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 -47.580568 0) to (16.822271 47.580568 5.7699915) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.9268176 6.9971424 5.7699915 Created 272 atoms using lattice units in orthogonal box = (0 -47.580568 0) to (16.822271 47.580568 5.7699915) create_atoms CPU = 0.000 seconds 272 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.9268176 6.9971424 5.7699915 Created 274 atoms using lattice units in orthogonal box = (0 -47.580568 0) to (16.822271 47.580568 5.7699915) create_atoms CPU = 0.000 seconds 274 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 = 4 21 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 2 atoms, new total = 544 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 = 4 21 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) = 7.164 | 7.164 | 7.164 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1419.6054 0 -1419.6054 146575.98 69 0 -2067.6456 0 -2067.6456 5480.141 Loop time of 0.372866 on 1 procs for 69 steps with 544 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 = -1419.60535002828 -2067.64396867401 -2067.64564390754 Force two-norm initial, final = 962.98034 0.11514407 Force max component initial, final = 285.10775 0.027327017 Final line search alpha, max atom move = 1 0.027327017 Iterations, force evaluations = 69 125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36676 | 0.36676 | 0.36676 | 0.0 | 98.36 Neigh | 0.0025616 | 0.0025616 | 0.0025616 | 0.0 | 0.69 Comm | 0.0024474 | 0.0024474 | 0.0024474 | 0.0 | 0.66 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001094 | | | 0.29 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5268 ave 5268 max 5268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54170 ave 54170 max 54170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54170 Ave neighs/atom = 99.577206 Neighbor list builds = 2 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 : 69 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.164 | 7.164 | 7.164 Mbytes Step Temp E_pair E_mol TotEng Press Volume 69 0 -2067.6456 0 -2067.6456 5480.141 9236.755 73 0 -2067.7132 0 -2067.7132 213.89719 9263.4362 Loop time of 0.0217135 on 1 procs for 4 steps with 544 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 = -2067.64564390754 -2067.71286960741 -2067.71321132544 Force two-norm initial, final = 56.691072 2.724741 Force max component initial, final = 43.686606 2.4983615 Final line search alpha, max atom move = 0.00037208589 0.00092960507 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021175 | 0.021175 | 0.021175 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012773 | 0.00012773 | 0.00012773 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004107 | | | 1.89 Nlocal: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5268 ave 5268 max 5268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54182 ave 54182 max 54182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54182 Ave neighs/atom = 99.599265 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 = 4 21 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) = 6.795 | 6.795 | 6.795 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2067.7132 0 -2067.7132 213.89719 Loop time of 4.41e-07 on 1 procs for 0 steps with 544 atoms 226.8% 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: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5228 ave 5228 max 5228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54118 ave 54118 max 54118 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 = 54118 Ave neighs/atom = 99.481618 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) = 6.795 | 6.795 | 6.795 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 -2067.7132 -2067.7132 16.872571 95.162171 5.7693449 213.89719 213.89719 433.40125 185.48768 22.802641 2.7238313 488.12412 Loop time of 5.71e-07 on 1 procs for 0 steps with 544 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: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5228 ave 5228 max 5228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54118 ave 54118 max 54118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108236 ave 108236 max 108236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108236 Ave neighs/atom = 198.96324 Neighbor list builds = 0 Dangerous builds = 0 544 -2067.71321132544 eV 2.72383127453612 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00