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 = 3.7999997 3.7999997 3.7999997 Created orthogonal box = (0 -50.412692 0) to (30.871343 50.412692 9.3080602) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6129715 5.728715 6.2053735 Created 1056 atoms using lattice units in orthogonal box = (0 -50.412692 0) to (30.871343 50.412692 9.3080602) create_atoms CPU = 0.001 seconds 1056 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6129715 5.728715 6.2053735 Created 1080 atoms using lattice units in orthogonal box = (0 -50.412692 0) to (30.871343 50.412692 9.3080602) create_atoms CPU = 0.001 seconds 1080 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 22 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 24 atoms, new total = 2112 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 22 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) = 8.627 | 8.627 | 8.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12102.044 0 -12102.044 7694.8001 11 0 -12128.693 0 -12128.693 2922.4082 Loop time of 0.339535 on 1 procs for 11 steps with 2112 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12102.0441735436 -12128.6822860812 -12128.6934287173 Force two-norm initial, final = 55.799844 0.43074239 Force max component initial, final = 5.6911165 0.02235677 Final line search alpha, max atom move = 1 0.02235677 Iterations, force evaluations = 11 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3381 | 0.3381 | 0.3381 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079727 | 0.00079727 | 0.00079727 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006404 | | | 0.19 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10299 ave 10299 max 10299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262704 ave 262704 max 262704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262704 Ave neighs/atom = 124.38636 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.627 | 8.627 | 8.627 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -12128.693 0 -12128.693 2922.4082 28972.408 14 0 -12128.877 0 -12128.877 243.6848 29001.115 Loop time of 0.0781678 on 1 procs for 3 steps with 2112 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 = -12128.6934287173 -12128.8743884031 -12128.8766222346 Force two-norm initial, final = 162.4255 8.442505 Force max component initial, final = 157.81736 7.2654029 Final line search alpha, max atom move = 8.8723736e-05 0.00064461369 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077315 | 0.077315 | 0.077315 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017587 | 0.00017587 | 0.00017587 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006771 | | | 0.87 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10299 ave 10299 max 10299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262032 ave 262032 max 262032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262032 Ave neighs/atom = 124.06818 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 22 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) = 8.258 | 8.258 | 8.258 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12128.877 0 -12128.877 243.6848 Loop time of 6.61e-07 on 1 procs for 0 steps with 2112 atoms 151.3% 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 | | 6.61e-07 | | |100.00 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10299 ave 10299 max 10299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261552 ave 261552 max 261552 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 = 261552 Ave neighs/atom = 123.84091 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) = 8.258 | 8.258 | 8.258 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 -12128.877 -12128.877 30.865427 101.03967 9.299305 243.6848 243.6848 140.50647 402.23272 188.31522 2.539031 774.48507 Loop time of 6.61e-07 on 1 procs for 0 steps with 2112 atoms 302.6% 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 | | 6.61e-07 | | |100.00 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10299 ave 10299 max 10299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 261552 ave 261552 max 261552 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 523104 ave 523104 max 523104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523104 Ave neighs/atom = 247.68182 Neighbor list builds = 0 Dangerous builds = 0 2112 -12128.8766222346 eV 2.53903095043747 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00