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 = 4.0896425 4.0896425 4.0896425 Created orthogonal box = (0 0 0) to (40.896425 40.896425 40.896425) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.896425 40.896425 40.896425) create_atoms CPU = 0.001 seconds Initial system volume: 68399.9909211879 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_870117231765_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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) = 7.005 | 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 0 -11269.143 -11269.143 -11399.999 -11399.999 253.15 253.15 68399.991 68399.991 2043.469 2043.469 1000 -11132.041 -11132.041 -11262.903 -11262.903 253.16216 253.16216 69581.893 69581.893 1554.8191 1554.8191 Loop time of 20.5056 on 1 procs for 1000 steps with 4000 atoms Performance: 4.213 ns/day, 5.696 hours/ns, 48.767 timesteps/s, 195.069 katom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.277 | 20.277 | 20.277 | 0.0 | 98.88 Neigh | 0.048979 | 0.048979 | 0.048979 | 0.0 | 0.24 Comm | 0.035099 | 0.035099 | 0.035099 | 0.0 | 0.17 Output | 0.00013084 | 0.00013084 | 0.00013084 | 0.0 | 0.00 Modify | 0.13022 | 0.13022 | 0.13022 | 0.0 | 0.64 Other | | 0.01423 | | | 0.07 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: 889714 ave 889714 max 889714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889714 Ave neighs/atom = 222.4285 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.874338611629, Press = 45.5777604526747 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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 -11132.041 -11132.041 -11262.903 -11262.903 253.16216 253.16216 69581.893 69581.893 1554.8191 1554.8191 2000 -11133.551 -11133.551 -11267.11 -11267.11 258.37866 258.37866 69584.399 69584.399 972.14129 972.14129 Loop time of 21.6679 on 1 procs for 1000 steps with 4000 atoms Performance: 3.987 ns/day, 6.019 hours/ns, 46.151 timesteps/s, 184.605 katom-step/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.483 | 21.483 | 21.483 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032906 | 0.032906 | 0.032906 | 0.0 | 0.15 Output | 7.1204e-05 | 7.1204e-05 | 7.1204e-05 | 0.0 | 0.00 Modify | 0.13853 | 0.13853 | 0.13853 | 0.0 | 0.64 Other | | 0.01332 | | | 0.06 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: 890010 ave 890010 max 890010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890010 Ave neighs/atom = 222.5025 Neighbor list builds = 0 Dangerous builds = 0 69678.8220057248 LAMMPS calculation completed