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 -60.378488 0) to (49.298829 60.378488 9.9939184) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0779378 5.789718 6.6626122 Created 1751 atoms using lattice units in orthogonal box = (0 -60.378488 0) to (49.298829 60.378488 9.9939184) create_atoms CPU = 0.001 seconds 1751 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0779378 5.789718 6.6626122 Created 1759 atoms using lattice units in orthogonal box = (0 -60.378488 0) to (49.298829 60.378488 9.9939184) create_atoms CPU = 0.001 seconds 1759 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 26 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 6 atoms, new total = 3504 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 26 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) = 9.275 | 9.275 | 9.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9143.4561 0 -9143.4561 146143.95 80 0 -13310.982 0 -13310.982 7084.9311 Loop time of 2.77503 on 1 procs for 80 steps with 3504 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 = -9143.45608094404 -13310.9722990451 -13310.9823713723 Force two-norm initial, final = 2463.4822 0.41667643 Force max component initial, final = 307.47685 0.089294777 Final line search alpha, max atom move = 1 0.089294777 Iterations, force evaluations = 80 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7533 | 2.7533 | 2.7533 | 0.0 | 99.22 Neigh | 0.0082184 | 0.0082184 | 0.0082184 | 0.0 | 0.30 Comm | 0.0065022 | 0.0065022 | 0.0065022 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007019 | | | 0.25 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12390 ave 12390 max 12390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348855 ave 348855 max 348855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348855 Ave neighs/atom = 99.559075 Neighbor list builds = 1 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 : 80 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.275 | 9.275 | 9.275 Mbytes Step Temp E_pair E_mol TotEng Press Volume 80 0 -13310.982 0 -13310.982 7084.9311 59495.569 87 0 -13311.943 0 -13311.943 226.34022 59718.427 Loop time of 0.164672 on 1 procs for 7 steps with 3504 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 = -13310.9823713723 -13311.941160171 -13311.942640974 Force two-norm initial, final = 480.07917 16.288935 Force max component initial, final = 386.37444 12.417493 Final line search alpha, max atom move = 7.9080134e-05 0.00098197701 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16233 | 0.16233 | 0.16233 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037666 | 0.00037666 | 0.00037666 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001963 | | | 1.19 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12313 ave 12313 max 12313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349168 ave 349168 max 349168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349168 Ave neighs/atom = 99.648402 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 26 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) = 8.906 | 8.906 | 8.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13311.943 0 -13311.943 226.34022 Loop time of 5.31e-07 on 1 procs for 0 steps with 3504 atoms 188.3% 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 | | 5.31e-07 | | |100.00 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12332 ave 12332 max 12332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348814 ave 348814 max 348814 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 = 348814 Ave neighs/atom = 99.547374 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) = 8.906 | 8.906 | 8.906 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 -13311.943 -13311.943 49.212876 121.48754 9.988445 226.34022 226.34022 70.925566 335.16251 272.93258 2.6224988 1851.3981 Loop time of 6.82e-07 on 1 procs for 0 steps with 3504 atoms 293.3% 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 | | 6.82e-07 | | |100.00 Nlocal: 3504 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12332 ave 12332 max 12332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348814 ave 348814 max 348814 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697628 ave 697628 max 697628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697628 Ave neighs/atom = 199.09475 Neighbor list builds = 0 Dangerous builds = 0 3504 -13311.942640974 eV 2.6224988133 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03