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# 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
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