# Elastic substrate (120by120) FCC -- Discrete rough surface (256by256) {Estimated rms slope ~ 0.6} Lmin=2 # Intialization part units lj dimension 3 newton on boundary p p fs atom_style atomic # Intial positions of the atoms read_data block_rough_0.6D_H0.8 # Parameters for non-bonded LJ interactions pair_style hybrid lj/smooth 1.35 1.8 lj/cut 1.122462048309373 pair_coeff 1 1 lj/smooth 1.0 1.0 pair_coeff 1 2 lj/smooth 1.0 1.0 pair_coeff 1 3 lj/cut 1.0 1.0 pair_coeff 2 2 lj/smooth 1.0 1.0 pair_coeff 2 3 lj/smooth 1.0 1.0 pair_coeff 3 3 lj/smooth 1.0 1.0 pair_coeff 3 4 lj/smooth 1.0 1.0 pair_coeff 4 4 lj/smooth 1.0 1.0 pair_modify shift yes # forces are discontinuous at the cut-off neighbor 0.3 bin neigh_modify delay 0 every 1 check yes neigh_modify exclude type 2 2 neigh_modify exclude type 3 3 neigh_modify exclude type 3 4 neigh_modify exclude type 4 4 # group atoms group substrate type 1 group roughblock type 3 4 group immobile type 2 group rlayer type 3 # region region up block 0.0 189.228 0.0 189.228 188.833775 189.622225 units box group top region up group inside subtract substrate top # fix the bottom of the substrate fix 0 immobile setforce 0.0 0.0 0.0 compute 1 inside coord/atom 1.34604184 # Restart restart 888888 restart.rough.poly.min thermo 1000 dump 1 rlayer custom 888888 dump.rb id x y z # This is to plot F vs. DeltaX dump 2 inside custom 888888 dump.inside id type xs ys zs c_1 dump 3 top custom 888888 dump.top id x y z dump 4 all atom 888888 dump.atom min_style cg min_modify line quadratic minimize 1e-10 1e-10 100000 100000 displace_atoms roughblock move 0.0 0.0 -0.1 units box fix 1 roughblock setforce 0.0 0.0 0.0 minimize 1e-10 1e-10 100000 100000 label loop variable a loop 201 displace_atoms roughblock move 0.0 0.0 -0.1 units box minimize 1e-10 1e-10 100000 100000 next a jump in.rough.0.6.blk.min.discrete loop