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 = 5.4268355 5.4268355 5.4268355 Created orthogonal box = (0 0 0) to (54.268355 54.268355 54.268355) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.268355 54.268355 54.268355) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 159823.255831311 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_722489435928_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 = 5.4656875 ghost atom cutoff = 5.4656875 binsize = 2.7328438, bins = 20 20 20 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -37599.862 -37599.862 -37923.644 -37923.644 313.15 313.15 159823.26 159823.26 2163.8756 2163.8756 1000 -37269.227 -37269.227 -37593.85 -37593.85 313.96307 313.96307 161121.11 161121.11 -596.58409 -596.58409 Loop time of 28.9617 on 1 procs for 1000 steps with 8000 atoms Performance: 2.983 ns/day, 8.045 hours/ns, 34.528 timesteps/s, 276.227 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.625 | 28.625 | 28.625 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032795 | 0.032795 | 0.032795 | 0.0 | 0.11 Output | 8.5541e-05 | 8.5541e-05 | 8.5541e-05 | 0.0 | 0.00 Modify | 0.27061 | 0.27061 | 0.27061 | 0.0 | 0.93 Other | | 0.03287 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.708591177337, Press = -6.77240838084348 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 = 5.4656875 ghost atom cutoff = 5.4656875 binsize = 2.7328438, bins = 20 20 20 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -37269.227 -37269.227 -37593.85 -37593.85 313.96307 313.96307 161121.11 161121.11 -596.58409 -596.58409 2000 -37211.938 -37211.938 -37541.218 -37541.218 318.46702 318.46702 161222.61 161222.61 160.21465 160.21465 Loop time of 33.0125 on 1 procs for 1000 steps with 8000 atoms Performance: 2.617 ns/day, 9.170 hours/ns, 30.292 timesteps/s, 242.333 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 | 32.656 | 32.656 | 32.656 | 0.0 | 98.92 Neigh | 0.009466 | 0.009466 | 0.009466 | 0.0 | 0.03 Comm | 0.02988 | 0.02988 | 0.02988 | 0.0 | 0.09 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.00 Modify | 0.28985 | 0.28985 | 0.28985 | 0.0 | 0.88 Other | | 0.02717 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 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: 253628 ave 253628 max 253628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 253628 Ave neighs/atom = 31.7035 Neighbor list builds = 1 Dangerous builds = 0 161074.705199536 LAMMPS calculation completed