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 = 4.0685007 4.0685007 4.0685007 Created orthogonal box = (0 0 0) to (40.685007 40.685007 40.685007) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.685007 40.685007 40.685007) create_atoms CPU = 0.001 seconds Initial system volume: 67344.6623212757 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_592431957881_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17035.58 -17035.58 -17197.451 -17197.451 313.15 313.15 67344.662 67344.662 2567.3084 2567.3084 1000 -16862.541 -16862.541 -17021.732 -17021.732 307.96611 307.96611 68264.885 68264.885 -578.77817 -578.77817 Loop time of 7.98792 on 1 procs for 1000 steps with 4000 atoms Performance: 10.816 ns/day, 2.219 hours/ns, 125.189 timesteps/s, 500.756 katom-step/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7552 | 7.7552 | 7.7552 | 0.0 | 97.09 Neigh | 0.026828 | 0.026828 | 0.026828 | 0.0 | 0.34 Comm | 0.029046 | 0.029046 | 0.029046 | 0.0 | 0.36 Output | 0.00022288 | 0.00022288 | 0.00022288 | 0.0 | 0.00 Modify | 0.13949 | 0.13949 | 0.13949 | 0.0 | 1.75 Other | | 0.03712 | | | 0.46 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: 416170 ave 416170 max 416170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416170 Ave neighs/atom = 104.0425 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 312.944414558033, Press = -30.4881160115743 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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 -16862.541 -16862.541 -17021.732 -17021.732 307.96611 307.96611 68264.885 68264.885 -578.77817 -578.77817 2000 -16872.672 -16872.672 -17035.494 -17035.494 314.99158 314.99158 68154.935 68154.935 634.60506 634.60506 Loop time of 8.52293 on 1 procs for 1000 steps with 4000 atoms Performance: 10.137 ns/day, 2.367 hours/ns, 117.330 timesteps/s, 469.322 katom-step/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3145 | 8.3145 | 8.3145 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027465 | 0.027465 | 0.027465 | 0.0 | 0.32 Output | 0.00014175 | 0.00014175 | 0.00014175 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 1.78 Other | | 0.02915 | | | 0.34 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: 414244 ave 414244 max 414244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414244 Ave neighs/atom = 103.561 Neighbor list builds = 0 Dangerous builds = 0 68238.1140608224 LAMMPS calculation completed