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 -62.14471 0) to (31.072355 62.14471 4.0800001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3573026 5.3573026 4.0800001 Created 464 atoms using lattice units in orthogonal box = (0 -62.14471 0) to (31.072355 62.14471 4.0800001) create_atoms CPU = 0.000 seconds 464 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3573026 5.3573026 4.0800001 Created 466 atoms using lattice units in orthogonal box = (0 -62.14471 0) to (31.072355 62.14471 4.0800001) create_atoms CPU = 0.000 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 = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 7 27 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_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 27 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) = 7.31 | 7.31 | 7.31 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3138.9427 0 -3138.9427 113298.07 39 0 -3532.087 0 -3532.087 11476.682 Loop time of 0.324311 on 1 procs for 39 steps with 930 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 = -3138.94271218485 -3532.08362113889 -3532.08704814794 Force two-norm initial, final = 525.23131 0.21180668 Force max component initial, final = 151.16077 0.056553264 Final line search alpha, max atom move = 1 0.056553264 Iterations, force evaluations = 39 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31892 | 0.31892 | 0.31892 | 0.0 | 98.34 Neigh | 0.0020917 | 0.0020917 | 0.0020917 | 0.0 | 0.64 Comm | 0.0021815 | 0.0021815 | 0.0021815 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00112 | | | 0.35 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9330 ave 9330 max 9330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92700 ave 92700 max 92700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92700 Ave neighs/atom = 99.677419 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.31 | 7.31 | 7.31 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -3532.087 0 -3532.087 11476.682 15756.817 49 0 -3532.6571 0 -3532.6571 192.84954 15853.299 Loop time of 0.0671268 on 1 procs for 10 steps with 930 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 = -3532.08704814794 -3532.65667909028 -3532.65710917495 Force two-norm initial, final = 202.58412 4.4884901 Force max component initial, final = 155.3124 3.2030692 Final line search alpha, max atom move = 0.00021355036 0.00068401656 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063115 | 0.063115 | 0.063115 | 0.0 | 94.02 Neigh | 0.0020811 | 0.0020811 | 0.0020811 | 0.0 | 3.10 Comm | 0.00048936 | 0.00048936 | 0.00048936 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001441 | | | 2.15 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9330 ave 9330 max 9330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92534 ave 92534 max 92534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92534 Ave neighs/atom = 99.498925 Neighbor list builds = 1 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 27 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) = 6.941 | 6.941 | 6.941 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3532.6571 0 -3532.6571 192.84954 Loop time of 4.71e-07 on 1 procs for 0 steps with 930 atoms 212.3% 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 | | 4.71e-07 | | |100.00 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9330 ave 9330 max 9330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92534 ave 92534 max 92534 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 = 92534 Ave neighs/atom = 99.498925 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) = 6.941 | 6.941 | 6.941 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 -3532.6571 -3532.6571 31.01673 125.39115 4.0762122 192.84954 192.84954 308.43729 326.58011 -56.468768 2.6162198 491.19235 Loop time of 9.52e-07 on 1 procs for 0 steps with 930 atoms 105.0% 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 | | 9.52e-07 | | |100.00 Nlocal: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9330 ave 9330 max 9330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 92534 ave 92534 max 92534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185068 ave 185068 max 185068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185068 Ave neighs/atom = 198.99785 Neighbor list builds = 0 Dangerous builds = 0 930 -3532.65710917495 eV 2.61621983978344 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00