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 = 4.0501807 4.0501807 4.0501807 Created orthogonal box = (0 0 0) to (40.501807 40.501807 40.501807) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.501807 40.501807 40.501807) create_atoms CPU = 0.001 seconds Initial system volume: 66439.0194126614 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_131650261510_005#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 = 8.4039288 ghost atom cutoff = 8.4039288 binsize = 4.2019644, 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14158.139 -14158.139 -14320.01 -14320.01 313.15 313.15 66439.019 66439.019 2602.3094 2602.3094 1000 -13979.938 -13979.938 -14138.317 -14138.317 306.39427 306.39427 69764.769 69764.769 423.75761 423.75761 Loop time of 11.3925 on 1 procs for 1000 steps with 4000 atoms Performance: 7.584 ns/day, 3.165 hours/ns, 87.777 timesteps/s, 351.107 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.023 | 11.023 | 11.023 | 0.0 | 96.76 Neigh | 0.19207 | 0.19207 | 0.19207 | 0.0 | 1.69 Comm | 0.031262 | 0.031262 | 0.031262 | 0.0 | 0.27 Output | 9.0651e-05 | 9.0651e-05 | 9.0651e-05 | 0.0 | 0.00 Modify | 0.13226 | 0.13226 | 0.13226 | 0.0 | 1.16 Other | | 0.01386 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7858 ave 7858 max 7858 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: 562192 ave 562192 max 562192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562192 Ave neighs/atom = 140.548 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.601604374395, Press = 25.2383316320656 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 = 8.4039288 ghost atom cutoff = 8.4039288 binsize = 4.2019644, 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) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13979.938 -13979.938 -14138.317 -14138.317 306.39427 306.39427 69764.769 69764.769 423.75761 423.75761 2000 -13964.663 -13964.663 -14128.883 -14128.883 317.69456 317.69456 69841.137 69841.137 958.63093 958.63093 Loop time of 11.6295 on 1 procs for 1000 steps with 4000 atoms Performance: 7.429 ns/day, 3.230 hours/ns, 85.988 timesteps/s, 343.953 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.289 | 11.289 | 11.289 | 0.0 | 97.07 Neigh | 0.15838 | 0.15838 | 0.15838 | 0.0 | 1.36 Comm | 0.031684 | 0.031684 | 0.031684 | 0.0 | 0.27 Output | 5.9562e-05 | 5.9562e-05 | 5.9562e-05 | 0.0 | 0.00 Modify | 0.13668 | 0.13668 | 0.13668 | 0.0 | 1.18 Other | | 0.01387 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7872 ave 7872 max 7872 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: 562742 ave 562742 max 562742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562742 Ave neighs/atom = 140.6855 Neighbor list builds = 9 Dangerous builds = 0 69991.0590469451 LAMMPS calculation completed