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 -75.231484 0) to (37.615742 75.231484 4.0800001) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7529959 5.7529959 4.0800001 Created 680 atoms using lattice units in orthogonal box = (0 -75.231484 0) to (37.615742 75.231484 4.0800001) create_atoms CPU = 0.000 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7529959 5.7529959 4.0800001 Created 682 atoms using lattice units in orthogonal box = (0 -75.231484 0) to (37.615742 75.231484 4.0800001) create_atoms CPU = 0.000 seconds 682 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 = 9 33 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 0 atoms, new total = 1362 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 = 9 33 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) = 7.849 | 7.849 | 7.849 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4513.825 0 -4513.825 112962.63 114 0 -5182.3172 0 -5182.3172 5673.8418 Loop time of 1.52423 on 1 procs for 114 steps with 1362 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 = -4513.82500714246 -5182.31262458813 -5182.3172264964 Force two-norm initial, final = 762.98744 0.21954037 Force max component initial, final = 133.22892 0.063110718 Final line search alpha, max atom move = 1 0.063110718 Iterations, force evaluations = 114 211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5017 | 1.5017 | 1.5017 | 0.0 | 98.52 Neigh | 0.0088171 | 0.0088171 | 0.0088171 | 0.0 | 0.58 Comm | 0.0088479 | 0.0088479 | 0.0088479 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004842 | | | 0.32 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11507 ave 11507 max 11507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135942 ave 135942 max 135942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135942 Ave neighs/atom = 99.810573 Neighbor list builds = 3 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 : 114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.862 | 7.862 | 7.862 Mbytes Step Temp E_pair E_mol TotEng Press Volume 114 0 -5182.3172 0 -5182.3172 5673.8418 23091.888 118 0 -5182.4926 0 -5182.4926 194.04039 23161.244 Loop time of 0.0515695 on 1 procs for 4 steps with 1362 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 = -5182.3172264964 -5182.49196919575 -5182.49260844177 Force two-norm initial, final = 146.25674 6.0552067 Force max component initial, final = 109.23976 5.7452425 Final line search alpha, max atom move = 0.00021206495 0.0012183645 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050307 | 0.050307 | 0.050307 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029172 | 0.00029172 | 0.00029172 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000971 | | | 1.88 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12402 ave 12402 max 12402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135874 ave 135874 max 135874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135874 Ave neighs/atom = 99.760646 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 = 9 33 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) = 7.493 | 7.493 | 7.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5182.4926 0 -5182.4926 194.04039 Loop time of 6.31e-07 on 1 procs for 0 steps with 1362 atoms 158.5% 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 | | 6.31e-07 | | |100.00 Nlocal: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12384 ave 12384 max 12384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135796 ave 135796 max 135796 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 = 135796 Ave neighs/atom = 99.703377 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) = 7.493 | 7.493 | 7.493 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 -5182.4926 -5182.4926 37.594675 150.89808 4.0827411 194.04039 194.04039 106.11136 398.57579 77.434022 2.6428595 189.85006 Loop time of 4.61e-07 on 1 procs for 0 steps with 1362 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: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12384 ave 12384 max 12384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135796 ave 135796 max 135796 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271592 ave 271592 max 271592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271592 Ave neighs/atom = 199.40675 Neighbor list builds = 0 Dangerous builds = 0 1362 -5182.49260844177 eV 2.64285950524889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01