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 = 4.2107185 4.2107185 4.2107185 Created orthogonal box = (0 0 0) to (42.107185 42.107185 42.107185) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (42.107185 42.107185 42.107185) create_atoms CPU = 0.001 seconds Initial system volume: 74656.6742285268 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_137572817842_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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14763.931 -14763.931 -14905.125 -14905.125 273.15 273.15 74656.674 74656.674 2020.0878 2020.0878 1000 -14609.35 -14609.35 -14750.553 -14750.553 273.16643 273.16643 77963.444 77963.444 132.43029 132.43029 Loop time of 11.1893 on 1 procs for 1000 steps with 4000 atoms Performance: 7.722 ns/day, 3.108 hours/ns, 89.371 timesteps/s, 357.486 katom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.8 | 10.8 | 10.8 | 0.0 | 96.52 Neigh | 0.20112 | 0.20112 | 0.20112 | 0.0 | 1.80 Comm | 0.034447 | 0.034447 | 0.034447 | 0.0 | 0.31 Output | 0.0001042 | 0.0001042 | 0.0001042 | 0.0 | 0.00 Modify | 0.13653 | 0.13653 | 0.13653 | 0.0 | 1.22 Other | | 0.0168 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 616194 ave 616194 max 616194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 616194 Ave neighs/atom = 154.0485 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 272.426709522774, Press = -7.39491284352443 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 10 10 10 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) = 5.863 | 5.863 | 5.863 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14609.35 -14609.35 -14750.553 -14750.553 273.16643 273.16643 77963.444 77963.444 132.43029 132.43029 2000 -14609.834 -14609.834 -14749.317 -14749.317 269.84084 269.84084 77981.146 77981.146 219.7666 219.7666 Loop time of 12.7491 on 1 procs for 1000 steps with 4000 atoms Performance: 6.777 ns/day, 3.541 hours/ns, 78.437 timesteps/s, 313.746 katom-step/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.28 | 12.28 | 12.28 | 0.0 | 96.32 Neigh | 0.25844 | 0.25844 | 0.25844 | 0.0 | 2.03 Comm | 0.038724 | 0.038724 | 0.038724 | 0.0 | 0.30 Output | 6.949e-05 | 6.949e-05 | 6.949e-05 | 0.0 | 0.00 Modify | 0.15708 | 0.15708 | 0.15708 | 0.0 | 1.23 Other | | 0.01511 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 615050 ave 615050 max 615050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615050 Ave neighs/atom = 153.7625 Neighbor list builds = 10 Dangerous builds = 0 78040.6641845586 LAMMPS calculation completed