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 = 4.0409265 4.0409265 4.0409265 Created orthogonal box = (0 0 0) to (40.409265 40.409265 40.409265) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.409265 40.409265 40.409265) create_atoms CPU = 0.001 seconds Initial system volume: 65984.6388884719 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_338600200739_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 = 10 ghost atom cutoff = 10 binsize = 5, 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) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15448.386 -15448.386 -15620.595 -15620.595 333.15 333.15 65984.639 65984.639 2787.6042 2787.6042 1000 -15281.39 -15281.39 -15454.912 -15454.912 335.69041 335.69041 67344.081 67344.081 485.98342 485.98342 Loop time of 19.3743 on 1 procs for 1000 steps with 4000 atoms Performance: 4.460 ns/day, 5.382 hours/ns, 51.615 timesteps/s, 206.459 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.16 | 19.16 | 19.16 | 0.0 | 98.90 Neigh | 0.022118 | 0.022118 | 0.022118 | 0.0 | 0.11 Comm | 0.034106 | 0.034106 | 0.034106 | 0.0 | 0.18 Output | 0.00020296 | 0.00020296 | 0.00020296 | 0.0 | 0.00 Modify | 0.14035 | 0.14035 | 0.14035 | 0.0 | 0.72 Other | | 0.01722 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8367 ave 8367 max 8367 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: 950686 ave 950686 max 950686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 950686 Ave neighs/atom = 237.6715 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 334.080575603613, Press = -37.8830032310733 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 = 10 ghost atom cutoff = 10 binsize = 5, 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 -15281.39 -15281.39 -15454.912 -15454.912 335.69041 335.69041 67344.081 67344.081 485.98342 485.98342 2000 -15269.397 -15269.397 -15442.82 -15442.82 335.49821 335.49821 67497.154 67497.154 -343.57178 -343.57178 Loop time of 20.2858 on 1 procs for 1000 steps with 4000 atoms Performance: 4.259 ns/day, 5.635 hours/ns, 49.296 timesteps/s, 197.182 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.1 | 20.1 | 20.1 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03304 | 0.03304 | 0.03304 | 0.0 | 0.16 Output | 5.7538e-05 | 5.7538e-05 | 5.7538e-05 | 0.0 | 0.00 Modify | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.68 Other | | 0.01513 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8286 ave 8286 max 8286 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: 953878 ave 953878 max 953878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953878 Ave neighs/atom = 238.4695 Neighbor list builds = 0 Dangerous builds = 0 67439.0899940839 LAMMPS calculation completed