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 = 3.5199994 3.5199994 3.5199994 Created orthogonal box = (0 0 0) to (35.199994 35.199994 35.199994) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.199994 35.199994 35.199994) create_atoms CPU = 0.001 seconds Initial system volume: 43614.1869077182 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_400591584784_005#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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, 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 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.187 43614.187 3204.6923 3204.6923 1000 -17547.125 -17547.125 -17677.591 -17677.591 252.39381 252.39381 44001.148 44001.148 984.58729 984.58729 Loop time of 12.7562 on 1 procs for 1000 steps with 4000 atoms Performance: 6.773 ns/day, 3.543 hours/ns, 78.393 timesteps/s, 313.574 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 | 12.567 | 12.567 | 12.567 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032457 | 0.032457 | 0.032457 | 0.0 | 0.25 Output | 0.00011403 | 0.00011403 | 0.00011403 | 0.0 | 0.00 Modify | 0.14157 | 0.14157 | 0.14157 | 0.0 | 1.11 Other | | 0.01502 | | | 0.12 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 = 252.586016856187, Press = 49.6357579423332 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, 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 -17547.125 -17547.125 -17677.591 -17677.591 252.39381 252.39381 44001.148 44001.148 984.58729 984.58729 2000 -17551.254 -17551.254 -17681.118 -17681.118 251.22929 251.22929 43981.396 43981.396 1531.8489 1531.8489 Loop time of 13.5899 on 1 procs for 1000 steps with 4000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.584 timesteps/s, 294.337 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 | 13.405 | 13.405 | 13.405 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030478 | 0.030478 | 0.030478 | 0.0 | 0.22 Output | 7.0613e-05 | 7.0613e-05 | 7.0613e-05 | 0.0 | 0.00 Modify | 0.14108 | 0.14108 | 0.14108 | 0.0 | 1.04 Other | | 0.01366 | | | 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: 715216 ave 715216 max 715216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715216 Ave neighs/atom = 178.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.400798696522, Press = 6.63025626491136 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, 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 -17551.254 -17551.254 -17681.118 -17681.118 251.22929 251.22929 43981.396 43981.396 1531.8489 1531.8489 3000 -17539.55 -17539.55 -17672.903 -17672.903 257.9788 257.9788 43993.885 43993.885 1774.5526 1774.5526 Loop time of 13.3094 on 1 procs for 1000 steps with 4000 atoms Performance: 6.492 ns/day, 3.697 hours/ns, 75.135 timesteps/s, 300.540 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 | 13.141 | 13.141 | 13.141 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029444 | 0.029444 | 0.029444 | 0.0 | 0.22 Output | 5.4372e-05 | 5.4372e-05 | 5.4372e-05 | 0.0 | 0.00 Modify | 0.12641 | 0.12641 | 0.12641 | 0.0 | 0.95 Other | | 0.01232 | | | 0.09 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: 715404 ave 715404 max 715404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715404 Ave neighs/atom = 178.851 Neighbor list builds = 0 Dangerous builds = 0 44026.2266750037 LAMMPS calculation completed