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 = 5.4040234 5.4040234 5.4040234 Created orthogonal box = (0 0 0) to (54.040234 54.040234 54.040234) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.040234 54.040234 54.040234) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 157816.230117477 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_072486242437_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 15 15 15 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) = 8.652 | 8.652 | 8.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -37333.468 -37333.468 -37595.213 -37595.213 253.15 253.15 157816.23 157816.23 1771.5524 1771.5524 1000 -37059.379 -37059.379 -37326.269 -37326.269 258.12622 258.12622 158333.18 158333.18 1155.5891 1155.5891 Loop time of 905.852 on 1 procs for 1000 steps with 8000 atoms Performance: 0.095 ns/day, 251.625 hours/ns, 1.104 timesteps/s, 8.831 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 905.51 | 905.51 | 905.51 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037449 | 0.037449 | 0.037449 | 0.0 | 0.00 Output | 0.00015731 | 0.00015731 | 0.00015731 | 0.0 | 0.00 Modify | 0.27573 | 0.27573 | 0.27573 | 0.0 | 0.03 Other | | 0.03019 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.661188768306, Press = 43.8385091506785 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 15 15 15 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -37059.379 -37059.379 -37326.269 -37326.269 258.12622 258.12622 158333.18 158333.18 1155.5891 1155.5891 2000 -37063.116 -37063.116 -37319.566 -37319.566 248.02917 248.02917 158397.77 158397.77 691.77374 691.77374 Loop time of 904.201 on 1 procs for 1000 steps with 8000 atoms Performance: 0.096 ns/day, 251.167 hours/ns, 1.106 timesteps/s, 8.848 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 903.85 | 903.85 | 903.85 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 0.00 Output | 0.00015727 | 0.00015727 | 0.00015727 | 0.0 | 0.00 Modify | 0.28048 | 0.28048 | 0.28048 | 0.0 | 0.03 Other | | 0.02922 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 690892 ave 690892 max 690892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690892 Ave neighs/atom = 86.3615 Neighbor list builds = 0 Dangerous builds = 0 158474.481911037 LAMMPS calculation completed