# NOTE: This script can be modified for different atomic structures, 
# units, etc. See in.elastic for more info.
#

# Define the finite deformation size. Try several values of this
# variable to verify that results do not depend on it.
variable up equal 2.0e-2
 
# metal units, elastic constants in GPa
kim init EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 metal
variable cfac equal 1.0e-4
variable cunits string GPa

# Define MD parameters
variable nevery equal 10                  # sampling interval
variable nrepeat equal 10                 # number of samples
variable nfreq equal ${nevery}*${nrepeat} # length of one average
variable nthermo equal ${nfreq}           # interval for thermo output
variable nequil equal 10*${nthermo}       # length of equilibration run
variable nrun equal 3*${nthermo}          # length of equilibrated run
variable temp equal 300                   # temperature of initial sample
variable timestep equal 0.001             # timestep
variable massFe equal 55.845              # mass of Fe
variable massCr equal 51.9961             # mass of Cr
variable massNi equal 58.6934             # mass of Ni
variable adiabatic equal 0                # adiabatic (1) or isothermal (2)
variable tdamp equal 0.01                 # time constant for thermostat
variable seed equal 123457                # seed for thermostat

# generate the box and atom positions using an FCC lattice
variable a equal 3.59  # approximate lattice constant for FeCrNi in angstroms

boundary    p p p

lattice         fcc $a
region      box block 0 10 0 10 0 10
create_box  3 box
create_atoms 1 box
mass 1 ${massFe}
mass 2 ${massCr}
mass 3 ${massNi}

# Assign random types to atoms to create an alloy
set type 1 type/fraction 2 0.2 12345
set type 1 type/fraction 3 0.08 12345

velocity    all create ${temp} ${seed}