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 = 3.9211406 3.9211406 3.9211406 Created orthogonal box = (0 0 0) to (39.211406 39.211406 39.211406) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (39.211406 39.211406 39.211406) 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: 60288.8859383621 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_878712978062_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 ghost atom cutoff = 9 binsize = 4.5, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -20663.59 -20663.59 -20794.446 -20794.446 253.15 253.15 60288.886 60288.886 2318.3072 2318.3072 1000 -20538.258 -20538.258 -20667.442 -20667.442 249.91516 249.91516 60359.772 60359.772 -1672.8974 -1672.8974 Loop time of 18.4812 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.134 hours/ns, 54.109 timesteps/s, 216.436 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 | 18.319 | 18.319 | 18.319 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02958 | 0.02958 | 0.02958 | 0.0 | 0.16 Output | 9.56e-05 | 9.56e-05 | 9.56e-05 | 0.0 | 0.00 Modify | 0.12052 | 0.12052 | 0.12052 | 0.0 | 0.65 Other | | 0.01194 | | | 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.686212046238, Press = -73.2387031589134 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 ghost atom cutoff = 9 binsize = 4.5, 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 : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -20538.258 -20538.258 -20667.442 -20667.442 249.91516 249.91516 60359.772 60359.772 -1672.8974 -1672.8974 2000 -20533.118 -20533.118 -20665.234 -20665.234 255.58842 255.58842 60300.292 60300.292 2984.8248 2984.8248 Loop time of 19.1647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.179 timesteps/s, 208.717 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 | 18.996 | 18.996 | 18.996 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029707 | 0.029707 | 0.029707 | 0.0 | 0.16 Output | 6.5684e-05 | 6.5684e-05 | 6.5684e-05 | 0.0 | 0.00 Modify | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.66 Other | | 0.01248 | | | 0.07 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: 800154 ave 800154 max 800154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800154 Ave neighs/atom = 200.0385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048351210782, Press = 5.32190314288222 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 ghost atom cutoff = 9 binsize = 4.5, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20533.118 -20533.118 -20665.234 -20665.234 255.58842 255.58842 60300.292 60300.292 2984.8248 2984.8248 3000 -20524.526 -20524.526 -20656.389 -20656.389 255.09829 255.09829 60372.596 60372.596 -2037.5902 -2037.5902 Loop time of 19.1516 on 1 procs for 1000 steps with 4000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.215 timesteps/s, 208.860 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 | 18.989 | 18.989 | 18.989 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029298 | 0.029298 | 0.029298 | 0.0 | 0.15 Output | 5.6246e-05 | 5.6246e-05 | 5.6246e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.63 Other | | 0.01155 | | | 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: 800158 ave 800158 max 800158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800158 Ave neighs/atom = 200.0395 Neighbor list builds = 0 Dangerous builds = 0 60338.1649295578 LAMMPS calculation completed