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 -80.77988 0) to (49.467372 80.77988 9.9939184) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7207165 5.7699915 6.6626122 Created 2352 atoms using lattice units in orthogonal box = (0 -80.77988 0) to (49.467372 80.77988 9.9939184) create_atoms CPU = 0.001 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7207165 5.7699915 6.6626122 Created 2358 atoms using lattice units in orthogonal box = (0 -80.77988 0) to (49.467372 80.77988 9.9939184) create_atoms CPU = 0.001 seconds 2358 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 = 11 35 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 30 atoms, new total = 4680 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 = 11 35 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) = 16.51 | 16.51 | 16.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16069.135 0 -16069.135 50544.012 85 0 -17790.02 0 -17790.02 -3692.9338 Loop time of 3.7495 on 1 procs for 85 steps with 4680 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 = -16069.1346996192 -17790.0036999258 -17790.0198387488 Force two-norm initial, final = 1480.6259 0.40875517 Force max component initial, final = 256.51514 0.070034963 Final line search alpha, max atom move = 1 0.070034963 Iterations, force evaluations = 85 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6804 | 3.6804 | 3.6804 | 0.0 | 98.16 Neigh | 0.0456 | 0.0456 | 0.0456 | 0.0 | 1.22 Comm | 0.011884 | 0.011884 | 0.011884 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01161 | | | 0.31 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15926 ave 15926 max 15926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 466320 ave 466320 max 466320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466320 Ave neighs/atom = 99.641026 Neighbor list builds = 4 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 : 85 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.51 | 16.51 | 16.51 Mbytes Step Temp E_pair E_mol TotEng Press Volume 85 0 -17790.02 0 -17790.02 -3692.9338 79870.764 87 0 -17790.222 0 -17790.222 -4.7210814 79706.048 Loop time of 0.119247 on 1 procs for 2 steps with 4680 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 = -17790.0198387488 -17790.2132040454 -17790.2219801877 Force two-norm initial, final = 320.16917 2.9248525 Force max component initial, final = 205.86576 2.5599547 Final line search alpha, max atom move = 5.2663826e-05 0.00013481701 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11782 | 0.11782 | 0.11782 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027308 | 0.00027308 | 0.00027308 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001159 | | | 0.97 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15904 ave 15904 max 15904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 466284 ave 466284 max 466284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466284 Ave neighs/atom = 99.633333 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 = 11 35 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) = 15.39 | 15.39 | 15.39 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17790.222 0 -17790.222 -4.7210814 Loop time of 5.41e-07 on 1 procs for 0 steps with 4680 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15956 ave 15956 max 15956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 466380 ave 466380 max 466380 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 = 466380 Ave neighs/atom = 99.653846 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) = 15.39 | 15.39 | 15.39 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 -17790.222 -17790.222 49.437402 161.53291 9.981013 -4.7210814 -4.7210814 -51.42664 23.332132 13.931264 2.6168328 2092.6277 Loop time of 9.22e-07 on 1 procs for 0 steps with 4680 atoms 542.3% 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 | | 9.22e-07 | | |100.00 Nlocal: 4680 ave 4680 max 4680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15956 ave 15956 max 15956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 466380 ave 466380 max 466380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 932760 ave 932760 max 932760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 932760 Ave neighs/atom = 199.30769 Neighbor list builds = 0 Dangerous builds = 0 4680 -17790.2219801877 eV 2.61683279779942 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04