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 = 4.0320827 4.0320827 4.0320827 Created orthogonal box = (0 0 0) to (40.320827 40.320827 40.320827) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.320827 40.320827 40.320827) 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: 65552.3549080547 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_324507536345_003#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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 65552.355 65552.355 2805.9804 2805.9804 1000 -13090.845 -13090.845 -13263.017 -13263.017 333.07838 333.07838 66573.556 66573.556 923.6303 923.6303 Loop time of 12.1787 on 1 procs for 1000 steps with 4000 atoms Performance: 7.094 ns/day, 3.383 hours/ns, 82.110 timesteps/s, 328.442 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 | 12.02 | 12.02 | 12.02 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.18 Output | 8.006e-05 | 8.006e-05 | 8.006e-05 | 0.0 | 0.00 Modify | 0.12406 | 0.12406 | 0.12406 | 0.0 | 1.02 Other | | 0.01211 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.992221875291, Press = -40.7883835687583 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 11 11 11 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) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13090.845 -13090.845 -13263.017 -13263.017 333.07838 333.07838 66573.556 66573.556 923.6303 923.6303 2000 -13096.748 -13096.748 -13267.497 -13267.497 330.32617 330.32617 66658.958 66658.958 -306.05903 -306.05903 Loop time of 13.9933 on 1 procs for 1000 steps with 4000 atoms Performance: 6.174 ns/day, 3.887 hours/ns, 71.463 timesteps/s, 285.851 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.834 | 13.834 | 13.834 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 0.15 Output | 5.7448e-05 | 5.7448e-05 | 5.7448e-05 | 0.0 | 0.00 Modify | 0.127 | 0.127 | 0.127 | 0.0 | 0.91 Other | | 0.01127 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 426948 ave 426948 max 426948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426948 Ave neighs/atom = 106.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.219721769407, Press = -5.55191435593392 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 = 7.5580544 ghost atom cutoff = 7.5580544 binsize = 3.7790272, bins = 11 11 11 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13096.748 -13096.748 -13267.497 -13267.497 330.32617 330.32617 66658.958 66658.958 -306.05903 -306.05903 3000 -13103.251 -13103.251 -13272.38 -13272.38 327.19046 327.19046 66650.192 66650.192 -715.1221 -715.1221 Loop time of 14.3175 on 1 procs for 1000 steps with 4000 atoms Performance: 6.035 ns/day, 3.977 hours/ns, 69.845 timesteps/s, 279.378 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.149 | 14.149 | 14.149 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.16 Output | 6.4301e-05 | 6.4301e-05 | 6.4301e-05 | 0.0 | 0.00 Modify | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.93 Other | | 0.01275 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 424656 ave 424656 max 424656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424656 Ave neighs/atom = 106.164 Neighbor list builds = 0 Dangerous builds = 0 66617.6516491479 LAMMPS calculation completed