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 -42.791402 0) to (52.40855 42.791402 9.9939184) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.6701791 6.2242039 6.6626122 Created 1318 atoms using lattice units in orthogonal box = (0 -42.791402 0) to (52.40855 42.791402 9.9939184) create_atoms CPU = 0.001 seconds 1318 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.6701791 6.2242039 6.6626122 Created 1324 atoms using lattice units in orthogonal box = (0 -42.791402 0) to (52.40855 42.791402 9.9939184) create_atoms CPU = 0.001 seconds 1324 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 = 12 19 3 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 26 atoms, new total = 2616 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 = 12 19 3 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) = 8.61 | 8.61 | 8.61 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7896.2527 0 -7896.2527 103227.13 130 0 -9930.0688 0 -9930.0688 -7761.2658 Loop time of 3.50034 on 1 procs for 130 steps with 2616 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 = -7896.25269346745 -9930.06050525012 -9930.06878912805 Force two-norm initial, final = 1630.9668 0.28029979 Force max component initial, final = 267.6653 0.041273404 Final line search alpha, max atom move = 1 0.041273404 Iterations, force evaluations = 130 247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4626 | 3.4626 | 3.4626 | 0.0 | 98.92 Neigh | 0.020047 | 0.020047 | 0.020047 | 0.0 | 0.57 Comm | 0.0085665 | 0.0085665 | 0.0085665 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009145 | | | 0.26 Nlocal: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9983 ave 9983 max 9983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259508 ave 259508 max 259508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259508 Ave neighs/atom = 99.200306 Neighbor list builds = 3 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 : 130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.613 | 8.613 | 8.613 Mbytes Step Temp E_pair E_mol TotEng Press Volume 130 0 -9930.0688 0 -9930.0688 -7761.2658 44825.429 134 0 -9930.632 0 -9930.632 -335.06971 44637.349 Loop time of 0.0838354 on 1 procs for 4 steps with 2616 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 = -9930.068789128 -9930.62265219919 -9930.63199905263 Force two-norm initial, final = 380.66105 16.428243 Force max component initial, final = 264.03894 10.618685 Final line search alpha, max atom move = 6.952817e-05 0.0007382977 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082719 | 0.082719 | 0.082719 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002005 | 0.0002005 | 0.0002005 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009154 | | | 1.09 Nlocal: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9981 ave 9981 max 9981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259748 ave 259748 max 259748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 259748 Ave neighs/atom = 99.292049 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 = 12 19 3 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) = 8.244 | 8.244 | 8.244 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9930.632 0 -9930.632 -335.06971 Loop time of 5.81e-07 on 1 procs for 0 steps with 2616 atoms 172.1% 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 | | 5.81e-07 | | |100.00 Nlocal: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9981 ave 9981 max 9981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259879 ave 259879 max 259879 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 = 259879 Ave neighs/atom = 99.342125 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) = 8.244 | 8.244 | 8.244 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 -9930.632 -9930.632 52.366912 85.601283 9.9577486 -335.06971 -335.06971 -369.82613 -255.62403 -379.75897 2.6581879 1715.3462 Loop time of 1.102e-06 on 1 procs for 0 steps with 2616 atoms 453.7% 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 | | 1.102e-06 | | |100.00 Nlocal: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9981 ave 9981 max 9981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 259879 ave 259879 max 259879 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519758 ave 519758 max 519758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519758 Ave neighs/atom = 198.68425 Neighbor list builds = 0 Dangerous builds = 0 2616 -9930.63199905263 eV 2.65818794248256 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03