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 = 3.6150001 3.6150001 3.6150001 Created orthogonal box = (0 0 0) to (36.150001 36.150001 36.150001) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.150001 36.150001 36.150001) create_atoms CPU = 0.001 seconds Initial system volume: 47241.6366698609 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_001#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) = 7.005 | 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 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47241.637 47241.637 3893.5585 3893.5585 1000 -13809.05 -13809.05 -13983.893 -13983.893 338.2446 338.2446 47894.703 47894.703 2447.5288 2447.5288 Loop time of 21.103 on 1 procs for 1000 steps with 4000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.387 timesteps/s, 189.546 katom-step/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.878 | 20.878 | 20.878 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041051 | 0.041051 | 0.041051 | 0.0 | 0.19 Output | 6.3747e-05 | 6.3747e-05 | 6.3747e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.76 Other | | 0.02375 | | | 0.11 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.546825683746, Press = 79.4962553157905 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) = 7.005 | 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 -13809.05 -13809.05 -13983.893 -13983.893 338.2446 338.2446 47894.703 47894.703 2447.5288 2447.5288 2000 -13810.288 -13810.288 -13983.724 -13983.724 335.52381 335.52381 47943.552 47943.552 1108.3722 1108.3722 Loop time of 20.9016 on 1 procs for 1000 steps with 4000 atoms Performance: 4.134 ns/day, 5.806 hours/ns, 47.843 timesteps/s, 191.373 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 | 20.68 | 20.68 | 20.68 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038941 | 0.038941 | 0.038941 | 0.0 | 0.19 Output | 4.7977e-05 | 4.7977e-05 | 4.7977e-05 | 0.0 | 0.00 Modify | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.76 Other | | 0.02289 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199 ave 8199 max 8199 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: 899566 ave 899566 max 899566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899566 Ave neighs/atom = 224.8915 Neighbor list builds = 0 Dangerous builds = 0 47981.9950919642 LAMMPS calculation completed d