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 -50.301619 0) to (17.784308 50.301619 5.7699915) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.5521135 5.2949073 5.7699915 Created 304 atoms using lattice units in orthogonal box = (0 -50.301619 0) to (17.784308 50.301619 5.7699915) create_atoms CPU = 0.000 seconds 304 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.5521135 5.2949073 5.7699915 Created 306 atoms using lattice units in orthogonal box = (0 -50.301619 0) to (17.784308 50.301619 5.7699915) create_atoms CPU = 0.000 seconds 306 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 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 6 atoms, new total = 604 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 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) = 7.197 | 7.197 | 7.197 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1908.1532 0 -1908.1532 88710.311 118 0 -2295.1055 0 -2295.1055 -5581.4487 Loop time of 0.731691 on 1 procs for 118 steps with 604 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1908.15322787712 -2295.10373358963 -2295.1055157501 Force two-norm initial, final = 698.00404 0.12956867 Force max component initial, final = 229.78617 0.019982973 Final line search alpha, max atom move = 1 0.019982973 Iterations, force evaluations = 118 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7205 | 0.7205 | 0.7205 | 0.0 | 98.47 Neigh | 0.0043634 | 0.0043634 | 0.0043634 | 0.0 | 0.60 Comm | 0.0045633 | 0.0045633 | 0.0045633 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002261 | | | 0.31 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5643 ave 5643 max 5643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60046 ave 60046 max 60046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60046 Ave neighs/atom = 99.413907 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 : 118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.197 | 7.197 | 7.197 Mbytes Step Temp E_pair E_mol TotEng Press Volume 118 0 -2295.1055 0 -2295.1055 -5581.4487 10323.432 122 0 -2295.1714 0 -2295.1714 -242.12943 10292.416 Loop time of 0.0234906 on 1 procs for 4 steps with 604 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 = -2295.1055157501 -2295.17096992707 -2295.17139130766 Force two-norm initial, final = 62.747788 3.5701341 Force max component initial, final = 39.250313 2.5438408 Final line search alpha, max atom move = 0.00026980531 0.00068634176 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02293 | 0.02293 | 0.02293 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012763 | 0.00012763 | 0.00012763 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004331 | | | 1.84 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5376 ave 5376 max 5376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59984 ave 59984 max 59984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59984 Ave neighs/atom = 99.311258 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 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) = 6.828 | 6.828 | 6.828 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2295.1714 0 -2295.1714 -242.12943 Loop time of 6.61e-07 on 1 procs for 0 steps with 604 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: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524 ave 5524 max 5524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 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 = 60042 Ave neighs/atom = 99.407285 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) = 6.828 | 6.828 | 6.828 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 -2295.1714 -2295.1714 17.753601 100.65627 5.7595704 -242.12943 -242.12943 -384.91826 53.80361 -395.27365 2.7045384 711.97279 Loop time of 4.51e-07 on 1 procs for 0 steps with 604 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524 ave 5524 max 5524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60042 ave 60042 max 60042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120084 ave 120084 max 120084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120084 Ave neighs/atom = 198.81457 Neighbor list builds = 0 Dangerous builds = 0 604 -2295.17139130766 eV 2.70453843653442 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00