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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds Initial system volume: 66167.2499448559 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_353977746962_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.25 66167.25 2779.9252 2779.9252 1000 -13078.982 -13078.982 -13250.393 -13250.393 331.60656 331.60656 67507.752 67507.752 1062.5527 1062.5527 Loop time of 69.4544 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.293 hours/ns, 14.398 timesteps/s, 57.592 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.238 | 69.238 | 69.238 | 0.0 | 99.69 Neigh | 0.011738 | 0.011738 | 0.011738 | 0.0 | 0.02 Comm | 0.029879 | 0.029879 | 0.029879 | 0.0 | 0.04 Output | 0.00015769 | 0.00015769 | 0.00015769 | 0.0 | 0.00 Modify | 0.15536 | 0.15536 | 0.15536 | 0.0 | 0.22 Other | | 0.01966 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 277774 ave 277774 max 277774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277774 Ave neighs/atom = 69.4435 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.75051704969, Press = 82.4477499737962 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13078.982 -13078.982 -13250.393 -13250.393 331.60656 331.60656 67507.752 67507.752 1062.5527 1062.5527 2000 -13096.668 -13096.668 -13267.794 -13267.794 331.05408 331.05408 67468.317 67468.317 235.47633 235.47633 Loop time of 65.4131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.170 hours/ns, 15.287 timesteps/s, 61.150 katom-step/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 | 65.232 | 65.232 | 65.232 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 0.04 Output | 6.6645e-05 | 6.6645e-05 | 6.6645e-05 | 0.0 | 0.00 Modify | 0.14127 | 0.14127 | 0.14127 | 0.0 | 0.22 Other | | 0.01468 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840 ave 5840 max 5840 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: 278952 ave 278952 max 278952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278952 Ave neighs/atom = 69.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.922112260476, Press = 5.09184222325169 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 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) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13096.668 -13096.668 -13267.794 -13267.794 331.05408 331.05408 67468.317 67468.317 235.47633 235.47633 3000 -13096.675 -13096.675 -13267.138 -13267.138 329.77359 329.77359 67523.483 67523.483 -426.97521 -426.97521 Loop time of 61.156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.413 ns/day, 16.988 hours/ns, 16.352 timesteps/s, 65.406 katom-step/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 | 60.999 | 60.999 | 60.999 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021911 | 0.021911 | 0.021911 | 0.0 | 0.04 Output | 0.00012334 | 0.00012334 | 0.00012334 | 0.0 | 0.00 Modify | 0.12431 | 0.12431 | 0.12431 | 0.0 | 0.20 Other | | 0.01085 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 280182 ave 280182 max 280182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280182 Ave neighs/atom = 70.0455 Neighbor list builds = 0 Dangerous builds = 0 67541.0554481408 LAMMPS calculation completed