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 -45.599996 0) to (16.122033 45.599996 5.374011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.374011 6.3333328 5.374011 Created 288 atoms using lattice units in orthogonal box = (0 -45.599996 0) to (16.122033 45.599996 5.374011) create_atoms CPU = 0.000 seconds 288 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.374011 6.3333328 5.374011 Created 292 atoms using lattice units in orthogonal box = (0 -45.599996 0) to (16.122033 45.599996 5.374011) create_atoms CPU = 0.000 seconds 292 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 = 4 20 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 4 atoms, new total = 576 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 = 4 20 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) = 7.199 | 7.199 | 7.199 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2897.8993 0 -2897.8993 181193.42 45 0 -3299.9032 0 -3299.9032 17898.72 Loop time of 0.355628 on 1 procs for 45 steps with 576 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2897.89927004587 -3299.9006420402 -3299.90316492999 Force two-norm initial, final = 629.67908 0.18074719 Force max component initial, final = 149.70398 0.014004022 Final line search alpha, max atom move = 1 0.014004022 Iterations, force evaluations = 45 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35154 | 0.35154 | 0.35154 | 0.0 | 98.85 Neigh | 0.0016352 | 0.0016352 | 0.0016352 | 0.0 | 0.46 Comm | 0.0016304 | 0.0016304 | 0.0016304 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008251 | | | 0.23 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5747 ave 5747 max 5747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70752 ave 70752 max 70752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70752 Ave neighs/atom = 122.83333 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.2 | 7.2 | 7.2 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -3299.9032 0 -3299.9032 17898.72 7901.5658 53 0 -3300.4992 0 -3300.4992 -56.890943 7954.0224 Loop time of 0.0478817 on 1 procs for 8 steps with 576 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 = -3299.90316492999 -3300.49909981446 -3300.49917144762 Force two-norm initial, final = 187.63497 0.92194512 Force max component initial, final = 172.36928 0.68987965 Final line search alpha, max atom move = 0.0006682887 0.00046103878 Iterations, force evaluations = 8 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046943 | 0.046943 | 0.046943 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021054 | 0.00021054 | 0.00021054 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007283 | | | 1.52 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71056 ave 71056 max 71056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71056 Ave neighs/atom = 123.36111 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 = 4 20 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) = 6.831 | 6.831 | 6.831 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3300.4992 0 -3300.4992 -56.890943 Loop time of 5.51e-07 on 1 procs for 0 steps with 576 atoms 181.5% 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 | | 5.51e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70988 ave 70988 max 70988 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 = 70988 Ave neighs/atom = 123.24306 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) = 6.831 | 6.831 | 6.831 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 -3300.4992 -3300.4992 16.140079 91.808754 5.3678089 -56.890943 -56.890943 -139.11781 -46.321112 14.766097 2.5481806 467.52398 Loop time of 4.61e-07 on 1 procs for 0 steps with 576 atoms 216.9% 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 | | 4.61e-07 | | |100.00 Nlocal: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5721 ave 5721 max 5721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70988 ave 70988 max 70988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 141976 ave 141976 max 141976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 141976 Ave neighs/atom = 246.48611 Neighbor list builds = 0 Dangerous builds = 0 576 -3300.49917144762 eV 2.54818057398884 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00