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 = 3.9173861 3.9173861 3.9173861 Created orthogonal box = (0 0 0) to (39.173861 39.173861 39.173861) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.173861 39.173861 39.173861) create_atoms CPU = 0.001 seconds Initial system volume: 60115.8675611102 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_500121566391_004#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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22927.602 -22927.602 -23079.135 -23079.135 293.15 293.15 60115.868 60115.868 2692.4357 2692.4357 1000 -22793.817 -22793.817 -22944.412 -22944.412 291.33701 291.33701 60469.34 60469.34 158.41145 158.41145 Loop time of 67.7467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.819 hours/ns, 14.761 timesteps/s, 59.043 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 | 67.565 | 67.565 | 67.565 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019358 | 0.019358 | 0.019358 | 0.0 | 0.03 Output | 6.9671e-05 | 6.9671e-05 | 6.9671e-05 | 0.0 | 0.00 Modify | 0.13968 | 0.13968 | 0.13968 | 0.0 | 0.21 Other | | 0.02235 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 168000 ave 168000 max 168000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168000 Ave neighs/atom = 42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.480072426467, Press = -39.6149599094816 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22793.817 -22793.817 -22944.412 -22944.412 291.33701 291.33701 60469.34 60469.34 158.41145 158.41145 2000 -22789.691 -22789.691 -22941.006 -22941.006 292.72986 292.72986 60484.151 60484.151 -498.24442 -498.24442 Loop time of 69.6404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.241 ns/day, 19.345 hours/ns, 14.359 timesteps/s, 57.438 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 | 69.49 | 69.49 | 69.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.02 Output | 0.00020532 | 0.00020532 | 0.00020532 | 0.0 | 0.00 Modify | 0.12508 | 0.12508 | 0.12508 | 0.0 | 0.18 Other | | 0.01006 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 168018 ave 168018 max 168018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168018 Ave neighs/atom = 42.0045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894944354053, Press = -5.68650104134012 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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 4.147 | 4.147 | 4.147 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22789.691 -22789.691 -22941.006 -22941.006 292.72986 292.72986 60484.151 60484.151 -498.24442 -498.24442 3000 -22789.612 -22789.612 -22935.919 -22935.919 283.03992 283.03992 60486.26 60486.26 -689.08054 -689.08054 Loop time of 61.4482 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.069 hours/ns, 16.274 timesteps/s, 65.095 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 | 61.317 | 61.317 | 61.317 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0128 | 0.0128 | 0.0128 | 0.0 | 0.02 Output | 0.00021724 | 0.00021724 | 0.00021724 | 0.0 | 0.00 Modify | 0.10936 | 0.10936 | 0.10936 | 0.0 | 0.18 Other | | 0.008824 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 168026 ave 168026 max 168026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168026 Ave neighs/atom = 42.0065 Neighbor list builds = 0 Dangerous builds = 0 60476.9169303897 LAMMPS calculation completed