# needs description
#AtC thermal Coupling
# DESCRIPTION: no atoms, FE region with full periodic boundary conditions.
units       real
atom_style  atomic
# create domain
lattice         fcc 5.25623 origin 0.25 0.25 0.25
region          feRegion block 0 100 0 10 0 10 
boundary        f p p
create_box      1 feRegion
atom_modify     sort 0 1
mass            1 39.95 # need to keep this
#               ID  group atc PhysicsType ParameterFile
fix             AtC all   atc elastic     Ar_CauchyBorn.mat
#               ID  part  keywords    nx ny nz region
fix_modify      AtC mesh  create 25  1  1 feRegion f p p
fix_modify      AtC mesh  quadrature face
# initial conditions 
fix_modify  AtC  initial displacement x all 0.0
fix_modify  AtC  initial displacement y all 0.0
fix_modify  AtC  initial displacement z all 0.0
fix_modify  AtC  initial velocity x all 0.0
fix_modify  AtC  initial velocity y all 0.0
fix_modify  AtC  initial velocity z all 0.0
# set node sets and bcs
#           ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
fix_modify  AtC mesh create_nodeset lbc   -1    1   -1   11   -1   11
fix_modify  AtC mesh create_nodeset rbc1  83   85   -1   11   -1   11
fix_modify  AtC mesh create_nodeset rbc2  88   89   -1   11   -1   11
fix_modify  AtC mesh create_nodeset rbc3  92   93   -1   11   -1   11
fix_modify  AtC mesh create_nodeset rbc4  95   97   -1   11   -1   11
fix_modify  AtC mesh create_nodeset rbc5  99  101   -1   11   -1   11
fix_modify  AtC  fix displacement x lbc 0.0
fix_modify  AtC  initial displacement x rbc1 0.0004
fix_modify  AtC  initial displacement x rbc2 0.0014
fix_modify  AtC  initial displacement x rbc3 0.0026
fix_modify  AtC  initial displacement x rbc4 0.0036
fix_modify  AtC  initial displacement x rbc5 0.004
thermo_style  custom step cpu
fix_modify    AtC  output no_atoms_cbFE 500 text
timestep   20
thermo		100
run 	   3000
