LAMMPS (23 Jun 2022) 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_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001 Created orthogonal box = (0 -57.699915 0) to (28.849957 57.699915 4.0800001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6159932 4.6159932 4.0800001 Created 400 atoms using lattice units in orthogonal box = (0 -57.699915 0) to (28.849957 57.699915 4.0800001) create_atoms CPU = 0.000 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6159932 4.6159932 4.0800001 Created 402 atoms using lattice units in orthogonal box = (0 -57.699915 0) to (28.849957 57.699915 4.0800001) create_atoms CPU = 0.000 seconds 402 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 7 25 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 6 atoms, new total = 796 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_066295357485_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:187) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 7 25 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) = 7.241 | 7.241 | 7.241 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2295.2214 0 -2295.2214 99130.082 68 0 -3024.3069 0 -3024.3069 -2573.1327 Loop time of 0.515363 on 1 procs for 68 steps with 796 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2295.2214377205 -3024.30389351814 -3024.3068848154 Force two-norm initial, final = 1038.766 0.17058055 Force max component initial, final = 339.58789 0.041319558 Final line search alpha, max atom move = 1 0.041319558 Iterations, force evaluations = 68 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50845 | 0.50845 | 0.50845 | 0.0 | 98.66 Neigh | 0.001871 | 0.001871 | 0.001871 | 0.0 | 0.36 Comm | 0.0033857 | 0.0033857 | 0.0033857 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001651 | | | 0.32 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7597 ave 7597 max 7597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79220 ave 79220 max 79220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79220 Ave neighs/atom = 99.522613 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) Setting up cg style minimization ... Unit style : metal Current step : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.241 | 7.241 | 7.241 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -3024.3069 0 -3024.3069 -2573.1327 13583.463 71 0 -3024.3275 0 -3024.3275 -102.10687 13564.671 Loop time of 0.0253922 on 1 procs for 3 steps with 796 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3024.3068848154 -3024.32720519685 -3024.32745130471 Force two-norm initial, final = 38.176563 1.5134294 Force max component initial, final = 26.242688 0.95544441 Final line search alpha, max atom move = 0.0010301746 0.00098427453 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.024745 | 0.024745 | 0.024745 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015451 | 0.00015451 | 0.00015451 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000493 | | | 1.94 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7599 ave 7599 max 7599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79182 ave 79182 max 79182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79182 Ave neighs/atom = 99.474874 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 7 25 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) = 6.873 | 6.873 | 6.873 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3024.3275 0 -3024.3275 -102.10687 Loop time of 6.62e-07 on 1 procs for 0 steps with 796 atoms 151.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7599 ave 7599 max 7599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79188 ave 79188 max 79188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79188 Ave neighs/atom = 99.482412 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.873 | 6.873 | 6.873 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 -3024.3275 -3024.3275 28.795884 115.43697 4.080693 -102.10687 -102.10687 -112.63977 -100.26719 -93.413661 2.6598362 289.30901 Loop time of 5.01e-07 on 1 procs for 0 steps with 796 atoms 399.2% 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 | | 5.01e-07 | | |100.00 Nlocal: 796 ave 796 max 796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7599 ave 7599 max 7599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79188 ave 79188 max 79188 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158376 ave 158376 max 158376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158376 Ave neighs/atom = 198.96482 Neighbor list builds = 0 Dangerous builds = 0 796 -3024.32745130471 eV 2.6598361607979 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00