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 = 5.3635286 5.3635286 5.3635286 Created orthogonal box = (0 0 0) to (53.635286 53.635286 53.635286) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (53.635286 53.635286 53.635286) create_atoms CPU = 0.001 seconds Initial system volume: 154294.981313303 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_959249795837_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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 20.94 | 20.94 | 20.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -4308.0527 -4308.0527 -4459.5852 -4459.5852 293.15 293.15 154294.98 154294.98 1049.0015 1049.0015 1000 -4149.9799 -4149.9799 -4301.9366 -4301.9366 293.97059 293.97059 158220.86 158220.86 481.94414 481.94414 Loop time of 22.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 3.925 ns/day, 6.115 hours/ns, 45.424 timesteps/s, 181.697 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.297 | 21.297 | 21.297 | 0.0 | 96.74 Neigh | 0.46456 | 0.46456 | 0.46456 | 0.0 | 2.11 Comm | 0.077741 | 0.077741 | 0.077741 | 0.0 | 0.35 Output | 0.0001372 | 0.0001372 | 0.0001372 | 0.0 | 0.00 Modify | 0.14386 | 0.14386 | 0.14386 | 0.0 | 0.65 Other | | 0.03188 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.75808e+06 ave 3.75808e+06 max 3.75808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3758078 Ave neighs/atom = 939.5195 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 294.357831047397, Press = 9.49429459578728 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -4149.9799 -4149.9799 -4301.9366 -4301.9366 293.97059 293.97059 158220.86 158220.86 481.94414 481.94414 2000 -4152.9997 -4152.9997 -4305.066 -4305.066 294.18274 294.18274 158289.44 158289.44 178.26637 178.26637 Loop time of 20.3456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.247 ns/day, 5.652 hours/ns, 49.151 timesteps/s, 196.603 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.044 | 20.044 | 20.044 | 0.0 | 98.52 Neigh | 0.084787 | 0.084787 | 0.084787 | 0.0 | 0.42 Comm | 0.065313 | 0.065313 | 0.065313 | 0.0 | 0.32 Output | 5.5063e-05 | 5.5063e-05 | 5.5063e-05 | 0.0 | 0.00 Modify | 0.1298 | 0.1298 | 0.1298 | 0.0 | 0.64 Other | | 0.0215 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 3.75362e+06 ave 3.75362e+06 max 3.75362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3753622 Ave neighs/atom = 938.4055 Neighbor list builds = 1 Dangerous builds = 0 158511.125383368 LAMMPS calculation completed d