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 = 5.6580326 5.6580326 5.6580326 Created orthogonal box = (0 0 0) to (56.580326 56.580326 56.580326) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (56.580326 56.580326 56.580326) create_atoms CPU = 0.001 seconds Initial system volume: 181132.482255555 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_657096500078_001#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 = 18 18 18 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) = 4.683 | 4.683 | 4.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -30455.539 -30455.539 -30800 -30800 333.15 333.15 181132.48 181132.48 2031.2481 2031.2481 1000 -30073.689 -30073.689 -30424.029 -30424.029 338.83602 338.83602 182540.66 182540.66 -484.38564 -484.38564 Loop time of 20.2136 on 1 procs for 1000 steps with 8000 atoms Performance: 4.274 ns/day, 5.615 hours/ns, 49.472 timesteps/s, 395.772 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 | 19.913 | 19.913 | 19.913 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028999 | 0.028999 | 0.028999 | 0.0 | 0.14 Output | 0.00012415 | 0.00012415 | 0.00012415 | 0.0 | 0.00 Modify | 0.24868 | 0.24868 | 0.24868 | 0.0 | 1.23 Other | | 0.0225 | | | 0.11 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 = 333.218859748948, Press = -24.0868349687039 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 = 18 18 18 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) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -30073.689 -30073.689 -30424.029 -30424.029 338.83602 338.83602 182540.66 182540.66 -484.38564 -484.38564 2000 -30098.183 -30098.183 -30444.134 -30444.134 334.59086 334.59086 182327.41 182327.41 253.86495 253.86495 Loop time of 20.7731 on 1 procs for 1000 steps with 8000 atoms Performance: 4.159 ns/day, 5.770 hours/ns, 48.139 timesteps/s, 385.113 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 | 20.495 | 20.495 | 20.495 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025974 | 0.025974 | 0.025974 | 0.0 | 0.13 Output | 9.2093e-05 | 9.2093e-05 | 9.2093e-05 | 0.0 | 0.00 Modify | 0.23247 | 0.23247 | 0.23247 | 0.0 | 1.12 Other | | 0.01921 | | | 0.09 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: 367930 ave 367930 max 367930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367930 Ave neighs/atom = 45.99125 Neighbor list builds = 0 Dangerous builds = 0 182373.835727033 LAMMPS calculation completed