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 = 5.4309498 5.4309498 5.4309498 Created orthogonal box = (0 0 0) to (54.309498 54.309498 54.309498) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.309498 54.309498 54.309498) create_atoms CPU = 0.001 seconds Initial system volume: 160187.033967556 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_113686039439_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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 160187.03 160187.03 2158.9601 2158.9601 1000 -36385.996 -36385.996 -36709.243 -36709.243 312.63322 312.63322 160587.8 160587.8 945.36025 945.36025 Loop time of 11.4106 on 1 procs for 1000 steps with 8000 atoms Performance: 7.572 ns/day, 3.170 hours/ns, 87.638 timesteps/s, 701.103 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 | 11.082 | 11.082 | 11.082 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030227 | 0.030227 | 0.030227 | 0.0 | 0.26 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.27184 | 0.27184 | 0.27184 | 0.0 | 2.38 Other | | 0.0263 | | | 0.23 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394800531752, Press = 28.7268962663575 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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36385.996 -36385.996 -36709.243 -36709.243 312.63322 312.63322 160587.8 160587.8 945.36025 945.36025 2000 -36388.32 -36388.32 -36710.396 -36710.396 311.50028 311.50028 160671.59 160671.59 361.13761 361.13761 Loop time of 11.4035 on 1 procs for 1000 steps with 8000 atoms Performance: 7.577 ns/day, 3.168 hours/ns, 87.692 timesteps/s, 701.537 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 | 11.07 | 11.07 | 11.07 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029894 | 0.029894 | 0.029894 | 0.0 | 0.26 Output | 9.0601e-05 | 9.0601e-05 | 9.0601e-05 | 0.0 | 0.00 Modify | 0.27845 | 0.27845 | 0.27845 | 0.0 | 2.44 Other | | 0.02514 | | | 0.22 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: 275052 ave 275052 max 275052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275052 Ave neighs/atom = 34.3815 Neighbor list builds = 0 Dangerous builds = 0 160730.832432604 LAMMPS calculation completed