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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds Initial system volume: 66167.2528701086 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_058537087384_002#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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.253 66167.253 2779.8962 2779.8962 1000 -13078.99 -13078.99 -13250.397 -13250.397 331.59865 331.59865 67510.007 67510.007 1033.0588 1033.0588 Loop time of 71.9363 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.982 hours/ns, 13.901 timesteps/s, 55.605 katom-step/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.734 | 71.734 | 71.734 | 0.0 | 99.72 Neigh | 0.010967 | 0.010967 | 0.010967 | 0.0 | 0.02 Comm | 0.035992 | 0.035992 | 0.035992 | 0.0 | 0.05 Output | 0.00012167 | 0.00012167 | 0.00012167 | 0.0 | 0.00 Modify | 0.13775 | 0.13775 | 0.13775 | 0.0 | 0.19 Other | | 0.0171 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 323042 ave 323042 max 323042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323042 Ave neighs/atom = 80.7605 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.748721302136, Press = 83.2462802169448 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13078.99 -13078.99 -13250.397 -13250.397 331.59865 331.59865 67510.007 67510.007 1033.0588 1033.0588 2000 -13097.257 -13097.257 -13267.825 -13267.825 329.97637 329.97637 67483.896 67483.896 45.998053 45.998053 Loop time of 70.041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.456 hours/ns, 14.277 timesteps/s, 57.109 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 | 69.876 | 69.876 | 69.876 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 0.03 Output | 7.9258e-05 | 7.9258e-05 | 7.9258e-05 | 0.0 | 0.00 Modify | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.18 Other | | 0.01372 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 323446 ave 323446 max 323446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323446 Ave neighs/atom = 80.8615 Neighbor list builds = 0 Dangerous builds = 0 67541.9508328219 LAMMPS calculation completed