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 = 4.0499989 4.0499989 4.0499989 Created orthogonal box = (0 0 0) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499989 40.499989 40.499989) create_atoms CPU = 0.001 seconds Initial system volume: 66430.0698596988 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_315820974149_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 -13267.751 -13267.751 -13439.96 -13439.96 333.15 333.15 66430.07 66430.07 2768.9234 2768.9234 1000 -13073.898 -13073.898 -13248.099 -13248.099 337.00276 337.00276 68273.208 68273.208 -193.4138 -193.4138 Loop time of 45.4492 on 1 procs for 1000 steps with 4000 atoms Performance: 1.901 ns/day, 12.625 hours/ns, 22.003 timesteps/s, 88.010 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 | 45.226 | 45.226 | 45.226 | 0.0 | 99.51 Neigh | 0.012711 | 0.012711 | 0.012711 | 0.0 | 0.03 Comm | 0.029827 | 0.029827 | 0.029827 | 0.0 | 0.07 Output | 0.00013613 | 0.00013613 | 0.00013613 | 0.0 | 0.00 Modify | 0.15942 | 0.15942 | 0.15942 | 0.0 | 0.35 Other | | 0.02128 | | | 0.05 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: 320588 ave 320588 max 320588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320588 Ave neighs/atom = 80.147 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 331.965101619547, Press = -15.742794425921 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 -13073.898 -13073.898 -13248.099 -13248.099 337.00276 337.00276 68273.208 68273.208 -193.4138 -193.4138 2000 -13089.006 -13089.006 -13261.447 -13261.447 333.59955 333.59955 68156.263 68156.263 -224.81708 -224.81708 Loop time of 43.0625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.006 ns/day, 11.962 hours/ns, 23.222 timesteps/s, 92.888 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 | 42.856 | 42.856 | 42.856 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027919 | 0.027919 | 0.027919 | 0.0 | 0.06 Output | 7.5051e-05 | 7.5051e-05 | 7.5051e-05 | 0.0 | 0.00 Modify | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.37 Other | | 0.02001 | | | 0.05 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: 320466 ave 320466 max 320466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320466 Ave neighs/atom = 80.1165 Neighbor list builds = 0 Dangerous builds = 0 68200.409834869 LAMMPS calculation completed