units lj dimension 2 boundary p p p atom_style molecular pair_style lj/cut 1.5 bond_style none special_bonds 1.0 1.0 1.0 read_data ../prep/sintered.dat mass 1 1.0 mass 2 1.0 mass 3 1.0 mass 4 1.0 mass 5 1.0 mass 6 1.0 # Bulk pair_coeff 1 1 5.0 0.6 0.90 pair_coeff 2 2 5.0 1.0 1.50 pair_coeff 1 2 5.0 0.8 1.20 # Lower wall pair_coeff 3 3 0.0 0.0 0.0 pair_coeff 4 4 0.0 0.0 0.0 pair_coeff 3 4 0.0 0.0 0.0 pair_coeff 1 3 5.0 0.6 0.90 pair_coeff 2 4 5.0 1.0 1.50 pair_coeff 1 4 5.0 0.8 1.20 pair_coeff 2 3 5.0 0.8 1.20 # upper wall pair_coeff 5 5 0.0 0.0 0.0 pair_coeff 6 6 0.0 0.0 0.0 pair_coeff 5 6 0.0 0.0 0.0 pair_coeff 1 5 5.0 0.6 0.90 pair_coeff 2 6 5.0 1.0 1.50 pair_coeff 1 6 5.0 0.8 1.20 pair_coeff 2 5 5.0 0.8 1.20 # AA BB and AB Bonds # 1=AA 2=BB 3=AB #bond_coeff 1 0.0 0.6 0.72 0.90 #bond_coeff 2 0.0 1.0 1.20 1.50 #bond_coeff 3 0.0 0.8 0.96 1.20 group lower type 3 4 group upper type 5 6 # Note that both the velocity ramp in vx must be chosen to go # from the bottom wall to the top wall... these must be read # from the "../prep/quenched.dat" file, since the "hardWall.dat" # file from which we're starting now includes the boundary layer. # The strain rate must also be computed using the true Ly of the bulk velocity all set 0.0 0.0 0.0 units box fix 1 all nve #fix nphFix all nph aniso 0.0 0.0 NULL NULL NULL NULL 10.0 drag 0.1 #fix axialStrainFix all axial_strain +1E-5 -1E-5 NULL #fix volumeRescale all volume/rescale 100 x -5 105 y -4.34 104.34 fix 2d all enforce2d timestep 0.0001 thermo_style custom step ke pe evdwl ecoul etotal thermo_modify flush yes thermo 1 dump atomDump all atom 10000 dump.atom.* dump bondDump all bond 10000 dump.bond.* #dump neighborDump all neighbors 10000 dump.neighbors restart 400000 restart run 96000