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 -53.74011 0) to (26.870055 53.74011 3.7999997) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.2992088 4.2992088 3.7999997 Created 400 atoms using lattice units in orthogonal box = (0 -53.74011 0) to (26.870055 53.74011 3.7999997) create_atoms CPU = 0.000 seconds 400 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.2992088 4.2992088 3.7999997 Created 402 atoms using lattice units in orthogonal box = (0 -53.74011 0) to (26.870055 53.74011 3.7999997) create_atoms CPU = 0.000 seconds 402 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 23 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 = 800 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 23 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) = 7.652 | 7.652 | 7.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4070.72 0 -4070.72 134894.05 72 0 -4581.4222 0 -4581.4222 16846.223 Loop time of 0.842672 on 1 procs for 72 steps with 800 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 = -4070.71999737563 -4581.41835755348 -4581.42215570225 Force two-norm initial, final = 794.89063 0.30936077 Force max component initial, final = 212.21156 0.062038058 Final line search alpha, max atom move = 1 0.062038058 Iterations, force evaluations = 72 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83438 | 0.83438 | 0.83438 | 0.0 | 99.02 Neigh | 0.0025028 | 0.0025028 | 0.0025028 | 0.0 | 0.30 Comm | 0.0039871 | 0.0039871 | 0.0039871 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001802 | | | 0.21 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7969 ave 7969 max 7969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97982 ave 97982 max 97982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97982 Ave neighs/atom = 122.4775 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.652 | 7.652 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -4581.4222 0 -4581.4222 16846.223 10974.397 79 0 -4581.9378 0 -4581.9378 -47.720957 11044.484 Loop time of 0.0636046 on 1 procs for 7 steps with 800 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4581.42215570226 -4581.93783699985 -4581.93784930305 Force two-norm initial, final = 210.70515 0.76566206 Force max component initial, final = 169.8432 0.42091849 Final line search alpha, max atom move = 0.0018435052 0.00077596543 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062231 | 0.062231 | 0.062231 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028909 | 0.00028909 | 0.00028909 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001085 | | | 1.71 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98214 ave 98214 max 98214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98214 Ave neighs/atom = 122.7675 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 24 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) = 6.902 | 6.902 | 6.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4581.9378 0 -4581.9378 -47.720957 Loop time of 6.72e-07 on 1 procs for 0 steps with 800 atoms 148.8% 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 | | 6.72e-07 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98048 ave 98048 max 98048 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 = 98048 Ave neighs/atom = 122.56 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) = 6.902 | 6.902 | 6.902 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 -4581.9378 -4581.9378 26.877971 108.10267 3.8011286 -47.720957 -47.720957 -33.528657 -48.555214 -61.079 2.4531401 342.14172 Loop time of 5.11e-07 on 1 procs for 0 steps with 800 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7939 ave 7939 max 7939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 98048 ave 98048 max 98048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196096 ave 196096 max 196096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196096 Ave neighs/atom = 245.12 Neighbor list builds = 0 Dangerous builds = 0 800 -4581.93784930305 eV 2.4531400584132 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01