# Commands for initialisation dimension 3 boundary p f p atom_style eam units metal # Atom definition lattice fcc 3.615 region r1 block 0 30 -100 100 -10.0 10.0 units box region r2 block 0.5 30 0.001 35 -10.0 10.0 units box create_box 2 r1 create_atoms 1 r2 lattice fcc 4.090 region r3 block 0.5 30 -35 -0.001 -10.0 10.0 units box create_atoms 2 r3 # Force Fields pair_style eam pair_coeff 1 1 cuu3 pair_coeff 2 2 agu3 # Settings group gUpper region r2 group gLower region r3 region r4 block INF INF 33.0 INF INF INF units box group g1Upper region r4 region r5 block INF INF INF -33.0 INF INF units box group g1lower region r5 mass 1 63.550 mass 2 107.870 neigh_modify delay 1 every 1 check yes temperature t1 all full velocity all create 298 4856809 temp t1 #Fix fix 1 all nve fix 2 all temp/rescale 298 298 10 0.001 0.5 fix 5 g1Upper setvelbyforce 0.0 0.0 0.0 0.1 Cu-AgEquiUpper.dat 100 fix 6 g1lower setvelbyforce 0.0 0.0 0.0 0.1 Cu-AgEquiLower.dat 100 dump 1 all atom 100 Cu-Agequilibrium.lammpstrjA thermo_modify flush yes #Actions timestep 0.001 thermo 100 run 10000 write_restart Cu-Ag-equi.save