#Initialize Simulation --------------------- 
units metal 
dimension 3 
boundary p p p 
atom_style atomic
atom_modify map array


# ---------- Create Atoms --------------------- 

read_data gb.atomin

# ---------- Define Interatomic Potential --------------------- 
#kspace_style ewald 1e-12
pair_style bop save
pair_coeff * *  ./CdTe.bop Cd Te
#pair_coeff * *  ../CdTe.bop Cd Te Cd Te

comm_modify cutoff 20
neigh_modify one 10000

# ---------- Define Settings --------------------- 
compute eng all pe 


###########################################################

# final output, vmax=0.001 means volume is fixed
fix 1 all box/relax aniso 0.0 vmax 0.001

min_style cg

minimize 1.0e-8 1.0e-6 1000 100000

print "All done!"