# LAMMPS Input File

# ---------- Initialize Simulation ---------------------
clear
units metal
dimension 3
boundary p p f
atom_style atomic

# ---------- Create Atomistic Structure ---------------------
lattice fcc 1.0
read_data Cu_graph.dat

group substrate type 1
group graphite type 2
group bottom type 3
  
fix b2 bottom setforce 0.0 0.0 0.0

# ---------- Define Interatomic Potential ---------------------
pair_style hybrid eam lj/cut 4.0 airebo 3.0 0 0
pair_coeff * * airebo CH.airebo NULL C NULL
pair_coeff 1 1 eam Cu_u3.eam
pair_coeff 3 3 eam Cu_u3.eam
pair_coeff	1 2 lj/cut 0.0042038 3.37
pair_coeff 1 3 none
pair_coeff 2 3 none 
neighbor 2.0 bin
neigh_modify delay 10 check yes

# ---------- Run Minimization ---------------------
reset_timestep 0
timestep 0.001
thermo 10
thermo_style custom step temp press pe ke etotal enthalpy

dump 1 all xyz 500 newfrag1.xyz

velocity graphite set 0.0 0.0 -3.2

fix		10 all nve
run 20000