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 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) 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_407755720412_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 -36775.539 -36775.539 -37120 -37120 333.15 333.15 160187.03 160187.03 2296.8467 2296.8467 1000 -36433.441 -36433.441 -36775.346 -36775.346 330.67748 330.67748 160597.55 160597.55 313.18709 313.18709 Loop time of 17.8336 on 1 procs for 1000 steps with 8000 atoms Performance: 4.845 ns/day, 4.954 hours/ns, 56.074 timesteps/s, 448.592 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 | 17.538 | 17.538 | 17.538 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0273 | 0.0273 | 0.0273 | 0.0 | 0.15 Output | 0.00011281 | 0.00011281 | 0.00011281 | 0.0 | 0.00 Modify | 0.24586 | 0.24586 | 0.24586 | 0.0 | 1.38 Other | | 0.02198 | | | 0.12 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 = 332.382113053584, Press = 5.47826614249982 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 -36433.441 -36433.441 -36775.346 -36775.346 330.67748 330.67748 160597.55 160597.55 313.18709 313.18709 2000 -36418.94 -36418.94 -36766.361 -36766.361 336.01289 336.01289 160697.73 160697.73 -271.89753 -271.89753 Loop time of 19.1118 on 1 procs for 1000 steps with 8000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.324 timesteps/s, 418.590 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 | 18.789 | 18.789 | 18.789 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 0.15 Output | 8.0652e-05 | 8.0652e-05 | 8.0652e-05 | 0.0 | 0.00 Modify | 0.2704 | 0.2704 | 0.2704 | 0.0 | 1.41 Other | | 0.02386 | | | 0.12 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: 276558 ave 276558 max 276558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276558 Ave neighs/atom = 34.56975 Neighbor list builds = 0 Dangerous builds = 0 160654.231900755 LAMMPS calculation completed