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 = 5.4300043 5.4300043 5.4300043 Created orthogonal box = (0 0 0) to (54.300043 54.300043 54.300043) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.300043 54.300043 54.300043) 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: 160103.389875528 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_604248666067_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 = 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 -41832.188 -41832.188 -42155.97 -42155.97 313.15 313.15 160103.39 160103.39 2160.0927 2160.0927 1000 -41532.119 -41532.119 -41855.23 -41855.23 312.50032 312.50032 160639.61 160639.61 274.55985 274.55985 Loop time of 20.7198 on 1 procs for 1000 steps with 8000 atoms Performance: 4.170 ns/day, 5.756 hours/ns, 48.263 timesteps/s, 386.104 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 | 20.418 | 20.418 | 20.418 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027141 | 0.027141 | 0.027141 | 0.0 | 0.13 Output | 8.1723e-05 | 8.1723e-05 | 8.1723e-05 | 0.0 | 0.00 Modify | 0.25311 | 0.25311 | 0.25311 | 0.0 | 1.22 Other | | 0.02143 | | | 0.10 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 = 313.787160645472, Press = -10.8855383237698 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 -41532.119 -41532.119 -41855.23 -41855.23 312.50032 312.50032 160639.61 160639.61 274.55985 274.55985 2000 -41526.237 -41526.237 -41849.686 -41849.686 312.82774 312.82774 160752.41 160752.41 -393.00254 -393.00254 Loop time of 21.6119 on 1 procs for 1000 steps with 8000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.271 timesteps/s, 370.166 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 | 21.291 | 21.291 | 21.291 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027776 | 0.027776 | 0.027776 | 0.0 | 0.13 Output | 7.455e-05 | 7.455e-05 | 7.455e-05 | 0.0 | 0.00 Modify | 0.27065 | 0.27065 | 0.27065 | 0.0 | 1.25 Other | | 0.02196 | | | 0.10 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: 280142 ave 280142 max 280142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280142 Ave neighs/atom = 35.01775 Neighbor list builds = 0 Dangerous builds = 0 160674.214722737 LAMMPS calculation completed