# general variables
variable        temperature equal 700
variable        size equal 20

# variables for 'fix sgcmc'
variable        nsteps_mc     equal 100
variable        swap_fraction equal 0.2
variable        temperature_mc equal ${temperature}
variable        deltamu equal -0.70
variable        target_concentration equal 0.02
variable        kappa equal 1e3

# general settings
units           metal
atom_style      atomic

# set up structure
boundary        p p p
lattice         bcc 2.88
region          box block 0 ${size}  0 ${size}  0 ${size}
create_box      2 box
create_atoms    1 box
reset_timestep  0
timestep        0.0025

# set up interaction
pair_style      eam/fs
pair_coeff      * * FeCu.pasianot.eamfs Fe Cu

# initialize velocities
variable        double_temp equal ${temperature}*2
velocity        all create ${double_temp} 428459 dist gaussian

# what and how to run
fix             integrate all npt &
                temp ${temperature} ${temperature} 1.7 &
                aniso 0.0 0.0 1.5
fix             mc all sgcmc ${nsteps_mc} ${swap_fraction} ${temperature_mc} ${deltamu} &
                randseed 324234 &
                variance ${kappa} ${target_concentration}

# set up output
thermo          100
thermo_style    custom step temp atoms pe press &
                lx ly lz f_mc[1] f_mc[2] f_mc[3] f_mc[4]
#dump            1 all custom 200 mc.*.dump id type x y z

run             2000