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 -41.608 0) to (20.804 41.608 4.0800001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.8009231 4.8009231 4.0800001 Created 208 atoms using lattice units in orthogonal box = (0 -41.608 0) to (20.804 41.608 4.0800001) create_atoms CPU = 0.000 seconds 208 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.8009231 4.8009231 4.0800001 Created 210 atoms using lattice units in orthogonal box = (0 -41.608 0) to (20.804 41.608 4.0800001) create_atoms CPU = 0.000 seconds 210 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 = 5 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 6 atoms, new total = 412 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 = 5 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) = 7.076 | 7.076 | 7.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1395.9318 0 -1395.9318 71795.86 53 0 -1563.0974 0 -1563.0974 -7564.7949 Loop time of 0.222835 on 1 procs for 53 steps with 412 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1395.93182205988 -1563.09623318462 -1563.09743414285 Force two-norm initial, final = 410.51787 0.10311951 Force max component initial, final = 141.08239 0.022181179 Final line search alpha, max atom move = 1 0.022181179 Iterations, force evaluations = 53 100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21939 | 0.21939 | 0.21939 | 0.0 | 98.46 Neigh | 0.00096317 | 0.00096317 | 0.00096317 | 0.0 | 0.43 Comm | 0.0017751 | 0.0017751 | 0.0017751 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007028 | | | 0.32 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836 ave 4836 max 4836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40894 ave 40894 max 40894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40894 Ave neighs/atom = 99.257282 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.076 | 7.076 | 7.076 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1563.0974 0 -1563.0974 -7564.7949 7063.4009 57 0 -1563.1735 0 -1563.1735 -247.44805 7034.2466 Loop time of 0.0158455 on 1 procs for 4 steps with 412 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1563.09743414285 -1563.17312518119 -1563.173467085 Force two-norm initial, final = 57.909231 1.9147615 Force max component initial, final = 36.54439 1.3370848 Final line search alpha, max atom move = 0.0011249014 0.0015040886 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01536 | 0.01536 | 0.01536 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011846 | 0.00011846 | 0.00011846 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003667 | | | 2.31 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847 ave 4847 max 4847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40892 ave 40892 max 40892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40892 Ave neighs/atom = 99.252427 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 = 5 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) = 6.707 | 6.707 | 6.707 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1563.1735 0 -1563.1735 -247.44805 Loop time of 6.81e-07 on 1 procs for 0 steps with 412 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847 ave 4847 max 4847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40912 ave 40912 max 40912 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 = 40912 Ave neighs/atom = 99.300971 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) = 6.707 | 6.707 | 6.707 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 -1563.1735 -1563.1735 20.74087 83.198009 4.0764084 -247.44805 -247.44805 -303.62103 -221.61417 -217.10895 2.6546094 275.12564 Loop time of 4.81e-07 on 1 procs for 0 steps with 412 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: 412 ave 412 max 412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4847 ave 4847 max 4847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40912 ave 40912 max 40912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81824 ave 81824 max 81824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81824 Ave neighs/atom = 198.60194 Neighbor list builds = 0 Dangerous builds = 0 412 -1563.173467085 eV 2.65460939915758 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00