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 -40.572894 0) to (23.424771 40.572894 6.5817925) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1644134 5.6944412 6.5817925 Created 456 atoms using lattice units in orthogonal box = (0 -40.572894 0) to (23.424771 40.572894 6.5817925) create_atoms CPU = 0.000 seconds 456 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1644134 5.6944412 6.5817925 Created 458 atoms using lattice units in orthogonal box = (0 -40.572894 0) to (23.424771 40.572894 6.5817925) create_atoms CPU = 0.000 seconds 458 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 = 6 18 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 2 atoms, new total = 912 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 = 6 18 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) = 7.722 | 7.722 | 7.722 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4634.1685 0 -4634.1685 173660.3 75 0 -5213.811 0 -5213.811 22312.665 Loop time of 1.01575 on 1 procs for 75 steps with 912 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 = -4634.16849066598 -5213.806918985 -5213.81102214845 Force two-norm initial, final = 767.27795 0.30640236 Force max component initial, final = 182.98897 0.071140357 Final line search alpha, max atom move = 1 0.071140357 Iterations, force evaluations = 75 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0045 | 1.0045 | 1.0045 | 0.0 | 98.89 Neigh | 0.0052622 | 0.0052622 | 0.0052622 | 0.0 | 0.52 Comm | 0.0038058 | 0.0038058 | 0.0038058 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002162 | | | 0.21 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7128 ave 7128 max 7128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111954 ave 111954 max 111954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111954 Ave neighs/atom = 122.75658 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 : 75 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 75 0 -5213.811 0 -5213.811 22312.665 12510.813 85 0 -5215.3974 0 -5215.3974 68.821258 12615.636 Loop time of 0.0863435 on 1 procs for 10 steps with 912 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 = -5213.81102214847 -5215.39514448102 -5215.39738542529 Force two-norm initial, final = 373.96008 1.5738314 Force max component initial, final = 353.11227 0.95395852 Final line search alpha, max atom move = 0.00012257298 0.00011692954 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.084962 | 0.084962 | 0.084962 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028956 | 0.00028956 | 0.00028956 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001092 | | | 1.26 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111952 ave 111952 max 111952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111952 Ave neighs/atom = 122.75439 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 = 6 18 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 -5215.3974 0 -5215.3974 68.821258 Loop time of 6.01e-07 on 1 procs for 0 steps with 912 atoms 166.4% 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 | | 6.01e-07 | | |100.00 Nlocal: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111526 ave 111526 max 111526 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 = 111526 Ave neighs/atom = 122.28728 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 -5215.3974 -5215.3974 23.420401 81.902319 6.5768606 68.821258 68.821258 39.954467 45.448059 121.06125 2.4809594 664.22293 Loop time of 4.81e-07 on 1 procs for 0 steps with 912 atoms 415.8% 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: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7092 ave 7092 max 7092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111526 ave 111526 max 111526 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223052 ave 223052 max 223052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223052 Ave neighs/atom = 244.57456 Neighbor list builds = 0 Dangerous builds = 0 912 -5215.39738542529 eV 2.48095943460633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01