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 -43.370996 0) to (43.370996 43.370996 4.0800001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7572118 5.7572118 4.0800001 Created 451 atoms using lattice units in orthogonal box = (0 -43.370996 0) to (43.370996 43.370996 4.0800001) create_atoms CPU = 0.000 seconds 451 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7572118 5.7572118 4.0800001 Created 453 atoms using lattice units in orthogonal box = (0 -43.370996 0) to (43.370996 43.370996 4.0800001) create_atoms CPU = 0.000 seconds 453 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 = 10 19 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 1 atoms, new total = 903 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 = 10 19 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) = 7.265 | 7.265 | 7.265 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1817.9861 0 -1817.9861 201278.91 198 0 -3436.6199 0 -3436.6199 692.14191 Loop time of 1.75062 on 1 procs for 198 steps with 903 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1817.98608316219 -3436.61694668625 -3436.61986052537 Force two-norm initial, final = 1551.2895 0.24137652 Force max component initial, final = 378.11202 0.1166953 Final line search alpha, max atom move = 1 0.1166953 Iterations, force evaluations = 198 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7216 | 1.7216 | 1.7216 | 0.0 | 98.34 Neigh | 0.012309 | 0.012309 | 0.012309 | 0.0 | 0.70 Comm | 0.011286 | 0.011286 | 0.011286 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005455 | | | 0.31 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8529 ave 8529 max 8529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89562 ave 89562 max 89562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89562 Ave neighs/atom = 99.182724 Neighbor list builds = 6 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 : 198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.271 | 7.271 | 7.271 Mbytes Step Temp E_pair E_mol TotEng Press Volume 198 0 -3436.6199 0 -3436.6199 692.14191 15349.314 201 0 -3436.6368 0 -3436.6368 310.65722 15352.479 Loop time of 0.0290411 on 1 procs for 3 steps with 903 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 = -3436.61986052537 -3436.63607990302 -3436.63684631452 Force two-norm initial, final = 18.928771 6.3906345 Force max component initial, final = 13.38435 6.0483526 Final line search alpha, max atom move = 0.00025197757 0.0015240492 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028313 | 0.028313 | 0.028313 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018101 | 0.00018101 | 0.00018101 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000547 | | | 1.88 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8529 ave 8529 max 8529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89896 ave 89896 max 89896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89896 Ave neighs/atom = 99.552602 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 = 10 19 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) = 6.902 | 6.902 | 6.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3436.6368 0 -3436.6368 310.65722 Loop time of 5.71e-07 on 1 procs for 0 steps with 903 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: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8529 ave 8529 max 8529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89902 ave 89902 max 89902 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 = 89902 Ave neighs/atom = 99.559247 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) = 6.902 | 6.902 | 6.902 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 -3436.6368 -3436.6368 43.308764 86.803846 4.0837934 310.65722 310.65722 131.76003 168.42194 631.78969 2.5529342 85.789036 Loop time of 5.01e-07 on 1 procs for 0 steps with 903 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8529 ave 8529 max 8529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89902 ave 89902 max 89902 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179804 ave 179804 max 179804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179804 Ave neighs/atom = 199.11849 Neighbor list builds = 0 Dangerous builds = 0 903 -3436.63684631452 eV 2.55293420892641 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01