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 = 4.1288715 4.1288715 4.1288715 Created orthogonal box = (0 0 0) to (41.288715 41.288715 41.288715) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (41.288715 41.288715 41.288715) 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: 70387.264381338 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_122703700223_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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 9 9 9 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) = 6.242 | 6.242 | 6.242 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14684.365 -14684.365 -14856.574 -14856.574 333.15 333.15 70387.264 70387.264 2613.2716 2613.2716 1000 -14498.751 -14498.751 -14673.334 -14673.334 337.74226 337.74226 71379.057 71379.057 151.14263 151.14263 Loop time of 21.3307 on 1 procs for 1000 steps with 4000 atoms Performance: 4.050 ns/day, 5.925 hours/ns, 46.881 timesteps/s, 187.523 katom-step/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.136 | 21.136 | 21.136 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034422 | 0.034422 | 0.034422 | 0.0 | 0.16 Output | 0.0001989 | 0.0001989 | 0.0001989 | 0.0 | 0.00 Modify | 0.14195 | 0.14195 | 0.14195 | 0.0 | 0.67 Other | | 0.01782 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.89947432449, Press = -70.6188344893862 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14498.751 -14498.751 -14673.334 -14673.334 337.74226 337.74226 71379.057 71379.057 151.14263 151.14263 2000 -14509.997 -14509.997 -14677.589 -14677.589 324.21716 324.21716 71450.059 71450.059 -1094.504 -1094.504 Loop time of 21.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.501 timesteps/s, 190.004 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.865 | 20.865 | 20.865 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032716 | 0.032716 | 0.032716 | 0.0 | 0.16 Output | 8.3367e-05 | 8.3367e-05 | 8.3367e-05 | 0.0 | 0.00 Modify | 0.13846 | 0.13846 | 0.13846 | 0.0 | 0.66 Other | | 0.01612 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 733938 ave 733938 max 733938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733938 Ave neighs/atom = 183.4845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.141744485011, Press = -5.44940422264405 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 10 10 10 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14509.997 -14509.997 -14677.589 -14677.589 324.21716 324.21716 71450.059 71450.059 -1094.504 -1094.504 3000 -14511.312 -14511.312 -14683.328 -14683.328 332.77821 332.77821 71343.519 71343.519 120.21257 120.21257 Loop time of 19.1746 on 1 procs for 1000 steps with 4000 atoms Performance: 4.506 ns/day, 5.326 hours/ns, 52.152 timesteps/s, 208.609 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.018 | 19.018 | 19.018 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027554 | 0.027554 | 0.027554 | 0.0 | 0.14 Output | 9.2774e-05 | 9.2774e-05 | 9.2774e-05 | 0.0 | 0.00 Modify | 0.11748 | 0.11748 | 0.11748 | 0.0 | 0.61 Other | | 0.01125 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 732784 ave 732784 max 732784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 732784 Ave neighs/atom = 183.196 Neighbor list builds = 0 Dangerous builds = 0 71372.2469608744 LAMMPS calculation completed