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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0 0 0) to (40.499992 40.499992 40.499992) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499992 40.499992 40.499992) create_atoms CPU = 0.001 seconds Initial system volume: 66430.0845246695 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_262519520678_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13281.144 -13281.144 -13412 -13412 253.15 253.15 66430.085 66430.085 2104.0143 2104.0143 1000 -13149.393 -13149.393 -13284.42 -13284.42 261.21922 261.21922 67252.355 67252.355 -1391.9951 -1391.9951 Loop time of 77.7481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.597 hours/ns, 12.862 timesteps/s, 51.448 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 | 77.558 | 77.558 | 77.558 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027064 | 0.027064 | 0.027064 | 0.0 | 0.03 Output | 0.0001222 | 0.0001222 | 0.0001222 | 0.0 | 0.00 Modify | 0.146 | 0.146 | 0.146 | 0.0 | 0.19 Other | | 0.01663 | | | 0.02 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.263958008064, Press = -74.760266257309 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 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13149.393 -13149.393 -13284.42 -13284.42 261.21922 261.21922 67252.355 67252.355 -1391.9951 -1391.9951 2000 -13153.057 -13153.057 -13284.058 -13284.058 253.42875 253.42875 67078.47 67078.47 583.52791 583.52791 Loop time of 77.0822 on 1 procs for 1000 steps with 4000 atoms Performance: 1.121 ns/day, 21.412 hours/ns, 12.973 timesteps/s, 51.893 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 | 76.902 | 76.902 | 76.902 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025068 | 0.025068 | 0.025068 | 0.0 | 0.03 Output | 5.7428e-05 | 5.7428e-05 | 5.7428e-05 | 0.0 | 0.00 Modify | 0.1399 | 0.1399 | 0.1399 | 0.0 | 0.18 Other | | 0.01545 | | | 0.02 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: 323490 ave 323490 max 323490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323490 Ave neighs/atom = 80.8725 Neighbor list builds = 0 Dangerous builds = 0 67147.8234528302 LAMMPS calculation completed