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 = 5.4740514 5.4740514 5.4740514 Created orthogonal box = (0 0 0) to (54.740514 54.740514 54.740514) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.740514 54.740514 54.740514) create_atoms CPU = 0.001 seconds Initial system volume: 164031.253093386 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_869330304805_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 = 6.9 ghost atom cutoff = 6.9 binsize = 3.45, bins = 16 16 16 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) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43002.449 -43002.449 -43346.91 -43346.91 333.15 333.15 164031.25 164031.25 2242.9896 2242.9896 1000 -42646.83 -42646.83 -42994.756 -42994.756 336.50089 336.50089 164266.38 164266.38 191.16266 191.16266 Loop time of 1708.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 474.616 hours/ns, 0.585 timesteps/s, 4.682 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 | 1708.3 | 1708.3 | 1708.3 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034366 | 0.034366 | 0.034366 | 0.0 | 0.00 Output | 0.00010202 | 0.00010202 | 0.00010202 | 0.0 | 0.00 Modify | 0.24001 | 0.24001 | 0.24001 | 0.0 | 0.01 Other | | 0.02388 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.080832208209, Press = 37.8621933326534 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 = 6.9 ghost atom cutoff = 6.9 binsize = 3.45, bins = 16 16 16 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) = 8.141 | 8.141 | 8.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -42646.83 -42646.83 -42994.756 -42994.756 336.50089 336.50089 164266.38 164266.38 191.16266 191.16266 2000 -42643.433 -42643.433 -42988.656 -42988.656 333.88697 333.88697 164375.85 164375.85 -445.10748 -445.10748 Loop time of 1707.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.051 ns/day, 474.202 hours/ns, 0.586 timesteps/s, 4.686 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 | 1706.8 | 1706.8 | 1706.8 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032151 | 0.032151 | 0.032151 | 0.0 | 0.00 Output | 8.3718e-05 | 8.3718e-05 | 8.3718e-05 | 0.0 | 0.00 Modify | 0.24235 | 0.24235 | 0.24235 | 0.0 | 0.01 Other | | 0.0202 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8063 ave 8063 max 8063 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: 556064 ave 556064 max 556064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 556064 Ave neighs/atom = 69.508 Neighbor list builds = 0 Dangerous builds = 0 164308.985680839 LAMMPS calculation completed d