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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 2 Aug 2023 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0 0 0) to (40.254352 40.254352 40.254352) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.254352 40.254352 40.254352) create_atoms CPU = 0.001 seconds Initial system volume: 65228.6698989212 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/SM_113843830602_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1961461 ghost atom cutoff = 8.1961461 binsize = 4.0980731, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13362.151 -13362.151 -13524.021 -13524.021 313.15 313.15 65228.67 65228.67 2650.6286 2650.6286 1000 -13185.449 -13185.449 -13349.085 -13349.085 316.56461 316.56461 66880.785 66880.785 1293.5068 1293.5068 Loop time of 13.9358 on 1 procs for 1000 steps with 4000 atoms Performance: 6.200 ns/day, 3.871 hours/ns, 71.758 timesteps/s, 287.031 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 | 13.75 | 13.75 | 13.75 | 0.0 | 98.67 Neigh | 0.008102 | 0.008102 | 0.008102 | 0.0 | 0.06 Comm | 0.030244 | 0.030244 | 0.030244 | 0.0 | 0.22 Output | 0.00015178 | 0.00015178 | 0.00015178 | 0.0 | 0.00 Modify | 0.13253 | 0.13253 | 0.13253 | 0.0 | 0.95 Other | | 0.01493 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7556 ave 7556 max 7556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276171 ave 276171 max 276171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276171 Ave neighs/atom = 69.04275 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.770064967123, Press = -6.18698903056716 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13185.449 -13185.449 -13349.085 -13349.085 316.56461 316.56461 66880.785 66880.785 1293.5068 1293.5068 2000 -13188.748 -13188.748 -13353.598 -13353.598 318.9126 318.9126 66967.424 66967.424 -7.1812417 -7.1812417 Loop time of 13.9684 on 1 procs for 1000 steps with 4000 atoms Performance: 6.185 ns/day, 3.880 hours/ns, 71.590 timesteps/s, 286.362 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 | 13.787 | 13.787 | 13.787 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029382 | 0.029382 | 0.029382 | 0.0 | 0.21 Output | 7.0201e-05 | 7.0201e-05 | 7.0201e-05 | 0.0 | 0.00 Modify | 0.13783 | 0.13783 | 0.13783 | 0.0 | 0.99 Other | | 0.01428 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7578 ave 7578 max 7578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276438 ave 276438 max 276438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276438 Ave neighs/atom = 69.1095 Neighbor list builds = 0 Dangerous builds = 0 66969.2252585947 LAMMPS calculation completed