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 = 3.7999997 3.7999997 3.7999997 Created orthogonal box = (0 -41.103281 0) to (13.701094 41.103281 3.7999997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2696514 5.2696514 3.7999997 Created 156 atoms using lattice units in orthogonal box = (0 -41.103281 0) to (13.701094 41.103281 3.7999997) create_atoms CPU = 0.000 seconds 156 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2696514 5.2696514 3.7999997 Created 158 atoms using lattice units in orthogonal box = (0 -41.103281 0) to (13.701094 41.103281 3.7999997) create_atoms CPU = 0.000 seconds 158 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 = 3 18 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 2 atoms, new total = 312 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 = 3 18 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) = 7.061 | 7.061 | 7.061 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1613.5756 0 -1613.5756 142241.12 20 0 -1784.1111 0 -1784.1111 19251.573 Loop time of 0.0881444 on 1 procs for 20 steps with 312 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 = -1613.57557407211 -1784.10967071658 -1784.11108237832 Force two-norm initial, final = 424.43721 0.14007428 Force max component initial, final = 149.53166 0.025894872 Final line search alpha, max atom move = 1 0.025894872 Iterations, force evaluations = 20 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.08721 | 0.08721 | 0.08721 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00065739 | 0.00065739 | 0.00065739 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002769 | | | 0.31 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38688 ave 38688 max 38688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38688 Ave neighs/atom = 124 Neighbor list builds = 0 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -1784.1111 0 -1784.1111 19251.573 4280.0148 29 0 -1784.5631 0 -1784.5631 139.90822 4310.6865 Loop time of 0.0275101 on 1 procs for 9 steps with 312 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 = -1784.11108237832 -1784.56140542179 -1784.56314698472 Force two-norm initial, final = 114.64496 1.4670384 Force max component initial, final = 107.75663 1.2433776 Final line search alpha, max atom move = 0.00024639097 0.00030635703 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026709 | 0.026709 | 0.026709 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019451 | 0.00019451 | 0.00019451 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006065 | | | 2.20 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38340 ave 38340 max 38340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38340 Ave neighs/atom = 122.88462 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 = 3 18 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) = 6.693 | 6.693 | 6.693 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1784.5631 0 -1784.5631 139.90822 Loop time of 4.41e-07 on 1 procs for 0 steps with 312 atoms 0.0% 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: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38252 ave 38252 max 38252 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 = 38252 Ave neighs/atom = 122.60256 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) = 6.693 | 6.693 | 6.693 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 -1784.5631 -1784.5631 13.677433 82.905626 3.801525 139.90822 139.90822 461.33492 67.698013 -109.30826 2.4514153 180.24444 Loop time of 4.81e-07 on 1 procs for 0 steps with 312 atoms 207.9% 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 | | 4.81e-07 | | |100.00 Nlocal: 312 ave 312 max 312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5070 ave 5070 max 5070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 38252 ave 38252 max 38252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76504 ave 76504 max 76504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76504 Ave neighs/atom = 245.20513 Neighbor list builds = 0 Dangerous builds = 0 312 -1784.56314698472 eV 2.4514153396281 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00