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 -66.292155 0) to (13.531829 66.292155 9.9939184) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1508316 6.0265595 6.6626122 Created 528 atoms using lattice units in orthogonal box = (0 -66.292155 0) to (13.531829 66.292155 9.9939184) create_atoms CPU = 0.001 seconds 528 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1508316 6.0265595 6.6626122 Created 530 atoms using lattice units in orthogonal box = (0 -66.292155 0) to (13.531829 66.292155 9.9939184) create_atoms CPU = 0.000 seconds 530 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 29 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 2 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 = 3 29 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) = 7.86 | 7.86 | 7.86 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3354.0665 0 -3354.0665 99334.977 81 0 -4013.2506 0 -4013.2506 5966.3415 Loop time of 0.851303 on 1 procs for 81 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 = -3354.06649204563 -4013.24732435038 -4013.2506423586 Force two-norm initial, final = 910.56771 0.20907815 Force max component initial, final = 226.14463 0.065920211 Final line search alpha, max atom move = 1 0.065920211 Iterations, force evaluations = 81 149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83989 | 0.83989 | 0.83989 | 0.0 | 98.66 Neigh | 0.0053668 | 0.0053668 | 0.0053668 | 0.0 | 0.63 Comm | 0.0037348 | 0.0037348 | 0.0037348 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002314 | | | 0.27 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7172 ave 7172 max 7172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105226 ave 105226 max 105226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105226 Ave neighs/atom = 99.645833 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -4013.2506 0 -4013.2506 5966.3415 17930.172 88 0 -4013.4771 0 -4013.4771 -55.701026 17989.13 Loop time of 0.058711 on 1 procs for 7 steps with 1056 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 = -4013.2506423586 -4013.47695471678 -4013.47713542213 Force two-norm initial, final = 123.26379 1.1492581 Force max component initial, final = 101.33123 0.77414503 Final line search alpha, max atom move = 0.00069587674 0.00053870952 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057467 | 0.057467 | 0.057467 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025529 | 0.00025529 | 0.00025529 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009888 | | | 1.68 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7309 ave 7309 max 7309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105238 ave 105238 max 105238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105238 Ave neighs/atom = 99.657197 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 29 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) = 7.494 | 7.494 | 7.494 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4013.4771 0 -4013.4771 -55.701026 Loop time of 6.21e-07 on 1 procs for 0 steps with 1056 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7309 ave 7309 max 7309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105160 ave 105160 max 105160 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 = 105160 Ave neighs/atom = 99.583333 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) = 7.494 | 7.494 | 7.494 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 -4013.4771 -4013.4771 13.50288 133.32326 9.9925846 -55.701026 -55.701026 -68.800628 -41.557129 -56.745321 2.6312572 525.17732 Loop time of 4.91e-07 on 1 procs for 0 steps with 1056 atoms 407.3% 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 | | 4.91e-07 | | |100.00 Nlocal: 1056 ave 1056 max 1056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7309 ave 7309 max 7309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 105160 ave 105160 max 105160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210320 ave 210320 max 210320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210320 Ave neighs/atom = 199.16667 Neighbor list builds = 0 Dangerous builds = 0 1056 -4013.47713542213 eV 2.63125724190767 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01