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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2072910155 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_266134052596_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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, 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 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.207 43614.207 3204.7634 3204.7634 1000 -17536.779 -17536.779 -17666.013 -17666.013 250.01162 250.01162 43848.194 43848.194 890.6966 890.6966 Loop time of 17.3767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.972 ns/day, 4.827 hours/ns, 57.548 timesteps/s, 230.193 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 | 17.204 | 17.204 | 17.204 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030941 | 0.030941 | 0.030941 | 0.0 | 0.18 Output | 0.0001224 | 0.0001224 | 0.0001224 | 0.0 | 0.00 Modify | 0.12713 | 0.12713 | 0.12713 | 0.0 | 0.73 Other | | 0.01482 | | | 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: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.381003051522, Press = 46.2387204963095 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, 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) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17536.779 -17536.779 -17666.013 -17666.013 250.01162 250.01162 43848.194 43848.194 890.6966 890.6966 2000 -17533.026 -17533.026 -17662.801 -17662.801 251.05783 251.05783 43839.726 43839.726 1307.5982 1307.5982 Loop time of 20.5242 on 1 procs for 1000 steps with 4000 atoms Performance: 4.210 ns/day, 5.701 hours/ns, 48.723 timesteps/s, 194.892 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 | 20.343 | 20.343 | 20.343 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033059 | 0.033059 | 0.033059 | 0.0 | 0.16 Output | 7.1654e-05 | 7.1654e-05 | 7.1654e-05 | 0.0 | 0.00 Modify | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.65 Other | | 0.01388 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8443 ave 8443 max 8443 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: 976868 ave 976868 max 976868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976868 Ave neighs/atom = 244.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969989690115, Press = 5.43578442234422 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 = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.006 | 7.006 | 7.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17533.026 -17533.026 -17662.801 -17662.801 251.05783 251.05783 43839.726 43839.726 1307.5982 1307.5982 3000 -17544.734 -17544.734 -17677.295 -17677.295 256.44732 256.44732 43818.086 43818.086 1651.6796 1651.6796 Loop time of 17.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.389 timesteps/s, 233.555 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 | 16.981 | 16.981 | 16.981 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026224 | 0.026224 | 0.026224 | 0.0 | 0.15 Output | 7.3858e-05 | 7.3858e-05 | 7.3858e-05 | 0.0 | 0.00 Modify | 0.1093 | 0.1093 | 0.1093 | 0.0 | 0.64 Other | | 0.01035 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8392 ave 8392 max 8392 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: 977062 ave 977062 max 977062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977062 Ave neighs/atom = 244.2655 Neighbor list builds = 0 Dangerous builds = 0 43869.4358022557 LAMMPS calculation completed