# Find minimum energy fcc configuration
# Mark Tschopp, 2010

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

# ---------- Create Atoms --------------------- 
lattice 	fcc 4
region	box block 0 20 0 10 0 5 units lattice
create_box	1 box

lattice	fcc 4 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1  
create_atoms 1 box
replicate 20 10 5

# ---------- Define Interatomic Potential --------------------- 
pair_style eam/alloy 
pair_coeff * * AlCu.eam.alloy Al
neighbor 2.0 bin 
neigh_modify delay 10 check yes 
 
# ---------- Define Settings --------------------- 
compute eng all pe/atom 
compute eatoms all reduce sum c_eng 

# ---------- Run Minimization --------------------- 
reset_timestep 0 
fix 1 all box/relax iso 0.0 vmax 0.001
thermo 100
thermo_style custom step pe lx ly lz press pxx pyy pzz c_eatoms 
#min_style cg 
#minimize 1e-25 1e-25 5000 10000 

velocity all create 300.0 4928459 rot yes dist gaussian
fix 2 all nve
run 500

print "All done!"