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 = 4.0445274 4.0445274 4.0445274 Created orthogonal box = (0 0 0) to (40.445274 40.445274 40.445274) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.445274 40.445274 40.445274) create_atoms CPU = 0.001 seconds Initial system volume: 66161.1936860816 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_722733117926_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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 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) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13106.159 -13106.159 -13247.353 -13247.353 273.15 273.15 66161.194 66161.194 2279.4642 2279.4642 1000 -12962.854 -12962.854 -13103.371 -13103.371 271.83959 271.83959 68000.987 68000.987 165.26192 165.26192 Loop time of 23.2745 on 1 procs for 1000 steps with 4000 atoms Performance: 3.712 ns/day, 6.465 hours/ns, 42.965 timesteps/s, 171.862 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 | 23.059 | 23.059 | 23.059 | 0.0 | 99.07 Neigh | 0.02414 | 0.02414 | 0.02414 | 0.0 | 0.10 Comm | 0.033593 | 0.033593 | 0.033593 | 0.0 | 0.14 Output | 0.00013025 | 0.00013025 | 0.00013025 | 0.0 | 0.00 Modify | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.61 Other | | 0.01561 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8268 ave 8268 max 8268 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: 942850 ave 942850 max 942850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942850 Ave neighs/atom = 235.7125 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 273.120886419545, Press = -8.45751980532275 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12962.854 -12962.854 -13103.371 -13103.371 271.83959 271.83959 68000.987 68000.987 165.26192 165.26192 2000 -12961.48 -12961.48 -13103.951 -13103.951 275.61955 275.61955 68057.109 68057.109 -704.91014 -704.91014 Loop time of 22.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 3.918 ns/day, 6.125 hours/ns, 45.350 timesteps/s, 181.400 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 | 21.874 | 21.874 | 21.874 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030505 | 0.030505 | 0.030505 | 0.0 | 0.14 Output | 8.8817e-05 | 8.8817e-05 | 8.8817e-05 | 0.0 | 0.00 Modify | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.60 Other | | 0.01353 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8271 ave 8271 max 8271 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: 944602 ave 944602 max 944602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944602 Ave neighs/atom = 236.1505 Neighbor list builds = 0 Dangerous builds = 0 68007.2857060047 LAMMPS calculation completed