# Initialize
units metal
atom_style atomic
# atom_modify first 1

lattice fcc 3.55 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1

boundary p p m


region whole block 0 71 0 75 0 215 units box
create_box 5 whole
region 1 block 0 71 0 75 0 108 units box
region 2 block 0 71 0 75 108 215 units box

create_atoms 1 region 1
create_atoms 2 region 2

# region extraplane block 65 67 0 75 0 108 units box
# delete_atoms region extraplane


mass 1 55.84
mass 2 58.69
mass 3 51.99
mass 4 58.93
mass 5 63.54


set type 1 type/fraction 1 0.2 56890 #12345
set type 1 type/fraction 2 0.2 97123 #24680
set type 1 type/fraction 3 0.2 13265 #34567
set type 1 type/fraction 4 0.2 85031 #45678
set type 1 type/fraction 5 0.2 28950 #56789

set type 2 type/fraction 1 0.2 56890
set type 2 type/fraction 2 0.2 97123
set type 2 type/fraction 3 0.2 13265
set type 2 type/fraction 4 0.2 85031
set type 2 type/fraction 5 0.2 28950


# Define potential (EAM potential for Nickel)
pair_style eam/alloy
pair_coeff * * FeNiCrCoCu-with-ZBL.eam.alloy Fe Ni Cr Co Cu

delete_atoms overlap 1.0 all all

min_style cg
minimize 1e-6 1e-8 5000 20000

velocity all create 300.0 12345 mom yes dist gaussian

variable coh_energy equal pe/atoms


fix 1 all nve temp 300.0 300.0 0.1 drag 1.0
reset_timestep 0
timestep 0.001 

thermo_style custom step temp press pe v_coh_energy
thermo 100

# run 25000

unfix 1

# Relaxation run in NPT ensemble for 100 ps

change_box all boundary p p p
neighbor 2.0 bin
neigh_modify delay 1 check yes

fix 1 all npt temp 300.0 300.0 1.0 iso 0.0 0.0 10 drag 0.05
reset_timestep 0
timestep 0.001

thermo_style custom step temp press pe v_coh_energy lx ly lz
thermo 100

dump 1 all custom 1000 relaxed.dump id x y z

run 100000

# Write relaxed structure
write_data NiCoCrFe_changed.lmp