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 = 3.89 3.89 3.89 Created orthogonal box = (0 0 0) to (38.9 38.9 38.9) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (38.9 38.9 38.9) create_atoms CPU = 0.001 seconds Initial system volume: 58863.8702446821 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_786012902615_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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15467.791 -15467.791 -15640 -15640 333.15 333.15 58863.87 58863.87 3124.7671 3124.7671 1000 -15287.218 -15287.218 -15459.543 -15459.543 333.37551 333.37551 59495.048 59495.048 0.76681287 0.76681287 Loop time of 5.63928 on 1 procs for 1000 steps with 4000 atoms Performance: 15.321 ns/day, 1.566 hours/ns, 177.328 timesteps/s, 709.311 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 | 5.4559 | 5.4559 | 5.4559 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02611 | 0.02611 | 0.02611 | 0.0 | 0.46 Output | 0.00016129 | 0.00016129 | 0.00016129 | 0.0 | 0.00 Modify | 0.14432 | 0.14432 | 0.14432 | 0.0 | 2.56 Other | | 0.01274 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.120267144885, Press = -20.6060357035914 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15287.218 -15287.218 -15459.543 -15459.543 333.37551 333.37551 59495.048 59495.048 0.76681287 0.76681287 2000 -15292.324 -15292.324 -15467.538 -15467.538 338.96427 338.96427 59524.275 59524.275 -1309.3261 -1309.3261 Loop time of 7.51655 on 1 procs for 1000 steps with 4000 atoms Performance: 11.495 ns/day, 2.088 hours/ns, 133.040 timesteps/s, 532.159 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 | 7.3555 | 7.3555 | 7.3555 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022338 | 0.022338 | 0.022338 | 0.0 | 0.30 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.12758 | 0.12758 | 0.12758 | 0.0 | 1.70 Other | | 0.01109 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 436456 ave 436456 max 436456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 436456 Ave neighs/atom = 109.114 Neighbor list builds = 0 Dangerous builds = 0 59491.7010513427 LAMMPS calculation completed