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 = 5.4305457 5.4305457 5.4305457 Created orthogonal box = (0 0 0) to (54.305457 54.305457 54.305457) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.305457 54.305457 54.305457) create_atoms CPU = 0.001 seconds Initial system volume: 160151.280490546 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_533426548156_002#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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 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) = 4.677 | 4.677 | 4.677 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36509.899 -36509.899 -36854.36 -36854.36 333.15 333.15 160151.28 160151.28 2297.3495 2297.3495 1000 -36138.111 -36138.111 -36483.159 -36483.159 333.71761 333.71761 158175.29 158175.29 340.98597 340.98597 Loop time of 80.3938 on 1 procs for 1000 steps with 8000 atoms Performance: 1.075 ns/day, 22.332 hours/ns, 12.439 timesteps/s, 99.510 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 | 80.055 | 80.055 | 80.055 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030148 | 0.030148 | 0.030148 | 0.0 | 0.04 Output | 0.00012205 | 0.00012205 | 0.00012205 | 0.0 | 0.00 Modify | 0.28167 | 0.28167 | 0.28167 | 0.0 | 0.35 Other | | 0.02655 | | | 0.03 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.807060147963, Press = 5.11074379414352 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 17 17 17 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) = 5.06 | 5.06 | 5.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36138.111 -36138.111 -36483.159 -36483.159 333.71761 333.71761 158175.29 158175.29 340.98597 340.98597 2000 -36144.765 -36144.765 -36484.808 -36484.808 328.87771 328.87771 158329.82 158329.82 -453.09949 -453.09949 Loop time of 79.2298 on 1 procs for 1000 steps with 8000 atoms Performance: 1.090 ns/day, 22.008 hours/ns, 12.622 timesteps/s, 100.972 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.895 | 78.895 | 78.895 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037122 | 0.037122 | 0.037122 | 0.0 | 0.05 Output | 0.00018537 | 0.00018537 | 0.00018537 | 0.0 | 0.00 Modify | 0.25955 | 0.25955 | 0.25955 | 0.0 | 0.33 Other | | 0.03821 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6732 ave 6732 max 6732 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: 393606 ave 393606 max 393606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 393606 Ave neighs/atom = 49.20075 Neighbor list builds = 0 Dangerous builds = 0 158230.255911395 LAMMPS calculation completed d