LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task 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 30 Jul 2021 # Lattice spacing in x,y,z = 4.0254352 4.0254352 4.0254352 Created orthogonal box = (0.0000000 -61.313602 0.0000000) to (30.656801 61.313602 4.0254352) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2856554 5.2856554 4.0254352 Created 464 atoms using lattice units in orthogonal box = (0.0000000 -61.313602 0.0000000) to (30.656801 61.313602 4.0254352) create_atoms CPU = 0.001 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2856554 5.2856554 4.0254352 Created 466 atoms using lattice units in orthogonal box = (0.0000000 -61.313602 0.0000000) to (30.656801 61.313602 4.0254352) create_atoms CPU = 0.001 seconds 466 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 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 = 8 30 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 0 atoms, new total = 930 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/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 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) 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 = 8 30 1 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 cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 7.275 | 7.275 | 7.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3015.7709 0 -3015.7709 20889.483 76 0 -3135.237 0 -3135.237 7148.8272 Loop time of 1.09616 on 1 procs for 76 steps with 930 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3015.77087402483 -3135.23390577274 -3135.2369858735 Force two-norm initial, final = 158.79254 0.15455406 Force max component initial, final = 57.600989 0.038017799 Final line search alpha, max atom move = 1.0000000 0.038017799 Iterations, force evaluations = 76 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0754 | 1.0754 | 1.0754 | 0.0 | 98.10 Neigh | 0.0036121 | 0.0036121 | 0.0036121 | 0.0 | 0.33 Comm | 0.0096703 | 0.0096703 | 0.0096703 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007516 | | | 0.69 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7140.00 ave 7140 max 7140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64656.0 ave 64656 max 64656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64656 Ave neighs/atom = 69.522581 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 76 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.275 | 7.275 | 7.275 Mbytes Step Temp E_pair E_mol TotEng Press Volume 76 0 -3135.237 0 -3135.237 7148.8272 15133.051 88 0 -3135.8235 0 -3135.8235 48.206888 15268.727 Loop time of 0.110709 on 1 procs for 12 steps with 930 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3135.2369858735 -3135.82346657443 -3135.8235272264 Force two-norm initial, final = 131.59363 0.93766874 Force max component initial, final = 116.61102 0.67336310 Final line search alpha, max atom move = 0.0010850828 0.00073065469 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10195 | 0.10195 | 0.10195 | 0.0 | 92.09 Neigh | 0.00369 | 0.00369 | 0.00369 | 0.0 | 3.33 Comm | 0.00097718 | 0.00097718 | 0.00097718 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004092 | | | 3.70 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150.00 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64664.0 ave 64664 max 64664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64664 Ave neighs/atom = 69.531183 Neighbor list builds = 1 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 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 = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.907 | 6.907 | 6.907 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3135.8235 0 -3135.8235 48.206888 Loop time of 1.975e-06 on 1 procs for 0 steps with 930 atoms 151.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.975e-06 | | |100.00 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150.00 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64650.0 ave 64650 max 64650 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64650 Ave neighs/atom = 69.516129 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.907 | 6.907 | 6.907 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3135.8235 -3135.8235 30.628862 123.97279 4.0211067 48.206888 48.206888 70.592875 54.504952 19.522836 2.5287041 529.53469 Loop time of 2.686e-06 on 1 procs for 0 steps with 930 atoms 148.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.686e-06 | | |100.00 Nlocal: 930.000 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7150.00 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 64650.0 ave 64650 max 64650 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 129300.0 ave 129300 max 129300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129300 Ave neighs/atom = 139.03226 Neighbor list builds = 0 Dangerous builds = 0 930 -3135.8235272264 eV 2.52870410764691 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01