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 = 3.5196186 3.5196186 3.5196186 Created orthogonal box = (0 0 0) to (35.196186 35.196186 35.196186) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.196186 35.196186 35.196186) create_atoms CPU = 0.001 seconds Initial system volume: 43600.0313553922 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_870117231765_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 8 8 8 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) = 9.054 | 9.054 | 9.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.781 -17627.781 -17799.99 -17799.99 333.15 333.15 43600.031 43600.031 4218.7007 4218.7007 1000 -17449.705 -17449.705 -17622.324 -17622.324 333.94355 333.94355 44076.428 44076.428 2603.6393 2603.6393 Loop time of 27.4128 on 1 procs for 1000 steps with 4000 atoms Performance: 3.152 ns/day, 7.615 hours/ns, 36.479 timesteps/s, 145.917 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 | 27.236 | 27.236 | 27.236 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039374 | 0.039374 | 0.039374 | 0.0 | 0.14 Output | 0.00016043 | 0.00016043 | 0.00016043 | 0.0 | 0.00 Modify | 0.12358 | 0.12358 | 0.12358 | 0.0 | 0.45 Other | | 0.01357 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.472e+06 ave 1.472e+06 max 1.472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1472000 Ave neighs/atom = 368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000921815169, Press = 103.197429119086 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 8 8 8 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) = 9.056 | 9.056 | 9.056 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17449.705 -17449.705 -17622.324 -17622.324 333.94355 333.94355 44076.428 44076.428 2603.6393 2603.6393 2000 -17446.888 -17446.888 -17620.154 -17620.154 335.19543 335.19543 44130.624 44130.624 829.01442 829.01442 Loop time of 28.9731 on 1 procs for 1000 steps with 4000 atoms Performance: 2.982 ns/day, 8.048 hours/ns, 34.515 timesteps/s, 138.059 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 | 28.793 | 28.793 | 28.793 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04013 | 0.04013 | 0.04013 | 0.0 | 0.14 Output | 7.8818e-05 | 7.8818e-05 | 7.8818e-05 | 0.0 | 0.00 Modify | 0.12661 | 0.12661 | 0.12661 | 0.0 | 0.44 Other | | 0.01358 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.45828e+06 ave 1.45828e+06 max 1.45828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1458280 Ave neighs/atom = 364.57 Neighbor list builds = 0 Dangerous builds = 0 44151.5941686642 LAMMPS calculation completed