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 -46.875632 0) to (33.146077 46.875632 5.7699915) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0221329 6.3921317 5.7699915 Created 528 atoms using lattice units in orthogonal box = (0 -46.875632 0) to (33.146077 46.875632 5.7699915) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0221329 6.3921317 5.7699915 Created 532 atoms using lattice units in orthogonal box = (0 -46.875632 0) to (33.146077 46.875632 5.7699915) create_atoms CPU = 0.000 seconds 532 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 = 8 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 4 atoms, new total = 1056 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 = 8 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) = 7.721 | 7.721 | 7.721 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2737.5099 0 -2737.5099 144498.26 101 0 -4010.1766 0 -4010.1766 8051.6849 Loop time of 1.03712 on 1 procs for 101 steps with 1056 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2737.50991668367 -4010.17280644789 -4010.17664469278 Force two-norm initial, final = 1360.6282 0.18824509 Force max component initial, final = 289.12645 0.030541291 Final line search alpha, max atom move = 1 0.030541291 Iterations, force evaluations = 101 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0236 | 1.0236 | 1.0236 | 0.0 | 98.69 Neigh | 0.004678 | 0.004678 | 0.004678 | 0.0 | 0.45 Comm | 0.0057344 | 0.0057344 | 0.0057344 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003128 | | | 0.30 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7402 ave 7402 max 7402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105236 ave 105236 max 105236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105236 Ave neighs/atom = 99.655303 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 : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.722 | 7.722 | 7.722 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -4010.1766 0 -4010.1766 8051.6849 17930.172 107 0 -4010.4483 0 -4010.4483 -13.65889 18009.85 Loop time of 0.0567915 on 1 procs for 6 steps with 1056 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4010.17664469278 -4010.44831913929 -4010.44832150771 Force two-norm initial, final = 160.88372 0.37118787 Force max component initial, final = 118.18464 0.20269098 Final line search alpha, max atom move = 0.0041120483 0.00083347511 Iterations, force evaluations = 6 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055615 | 0.055615 | 0.055615 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025145 | 0.00025145 | 0.00025145 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009249 | | | 1.63 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105236 ave 105236 max 105236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105236 Ave neighs/atom = 99.655303 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 = 8 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) = 7.353 | 7.353 | 7.353 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4010.4483 0 -4010.4483 -13.65889 Loop time of 4.61e-07 on 1 procs for 0 steps with 1056 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105096 ave 105096 max 105096 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 = 105096 Ave neighs/atom = 99.522727 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) = 7.353 | 7.353 | 7.353 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 -4010.4483 -4010.4483 33.192455 94.143883 5.7633979 -13.65889 -13.65889 -18.056848 -14.970653 -7.9491681 2.7055769 997.73604 Loop time of 4.61e-07 on 1 procs for 0 steps with 1056 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105096 ave 105096 max 105096 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210192 ave 210192 max 210192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210192 Ave neighs/atom = 199.04545 Neighbor list builds = 0 Dangerous builds = 0 1056 -4010.44832150771 eV 2.70557689780795 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01