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 = 5.4270926 5.4270926 5.4270926 Created orthogonal box = (0 0 0) to (54.270926 54.270926 54.270926) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.270926 54.270926 54.270926) create_atoms CPU = 0.001 seconds Initial system volume: 159845.969888008 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_477506997611_002#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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 4.689 | 4.689 | 4.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36716.218 -36716.218 -37040 -37040 313.15 313.15 159845.97 159845.97 2163.5478 2163.5478 1000 -36391.83 -36391.83 -36716.719 -36716.719 314.22029 314.22029 160515.28 160515.28 -44.073213 -44.073213 Loop time of 21.3008 on 1 procs for 1000 steps with 8000 atoms Performance: 4.056 ns/day, 5.917 hours/ns, 46.947 timesteps/s, 375.573 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 | 20.979 | 20.979 | 20.979 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030478 | 0.030478 | 0.030478 | 0.0 | 0.14 Output | 0.000137 | 0.000137 | 0.000137 | 0.0 | 0.00 Modify | 0.26334 | 0.26334 | 0.26334 | 0.0 | 1.24 Other | | 0.02761 | | | 0.13 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: 368000 ave 368000 max 368000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368000 Ave neighs/atom = 46 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.41464513357, Press = -14.0598267613028 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 = 6 ghost atom cutoff = 6 binsize = 3, 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) = 4.691 | 4.691 | 4.691 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36391.83 -36391.83 -36716.719 -36716.719 314.22029 314.22029 160515.28 160515.28 -44.073213 -44.073213 2000 -36393.388 -36393.388 -36713.646 -36713.646 309.74101 309.74101 160600.87 160600.87 -586.37914 -586.37914 Loop time of 24.2912 on 1 procs for 1000 steps with 8000 atoms Performance: 3.557 ns/day, 6.748 hours/ns, 41.167 timesteps/s, 329.338 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 | 23.959 | 23.959 | 23.959 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031811 | 0.031811 | 0.031811 | 0.0 | 0.13 Output | 8.7544e-05 | 8.7544e-05 | 8.7544e-05 | 0.0 | 0.00 Modify | 0.27185 | 0.27185 | 0.27185 | 0.0 | 1.12 Other | | 0.02874 | | | 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: 351864 ave 351864 max 351864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351864 Ave neighs/atom = 43.983 Neighbor list builds = 0 Dangerous builds = 0 160502.806394676 LAMMPS calculation completed d