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 = 3.5200244 3.5200244 3.5200244 Created orthogonal box = (0 0 0) to (35.200244 35.200244 35.200244) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.200244 35.200244 35.200244) create_atoms CPU = 0.001 seconds Initial system volume: 43615.1131909852 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_532072268679_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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, 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 -17624.262 -17624.262 -17796.471 -17796.471 333.15 333.15 43615.113 43615.113 4217.3503 4217.3503 1000 -17449.724 -17449.724 -17619.789 -17619.789 329.00141 329.00141 43958.894 43958.894 -50.480644 -50.480644 Loop time of 14.3678 on 1 procs for 1000 steps with 4000 atoms Performance: 6.013 ns/day, 3.991 hours/ns, 69.600 timesteps/s, 278.400 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 | 14.181 | 14.181 | 14.181 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033345 | 0.033345 | 0.033345 | 0.0 | 0.23 Output | 0.00011042 | 0.00011042 | 0.00011042 | 0.0 | 0.00 Modify | 0.13607 | 0.13607 | 0.13607 | 0.0 | 0.95 Other | | 0.01759 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.855874825773, Press = 100.669354574951 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 = 8.4 ghost atom cutoff = 8.4 binsize = 4.2, 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 -17449.724 -17449.724 -17619.789 -17619.789 329.00141 329.00141 43958.894 43958.894 -50.480644 -50.480644 2000 -17450.766 -17450.766 -17621.224 -17621.224 329.76309 329.76309 43974.538 43974.538 -871.4794 -871.4794 Loop time of 13.9543 on 1 procs for 1000 steps with 4000 atoms Performance: 6.192 ns/day, 3.876 hours/ns, 71.663 timesteps/s, 286.650 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.77 | 13.77 | 13.77 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02999 | 0.02999 | 0.02999 | 0.0 | 0.21 Output | 0.00010493 | 0.00010493 | 0.00010493 | 0.0 | 0.00 Modify | 0.13851 | 0.13851 | 0.13851 | 0.0 | 0.99 Other | | 0.01585 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 886336 ave 886336 max 886336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886336 Ave neighs/atom = 221.584 Neighbor list builds = 0 Dangerous builds = 0 43957.1313240929 LAMMPS calculation completed