 162806.76 34.451514 34.451514 15000 -36422.704 -36422.704 -36716.252 -36716.252 283.90902 283.90902 162725.6 162725.6 232.82918 232.82918 Loop time of 41.4357 on 1 procs for 1000 steps with 8000 atoms Performance: 2.085 ns/day, 11.510 hours/ns, 24.134 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 | 41.138 | 41.138 | 41.138 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034099 | 0.034099 | 0.034099 | 0.0 | 0.08 Output | 7.7866e-05 | 7.7866e-05 | 7.7866e-05 | 0.0 | 0.00 Modify | 0.24245 | 0.24245 | 0.24245 | 0.0 | 0.59 Other | | 0.0212 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8593 ave 8593 max 8593 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: 574012 ave 574012 max 574012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574012 Ave neighs/atom = 71.7515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.058342274342, Press = 1.45838575882649 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36422.704 -36422.704 -36716.252 -36716.252 283.90902 283.90902 162725.6 162725.6 232.82918 232.82918 16000 -36409.521 -36409.521 -36712.08 -36712.08 292.62439 292.62439 162781.17 162781.17 159.00996 159.00996 Loop time of 41.5492 on 1 procs for 1000 steps with 8000 atoms Performance: 2.079 ns/day, 11.541 hours/ns, 24.068 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 | 41.25 | 41.25 | 41.25 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0344 | 0.0344 | 0.0344 | 0.0 | 0.08 Output | 6.6796e-05 | 6.6796e-05 | 6.6796e-05 | 0.0 | 0.00 Modify | 0.24297 | 0.24297 | 0.24297 | 0.0 | 0.58 Other | | 0.02131 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598 ave 8598 max 8598 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: 575270 ave 575270 max 575270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 575270 Ave neighs/atom = 71.90875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.014426477924, Press = 1.81850219232816 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36409.521 -36409.521 -36712.08 -36712.08 292.62439 292.62439 162781.17 162781.17 159.00996 159.00996 17000 -36421.037 -36421.037 -36727.215 -36727.215 296.12449 296.12449 162809.15 162809.15 -589.60574 -589.60574 Loop time of 41.601 on 1 procs for 1000 steps with 8000 atoms Performance: 2.077 ns/day, 11.556 hours/ns, 24.038 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 | 41.303 | 41.303 | 41.303 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034411 | 0.034411 | 0.034411 | 0.0 | 0.08 Output | 5.2919e-05 | 5.2919e-05 | 5.2919e-05 | 0.0 | 0.00 Modify | 0.24278 | 0.24278 | 0.24278 | 0.0 | 0.58 Other | | 0.02125 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 574748 ave 574748 max 574748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574748 Ave neighs/atom = 71.8435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.982782500292, Press = 1.47058461733709 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36421.037 -36421.037 -36727.215 -36727.215 296.12449 296.12449 162809.15 162809.15 -589.60574 -589.60574 18000 -36414.478 -36414.478 -36718.137 -36718.137 293.68777 293.68777 162943.59 162943.59 -994.95269 -994.95269 Loop time of 41.4666 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.518 hours/ns, 24.116 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 | 41.168 | 41.168 | 41.168 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034277 | 0.034277 | 0.034277 | 0.0 | 0.08 Output | 7.7405e-05 | 7.7405e-05 | 7.7405e-05 | 0.0 | 0.00 Modify | 0.24296 | 0.24296 | 0.24296 | 0.0 | 0.59 Other | | 0.02125 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 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: 573228 ave 573228 max 573228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573228 Ave neighs/atom = 71.6535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953550182855, Press = 0.661230847685827 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36414.478 -36414.478 -36718.137 -36718.137 293.68777 293.68777 162943.59 162943.59 -994.95269 -994.95269 19000 -36413.295 -36413.295 -36711.31 -36711.31 288.22905 288.22905 162927.73 162927.73 -648.70571 -648.70571 Loop time of 41.4636 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.518 hours/ns, 24.118 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 | 41.165 | 41.165 | 41.165 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034283 | 0.034283 | 0.034283 | 0.0 | 0.08 Output | 7.6884e-05 | 7.6884e-05 | 7.6884e-05 | 0.0 | 0.00 Modify | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.59 Other | | 0.02128 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 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: 572296 ave 572296 max 572296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572296 Ave neighs/atom = 71.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875611646076, Press = 0.358106689287844 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36413.295 -36413.295 -36711.31 -36711.31 288.22905 288.22905 162927.73 162927.73 -648.70571 -648.70571 20000 -36415.933 -36415.933 -36716.696 -36716.696 290.88656 290.88656 162840.31 162840.31 -369.76039 -369.76039 Loop time of 42.0588 on 1 procs for 1000 steps with 8000 atoms Performance: 2.054 ns/day, 11.683 hours/ns, 23.776 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 | 41.732 | 41.732 | 41.732 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036648 | 0.036648 | 0.036648 | 0.0 | 0.09 Output | 6.5794e-05 | 6.5794e-05 | 6.5794e-05 | 0.0 | 0.00 Modify | 0.26772 | 0.26772 | 0.26772 | 0.0 | 0.64 Other | | 0.02241 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 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: 573286 ave 573286 max 573286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573286 Ave neighs/atom = 71.66075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936644039526, Press = 0.260844114424156 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36415.933 -36415.933 -36716.696 -36716.696 290.88656 290.88656 162840.31 162840.31 -369.76039 -369.76039 21000 -36414.523 -36414.523 -36719.799 -36719.799 295.25164 295.25164 162807.82 162807.82 -232.71828 -232.71828 Loop time of 41.5414 on 1 procs for 1000 steps with 8000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.072 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 | 41.241 | 41.241 | 41.241 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034654 | 0.034654 | 0.034654 | 0.0 | 0.08 Output | 7.6844e-05 | 7.6844e-05 | 7.6844e-05 | 0.0 | 0.00 Modify | 0.24416 | 0.24416 | 0.24416 | 0.0 | 0.59 Other | | 0.02156 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8598 ave 8598 max 8598 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: 573682 ave 573682 max 573682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573682 Ave neighs/atom = 71.71025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926303876252, Press = 0.522618104525177 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36414.523 -36414.523 -36719.799 -36719.799 295.25164 295.25164 162807.82 162807.82 -232.71828 -232.71828 22000 -36415.302 -36415.302 -36725.619 -36725.619 300.12708 300.12708 162784.14 162784.14 -301.24099 -301.24099 Loop time of 41.5385 on 1 procs for 1000 steps with 8000 atoms Performance: 2.080 ns/day, 11.538 hours/ns, 24.074 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 | 41.238 | 41.238 | 41.238 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034659 | 0.034659 | 0.034659 | 0.0 | 0.08 Output | 0.00014898 | 0.00014898 | 0.00014898 | 0.0 | 0.00 Modify | 0.24412 | 0.24412 | 0.24412 | 0.0 | 0.59 Other | | 0.02161 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 573378 ave 573378 max 573378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573378 Ave neighs/atom = 71.67225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945196500341, Press = 1.16709565962239 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36415.302 -36415.302 -36725.619 -36725.619 300.12708 300.12708 162784.14 162784.14 -301.24099 -301.24099 23000 -36407.509 -36407.509 -36712.578 -36712.578 295.05138 295.05138 162833.52 162833.52 -136.19161 -136.19161 Loop time of 41.6403 on 1 procs for 1000 steps with 8000 atoms Performance: 2.075 ns/day, 11.567 hours/ns, 24.015 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 | 41.339 | 41.339 | 41.339 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034553 | 0.034553 | 0.034553 | 0.0 | 0.08 Output | 0.00011229 | 0.00011229 | 0.00011229 | 0.0 | 0.00 Modify | 0.24497 | 0.24497 | 0.24497 | 0.0 | 0.59 Other | | 0.02148 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 573104 ave 573104 max 573104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573104 Ave neighs/atom = 71.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.99811269229, Press = 1.02895006300952 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36407.509 -36407.509 -36712.578 -36712.578 295.05138 295.05138 162833.52 162833.52 -136.19161 -136.19161 24000 -36416.924 -36416.924 -36714.027 -36714.027 287.34687 287.34687 162863.01 162863.01 -458.88556 -458.88556 Loop time of 41.5214 on 1 procs for 1000 steps with 8000 atoms Performance: 2.081 ns/day, 11.534 hours/ns, 24.084 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 | 41.223 | 41.223 | 41.223 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033804 | 0.033804 | 0.033804 | 0.0 | 0.08 Output | 0.00012881 | 0.00012881 | 0.00012881 | 0.0 | 0.00 Modify | 0.24319 | 0.24319 | 0.24319 | 0.0 | 0.59 Other | | 0.02173 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 573876 ave 573876 max 573876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573876 Ave neighs/atom = 71.7345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.055241512155, Press = 0.75309518287299 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36416.924 -36416.924 -36714.027 -36714.027 287.34687 287.34687 162863.01 162863.01 -458.88556 -458.88556 25000 -36408.688 -36408.688 -36721.431 -36721.431 302.474 302.474 163043.87 163043.87 -1635.9149 -1635.9149 Loop time of 41.4865 on 1 procs for 1000 steps with 8000 atoms Performance: 2.083 ns/day, 11.524 hours/ns, 24.104 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 | 41.188 | 41.188 | 41.188 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033828 | 0.033828 | 0.033828 | 0.0 | 0.08 Output | 8.1513e-05 | 8.1513e-05 | 8.1513e-05 | 0.0 | 0.00 Modify | 0.24309 | 0.24309 | 0.24309 | 0.0 | 0.59 Other | | 0.02173 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 574238 ave 574238 max 574238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574238 Ave neighs/atom = 71.77975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.112957066723, Press = 0.360952779444163 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36408.688 -36408.688 -36721.431 -36721.431 302.474 302.474 163043.87 163043.87 -1635.9149 -1635.9149 26000 -36418.288 -36418.288 -36716.842 -36716.842 288.7507 288.7507 162910.74 162910.74 -830.06879 -830.06879 Loop time of 41.3817 on 1 procs for 1000 steps with 8000 atoms Performance: 2.088 ns/day, 11.495 hours/ns, 24.165 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 | 41.084 | 41.084 | 41.084 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033806 | 0.033806 | 0.033806 | 0.0 | 0.08 Output | 7.8508e-05 | 7.8508e-05 | 7.8508e-05 | 0.0 | 0.00 Modify | 0.24243 | 0.24243 | 0.24243 | 0.0 | 0.59 Other | | 0.02169 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 572378 ave 572378 max 572378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572378 Ave neighs/atom = 71.54725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.151247120367, Press = 0.244132955962136 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36418.288 -36418.288 -36716.842 -36716.842 288.7507 288.7507 162910.74 162910.74 -830.06879 -830.06879 27000 -36408.624 -36408.624 -36713.15 -36713.15 294.52692 294.52692 162853.87 162853.87 -249.83734 -249.83734 Loop time of 41.4537 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.515 hours/ns, 24.123 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 | 41.156 | 41.156 | 41.156 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033907 | 0.033907 | 0.033907 | 0.0 | 0.08 Output | 4.7098e-05 | 4.7098e-05 | 4.7098e-05 | 0.0 | 0.00 Modify | 0.24253 | 0.24253 | 0.24253 | 0.0 | 0.59 Other | | 0.02166 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 573822 ave 573822 max 573822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573822 Ave neighs/atom = 71.72775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.207710556021, Press = 0.54121027431023 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36408.624 -36408.624 -36713.15 -36713.15 294.52692 294.52692 162853.87 162853.87 -249.83734 -249.83734 28000 -36415.68 -36415.68 -36717.363 -36717.363 291.77648 291.77648 162825.39 162825.39 -297.27579 -297.27579 Loop time of 41.4823 on 1 procs for 1000 steps with 8000 atoms Performance: 2.083 ns/day, 11.523 hours/ns, 24.107 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 | 41.184 | 41.184 | 41.184 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033642 | 0.033642 | 0.033642 | 0.0 | 0.08 Output | 7.994e-05 | 7.994e-05 | 7.994e-05 | 0.0 | 0.00 Modify | 0.24277 | 0.24277 | 0.24277 | 0.0 | 0.59 Other | | 0.02169 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8600 ave 8600 max 8600 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: 574132 ave 574132 max 574132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574132 Ave neighs/atom = 71.7665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.192978297585, Press = 0.597613699515329 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36415.68 -36415.68 -36717.363 -36717.363 291.77648 291.77648 162825.39 162825.39 -297.27579 -297.27579 29000 -36409.455 -36409.455 -36717.198 -36717.198 297.63672 297.63672 162881.93 162881.93 -566.77772 -566.77772 Loop time of 41.5134 on 1 procs for 1000 steps with 8000 atoms Performance: 2.081 ns/day, 11.531 hours/ns, 24.089 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 | 41.215 | 41.215 | 41.215 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033884 | 0.033884 | 0.033884 | 0.0 | 0.08 Output | 7.8818e-05 | 7.8818e-05 | 7.8818e-05 | 0.0 | 0.00 Modify | 0.24288 | 0.24288 | 0.24288 | 0.0 | 0.59 Other | | 0.02174 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8599 ave 8599 max 8599 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: 573504 ave 573504 max 573504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573504 Ave neighs/atom = 71.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.209152811044, Press = 0.491001171023697 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 8.146 | 8.146 | 8.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36409.455 -36409.455 -36717.198 -36717.198 297.63672 297.63672 162881.93 162881.93 -566.77772 -566.77772 30000 -36414.962 -36414.962 -36716.699 -36716.699 291.82872 291.82872 162990.7 162990.7 -1254.2996 -1254.2996 Loop time of 41.5394 on 1 procs for 1000 steps with 8000 atoms Performance: 2.080 ns/day, 11.539 hours/ns, 24.074 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 | 41.241 | 41.241 | 41.241 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033742 | 0.033742 | 0.033742 | 0.0 | 0.08 Output | 4.6206e-05 | 4.6206e-05 | 4.6206e-05 | 0.0 | 0.00 Modify | 0.2429 | 0.2429 | 0.2429 | 0.0 | 0.58 Other | | 0.0217 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 573508 ave 573508 max 573508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573508 Ave neighs/atom = 71.6885 Neighbor list builds = 0 Dangerous builds = 0 162776.937961163 LAMMPS calculation completed