LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8667458 2.8667458 2.8667458 Created orthogonal box = (0 0 0) to (28.667458 28.667458 28.667458) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.667458 28.667458 28.667458) create_atoms CPU = 0.000 seconds Initial system volume: 23559.5794763511 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 Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_036303866285_000#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 = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.8877 -8484.8877 -8560.635 -8560.635 293.15 293.15 23559.579 23559.579 3434.1256 3434.1256 1000 -8410.4364 -8410.4364 -8483.6011 -8483.6011 283.15504 283.15504 23484.042 23484.042 -1134.6923 -1134.6923 Loop time of 5.02916 on 1 procs for 1000 steps with 2000 atoms Performance: 17.180 ns/day, 1.397 hours/ns, 198.840 timesteps/s, 397.681 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9278 | 4.9278 | 4.9278 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02253 | 0.02253 | 0.02253 | 0.0 | 0.45 Output | 9.597e-05 | 9.597e-05 | 9.597e-05 | 0.0 | 0.00 Modify | 0.071253 | 0.071253 | 0.071253 | 0.0 | 1.42 Other | | 0.007478 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.096566575198, Press = -59.5447368503783 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8410.4364 -8410.4364 -8483.6011 -8483.6011 283.15504 283.15504 23484.042 23484.042 -1134.6923 -1134.6923 2000 -8406.576 -8406.576 -8483.3577 -8483.3577 297.1533 297.1533 23496.185 23496.185 -950.48221 -950.48221 Loop time of 5.34598 on 1 procs for 1000 steps with 2000 atoms Performance: 16.162 ns/day, 1.485 hours/ns, 187.056 timesteps/s, 374.113 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2497 | 5.2497 | 5.2497 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021002 | 0.021002 | 0.021002 | 0.0 | 0.39 Output | 6.2447e-05 | 6.2447e-05 | 6.2447e-05 | 0.0 | 0.00 Modify | 0.068656 | 0.068656 | 0.068656 | 0.0 | 1.28 Other | | 0.006519 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 335976 ave 335976 max 335976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335976 Ave neighs/atom = 167.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.186863994751, Press = -8.83650399196461 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8406.576 -8406.576 -8483.3577 -8483.3577 297.1533 297.1533 23496.185 23496.185 -950.48221 -950.48221 3000 -8406.0303 -8406.0303 -8482.5597 -8482.5597 296.17661 296.17661 23455.529 23455.529 2809.7767 2809.7767 Loop time of 4.67858 on 1 procs for 1000 steps with 2000 atoms Performance: 18.467 ns/day, 1.300 hours/ns, 213.740 timesteps/s, 427.480 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5945 | 4.5945 | 4.5945 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01827 | 0.01827 | 0.01827 | 0.0 | 0.39 Output | 9.1772e-05 | 9.1772e-05 | 9.1772e-05 | 0.0 | 0.00 Modify | 0.05977 | 0.05977 | 0.05977 | 0.0 | 1.28 Other | | 0.005897 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 335980 ave 335980 max 335980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335980 Ave neighs/atom = 167.99 Neighbor list builds = 0 Dangerous builds = 0 23477.7448611481 LAMMPS calculation completed 06116500782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.709524 ghost atom cutoff = 7.709524 binsize = 3.854762, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8392.7515 -8392.7515 -8476.5228 -8476.5228 324.20358 324.20358 23523.449 23523.449 -3849.6516 -3849.6516 4000 -8399.3382 -8399.3382 -8479.8087 -8479.8087 311.4292 311.4292 23474.796 23474.796 726.56867 726.56867 Loop time of 4.68876 on 1 procs for 1000 steps with 2000 atoms Performance: 18.427 ns/day, 1.302 hours/ns, 213.276 timesteps/s, 426.552 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6051 | 4.6051 | 4.6051 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018117 | 0.018117 | 0.018117 | 0.0 | 0.39 Output | 5.5013e-05 | 5.5013e-05 | 5.5013e-05 | 0.0 | 0.00 Modify | 0.059443 | 0.059443 | 0.059443 | 0.0 | 1.27 Other | | 0.006035 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 335972 ave 335972 max 335972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335972 Ave neighs/atom = 167.986 Neighbor list builds = 0 Dangerous builds = 0 23481.1021514139 LAMMPS calculation completed