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 = 4.0501994 4.0501994 4.0501994 Created orthogonal box = (0 0 0) to (40.501994 40.501994 40.501994) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.501994 40.501994 40.501994) create_atoms CPU = 0.001 seconds Initial system volume: 66439.936939785 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 = 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) = 7.005 | 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 0 -14178.816 -14178.816 -14320.01 -14320.01 273.15 273.15 66439.937 66439.937 2269.8915 2269.8915 1000 -14017.917 -14017.917 -14161.79 -14161.79 278.33297 278.33297 69386.454 69386.454 312.15151 312.15151 Loop time of 20.1179 on 1 procs for 1000 steps with 4000 atoms Performance: 4.295 ns/day, 5.588 hours/ns, 49.707 timesteps/s, 198.828 katom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.731 | 19.731 | 19.731 | 0.0 | 98.08 Neigh | 0.21239 | 0.21239 | 0.21239 | 0.0 | 1.06 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 0.17 Output | 0.0001218 | 0.0001218 | 0.0001218 | 0.0 | 0.00 Modify | 0.12616 | 0.12616 | 0.12616 | 0.0 | 0.63 Other | | 0.01345 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201 ave 8201 max 8201 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: 887706 ave 887706 max 887706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887706 Ave neighs/atom = 221.9265 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 274.070541958718, Press = 16.6150171317374 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 = 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 -14017.917 -14017.917 -14161.79 -14161.79 278.33297 278.33297 69386.454 69386.454 312.15151 312.15151 2000 -14014.661 -14014.661 -14156.844 -14156.844 275.06264 275.06264 69441.398 69441.398 378.63276 378.63276 Loop time of 20.0434 on 1 procs for 1000 steps with 4000 atoms Performance: 4.311 ns/day, 5.568 hours/ns, 49.892 timesteps/s, 199.567 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 | 19.704 | 19.704 | 19.704 | 0.0 | 98.31 Neigh | 0.1681 | 0.1681 | 0.1681 | 0.0 | 0.84 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 0.16 Output | 6.0424e-05 | 6.0424e-05 | 6.0424e-05 | 0.0 | 0.00 Modify | 0.12589 | 0.12589 | 0.12589 | 0.0 | 0.63 Other | | 0.01247 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8202 ave 8202 max 8202 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: 887908 ave 887908 max 887908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 887908 Ave neighs/atom = 221.977 Neighbor list builds = 7 Dangerous builds = 0 69569.0702221192 LAMMPS calculation completed d