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 -42.400605 0) to (29.981755 42.400605 5.7699915) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6626122 5.4963747 5.7699915 Created 432 atoms using lattice units in orthogonal box = (0 -42.400605 0) to (29.981755 42.400605 5.7699915) create_atoms CPU = 0.000 seconds 432 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6626122 5.4963747 5.7699915 Created 440 atoms using lattice units in orthogonal box = (0 -42.400605 0) to (29.981755 42.400605 5.7699915) create_atoms CPU = 0.000 seconds 440 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 19 2 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 8 atoms, new total = 864 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 19 2 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) = 7.265 | 7.265 | 7.265 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3214.1484 0 -3214.1484 47075.196 15 0 -3280.7816 0 -3280.7816 7677.9018 Loop time of 0.124721 on 1 procs for 15 steps with 864 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3214.14837875683 -3280.77906562904 -3280.78157828791 Force two-norm initial, final = 109.11084 0.13631887 Force max component initial, final = 16.997772 0.018990602 Final line search alpha, max atom move = 1 0.018990602 Iterations, force evaluations = 15 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1236 | 0.1236 | 0.1236 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004394 | | | 0.35 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6359 ave 6359 max 6359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86560 ave 86560 max 86560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86560 Ave neighs/atom = 100.18519 Neighbor list builds = 0 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 : 15 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes Step Temp E_pair E_mol TotEng Press Volume 15 0 -3280.7816 0 -3280.7816 7677.9018 14670.14 22 0 -3281.0213 0 -3281.0213 211.47321 14730.139 Loop time of 0.0406613 on 1 procs for 7 steps with 864 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 = -3280.78157828791 -3281.02067765001 -3281.02126120559 Force two-norm initial, final = 125.24453 4.7039039 Force max component initial, final = 92.367191 4.6011929 Final line search alpha, max atom move = 0.00023236008 0.0010691336 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039744 | 0.039744 | 0.039744 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019467 | 0.00019467 | 0.00019467 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007225 | | | 1.78 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6359 ave 6359 max 6359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86128 ave 86128 max 86128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86128 Ave neighs/atom = 99.685185 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 19 2 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) = 6.897 | 6.897 | 6.897 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3281.0213 0 -3281.0213 211.47321 Loop time of 5.71e-07 on 1 procs for 0 steps with 864 atoms 175.1% 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 | | 5.71e-07 | | |100.00 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6359 ave 6359 max 6359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85952 ave 85952 max 85952 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 = 85952 Ave neighs/atom = 99.481481 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) = 6.897 | 6.897 | 6.897 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 -3281.0213 -3281.0213 29.987941 85.303954 5.7582568 211.47321 211.47321 33.999929 503.4323 96.987387 2.7070247 582.21243 Loop time of 4.41e-07 on 1 procs for 0 steps with 864 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 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 | | 4.41e-07 | | |100.00 Nlocal: 864 ave 864 max 864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6359 ave 6359 max 6359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85952 ave 85952 max 85952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 171904 ave 171904 max 171904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 171904 Ave neighs/atom = 198.96296 Neighbor list builds = 0 Dangerous builds = 0 864 -3281.02126120559 eV 2.70702466034785 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00