# 1. Initialization units real dimension 3 boundary p p f atom_style full # 2. Atom definition lattice fcc 3.52 region box block 0 5 0 5 0 15 create_box 2 box create_atoms 1 box region up block INF INF INF INF 10 INF region down block INF INF INF INF INF 5.0 region substrate block INF INF INF INF 5.0 10 group up region up group down region down delete_atoms group up delete_atoms group down group substrate region substrate #region mobile block 0 5 0 5 10 INF #group mobile region mobile # 3. Settings pair_style reax/c NULL checkqeq yes pair_coeff * * ffield.reax.FC Ni O mass 1 58.71 mass 2 15.9994 group Ni type 1 #group oxygen type 2 neigh_modify delay 0 #=================relaxaton================== #variable T equal 300 fix 1 substrate nve fix 2 substrate temp/berendsen 300.0 300.0 1 fix 3 all qeq/reax 1 0.0 10.0 1e-6 reax/c timestep 1 compute mtemp substrate temp compute_modify mtemp dynamic yes thermo 10 run 1000 unfix 1 unfix 2 unfix 3 reset_timestep 0 dump kd all atom 1 dump.kadposit.atom #=================end relaxation================= group addatoms type 2 region mobile block 0 5 0 5 7 INF group mobile region mobile compute add addatoms temp compute_modify add dynamic yes extra 0 fix 1 addatoms nve fix 2 substrate langevin 300.0 300.0 10 58720 fix 3 substrate nve fix 4 all qeq/reax 1 0.0 10.0 1e-6 reax/c region slab block 0 5 0 5 13 14 fix 5 addatoms deposit 10 2 100 12345 region slab near 1.0 vz -1.0 -1.0 fix 6 addatoms wall/reflect zlo 5 zhi EDGE thermo_style custom step atoms temp epair etotal press thermo 100 thermo_modify temp add dump 1 all atom 50 dump.deposit.atom run 1000