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 = 5.4638484 5.4638484 5.4638484 Created orthogonal box = (0 0 0) to (54.638484 54.638484 54.638484) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.638484 54.638484 54.638484) create_atoms CPU = 0.001 seconds Initial system volume: 163115.757941018 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 = 14 14 14 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) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36476.038 -36476.038 -36799.82 -36799.82 313.15 313.15 163115.76 163115.76 2120.2044 2120.2044 1000 -36147.012 -36147.012 -36461.781 -36461.781 304.43284 304.43284 162540.69 162540.69 430.94995 430.94995 Loop time of 20.0149 on 1 procs for 1000 steps with 8000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.963 timesteps/s, 399.701 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 | 19.683 | 19.683 | 19.683 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042232 | 0.042232 | 0.042232 | 0.0 | 0.21 Output | 0.00013719 | 0.00013719 | 0.00013719 | 0.0 | 0.00 Modify | 0.26211 | 0.26211 | 0.26211 | 0.0 | 1.31 Other | | 0.02701 | | | 0.13 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488000 ave 488000 max 488000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488000 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.625821732313, Press = 12.9420808300781 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36147.012 -36147.012 -36461.781 -36461.781 304.43284 304.43284 162540.69 162540.69 430.94995 430.94995 2000 -36144.547 -36144.547 -36466.043 -36466.043 310.93918 310.93918 162615.17 162615.17 542.99339 542.99339 Loop time of 22.4448 on 1 procs for 1000 steps with 8000 atoms Performance: 3.849 ns/day, 6.235 hours/ns, 44.554 timesteps/s, 356.430 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.109 | 22.109 | 22.109 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038694 | 0.038694 | 0.038694 | 0.0 | 0.17 Output | 0.00014345 | 0.00014345 | 0.00014345 | 0.0 | 0.00 Modify | 0.2719 | 0.2719 | 0.2719 | 0.0 | 1.21 Other | | 0.02504 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9622 ave 9622 max 9622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 478748 ave 478748 max 478748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 478748 Ave neighs/atom = 59.8435 Neighbor list builds = 0 Dangerous builds = 0 162760.257918026 LAMMPS calculation completed d