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 = 4.0469996 4.0469996 4.0469996 Created orthogonal box = (0 0 0) to (40.469996 40.469996 40.469996) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.469996 40.469996 40.469996) create_atoms CPU = 0.001 seconds Initial system volume: 66282.5901451204 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_958395190627_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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, 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 -13255.791 -13255.791 -13428 -13428 333.15 333.15 66282.59 66282.59 2775.086 2775.086 1000 -13084.381 -13084.381 -13258.838 -13258.838 337.50035 337.50035 67870.166 67870.166 -1631.2886 -1631.2886 Loop time of 48.9534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.598 hours/ns, 20.428 timesteps/s, 81.710 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 | 48.755 | 48.755 | 48.755 | 0.0 | 99.60 Neigh | 0.04385 | 0.04385 | 0.04385 | 0.0 | 0.09 Comm | 0.022899 | 0.022899 | 0.022899 | 0.0 | 0.05 Output | 7.9931e-05 | 7.9931e-05 | 7.9931e-05 | 0.0 | 0.00 Modify | 0.11993 | 0.11993 | 0.11993 | 0.0 | 0.24 Other | | 0.01124 | | | 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: 330324 ave 330324 max 330324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330324 Ave neighs/atom = 82.581 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 335.00893041267, Press = -51.0231700093791 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, 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 -13084.381 -13084.381 -13258.838 -13258.838 337.50035 337.50035 67870.166 67870.166 -1631.2886 -1631.2886 2000 -13078.27 -13078.27 -13250.779 -13250.779 333.73159 333.73159 67734.193 67734.193 457.39301 457.39301 Loop time of 48.0779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.797 ns/day, 13.355 hours/ns, 20.800 timesteps/s, 83.198 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 | 47.925 | 47.925 | 47.925 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.04 Output | 5.9e-05 | 5.9e-05 | 5.9e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.25 Other | | 0.01042 | | | 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: 330666 ave 330666 max 330666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330666 Ave neighs/atom = 82.6665 Neighbor list builds = 0 Dangerous builds = 0 67797.9447552969 LAMMPS calculation completed