kim init EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000 metal
atom_style atomic
boundary p p p

# Read initial structure
read_data FeNiCr.data

# Adjust neighbor settings
neighbor 2.0 bin


# Define interatomic potential
kim interactions Fe Ni Cr

# Define groups
group all type 1 2 3

# Perform a short MD run to relax the system
velocity all create 200.0 12345 mom yes rot yes dist gaussian
fix 1 all nve
run 1000
unfix 1

# Set minimization parameters
min_style cg
minimize 1.0e-4 1.0e-6 1000 10000

# Set temperature and run equilibration
velocity all create 300.0 12345 mom yes rot yes dist gaussian
fix 1 all npt temp 300.0 300.0 100 iso 0.0 0.0 1000.0

# Output settings for equilibration
thermo 100
thermo_style custom step temp pe ke etotal press vol

# Equilibration run
run 5000

# Unfix equilibration fix
unfix 1

# Apply small strain increments and calculate stress response
variable strain equal 0.001

# Loop over strain increments to apply strain and measure stress
variable i loop 10
label loop_strain

# Calculate new box dimensions for applying strain
variable stxx equal "lx*(1+v_strain)"
variable styy equal "ly*(1-v_strain/2)"
variable stzz equal "lz*(1-v_strain/2)"

change_box all x scale ${stxx} y scale ${styy} z scale ${stzz} remap

# Run after applying strain to equilibrate
run 1000

# Output settings for capturing stress data
thermo 100
thermo_style custom step temp press pxx pyy pzz lx ly lz

# Calculate stress tensor
compute stress all stress/atom
compute peratom all reduce sum c_stress[1] c_stress[2] c_stress[3]

# Capture stress data
thermo_style custom step temp c_peratom[1] c_peratom[2] c_peratom[3] pxx pyy pzz

# Final run to capture stress data
run 0

# Increment strain
next i
jump SELF loop_strain

# End of script