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 = 3.5240105 3.5240105 3.5240105 Created orthogonal box = (0 0 0) to (35.240105 35.240105 35.240105) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.240105 35.240105 35.240105) create_atoms CPU = 0.000 seconds Initial system volume: 43763.4533550221 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_535504325462_003#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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17960.045 -17960.045 -18111.578 -18111.578 293.15 293.15 43763.453 43763.453 3698.4023 3698.4023 1000 -17804.087 -17804.087 -17955.681 -17955.681 293.26914 293.26914 44271.744 44271.744 -1428.3545 -1428.3545 Loop time of 12.312 on 1 procs for 1000 steps with 4000 atoms Performance: 7.018 ns/day, 3.420 hours/ns, 81.222 timesteps/s, 324.887 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.13 | 12.13 | 12.13 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032845 | 0.032845 | 0.032845 | 0.0 | 0.27 Output | 9.569e-05 | 9.569e-05 | 9.569e-05 | 0.0 | 0.00 Modify | 0.13534 | 0.13534 | 0.13534 | 0.0 | 1.10 Other | | 0.01397 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.425194630415, Press = -17.6302515605783 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17804.087 -17804.087 -17955.681 -17955.681 293.26914 293.26914 44271.744 44271.744 -1428.3545 -1428.3545 2000 -17803.802 -17803.802 -17955.878 -17955.878 294.2012 294.2012 44217.039 44217.039 679.93742 679.93742 Loop time of 12.6654 on 1 procs for 1000 steps with 4000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.955 timesteps/s, 315.820 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 | 12.482 | 12.482 | 12.482 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031555 | 0.031555 | 0.031555 | 0.0 | 0.25 Output | 5.8239e-05 | 5.8239e-05 | 5.8239e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 1.09 Other | | 0.01332 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 695236 ave 695236 max 695236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695236 Ave neighs/atom = 173.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813070719334, Press = 5.79602427150687 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17803.802 -17803.802 -17955.878 -17955.878 294.2012 294.2012 44217.039 44217.039 679.93742 679.93742 3000 -17809.224 -17809.224 -17958.964 -17958.964 289.68198 289.68198 44258.299 44258.299 -1326.269 -1326.269 Loop time of 12.235 on 1 procs for 1000 steps with 4000 atoms Performance: 7.062 ns/day, 3.399 hours/ns, 81.733 timesteps/s, 326.932 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 | 12.063 | 12.063 | 12.063 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030158 | 0.030158 | 0.030158 | 0.0 | 0.25 Output | 5.4783e-05 | 5.4783e-05 | 5.4783e-05 | 0.0 | 0.00 Modify | 0.12904 | 0.12904 | 0.12904 | 0.0 | 1.05 Other | | 0.01238 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 695860 ave 695860 max 695860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695860 Ave neighs/atom = 173.965 Neighbor list builds = 0 Dangerous builds = 0 44236.2453815039 LAMMPS calculation completed