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 = 6.3630495 6.3630495 6.3630495 Created orthogonal box = (0 0 0) to (63.630495 63.630495 63.630495) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (63.630495 63.630495 63.630495) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1122) WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 257629.687494866 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_129433059219_001#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 = 5.5459817 ghost atom cutoff = 5.5459817 binsize = 2.7729909, bins = 23 23 23 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) = 4.244 | 4.244 | 4.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -43312.445 -43312.445 -43574.19 -43574.19 253.15 253.15 257629.69 257629.69 1085.1716 1085.1716 1000 -43040.904 -43040.904 -43302.202 -43302.202 252.71766 252.71766 259658.49 259658.49 -256.84597 -256.84597 Loop time of 6.18648 on 1 procs for 1000 steps with 8000 atoms Performance: 13.966 ns/day, 1.718 hours/ns, 161.643 timesteps/s, 1.293 Matom-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 | 5.8606 | 5.8606 | 5.8606 | 0.0 | 94.73 Neigh | 0.041378 | 0.041378 | 0.041378 | 0.0 | 0.67 Comm | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.35 Output | 9.4418e-05 | 9.4418e-05 | 9.4418e-05 | 0.0 | 0.00 Modify | 0.24272 | 0.24272 | 0.24272 | 0.0 | 3.92 Other | | 0.01977 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 218282 ave 218282 max 218282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218282 Ave neighs/atom = 27.28525 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.231511002071, Press = -11.6745949280473 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 = 5.5459817 ghost atom cutoff = 5.5459817 binsize = 2.7729909, bins = 24 24 24 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) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -43040.904 -43040.904 -43302.202 -43302.202 252.71766 252.71766 259658.49 259658.49 -256.84597 -256.84597 2000 -43007.752 -43007.752 -43269.446 -43269.446 253.10022 253.10022 259366.06 259366.06 236.19991 236.19991 Loop time of 6.30684 on 1 procs for 1000 steps with 8000 atoms Performance: 13.699 ns/day, 1.752 hours/ns, 158.558 timesteps/s, 1.268 Matom-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 | 5.9718 | 5.9718 | 5.9718 | 0.0 | 94.69 Neigh | 0.04046 | 0.04046 | 0.04046 | 0.0 | 0.64 Comm | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.35 Output | 7.2566e-05 | 7.2566e-05 | 7.2566e-05 | 0.0 | 0.00 Modify | 0.25272 | 0.25272 | 0.25272 | 0.0 | 4.01 Other | | 0.01987 | | | 0.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 217672 ave 217672 max 217672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217672 Ave neighs/atom = 27.209 Neighbor list builds = 4 Dangerous builds = 0 259503.140562355 LAMMPS calculation completed