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 = 5.4254524 5.4254524 5.4254524 Created orthogonal box = (0 0 0) to (54.254524 54.254524 54.254524) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.254524 54.254524 54.254524) create_atoms CPU = 0.001 seconds Initial system volume: 159701.088187084 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_667792548433_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 = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 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) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36895.363 -36895.363 -37177.787 -37177.787 273.15 273.15 159701.09 159701.09 1888.9177 1888.9177 1000 -36608.06 -36608.06 -36886.875 -36886.875 269.65965 269.65965 159918.79 159918.79 33.284914 33.284914 Loop time of 9.26297 on 1 procs for 1000 steps with 8000 atoms Performance: 9.327 ns/day, 2.573 hours/ns, 107.957 timesteps/s, 863.654 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 | 8.9712 | 8.9712 | 8.9712 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 0.22 Output | 9.2323e-05 | 9.2323e-05 | 9.2323e-05 | 0.0 | 0.00 Modify | 0.25107 | 0.25107 | 0.25107 | 0.0 | 2.71 Other | | 0.02004 | | | 0.22 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.767057502498, Press = -21.2171509386053 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 = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 22 22 22 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) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36608.06 -36608.06 -36886.875 -36886.875 269.65965 269.65965 159918.79 159918.79 33.284914 33.284914 2000 -36612.535 -36612.535 -36890.276 -36890.276 268.6206 268.6206 159907.32 159907.32 30.446278 30.446278 Loop time of 9.61105 on 1 procs for 1000 steps with 8000 atoms Performance: 8.990 ns/day, 2.670 hours/ns, 104.047 timesteps/s, 832.375 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 | 9.3118 | 9.3118 | 9.3118 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020781 | 0.020781 | 0.020781 | 0.0 | 0.22 Output | 6.1295e-05 | 6.1295e-05 | 6.1295e-05 | 0.0 | 0.00 Modify | 0.25843 | 0.25843 | 0.25843 | 0.0 | 2.69 Other | | 0.02002 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28 Neighbor list builds = 0 Dangerous builds = 0 159931.403730572 LAMMPS calculation completed