# This test compares Hardy and Cauchy-Born metrics of energy density and stress
# for an Ar system subjected to shear deformation.
#
# NOTE possible problems with large shear and handling a non-ortho box
echo both
units       metal 
atom_style  atomic
variable lattice_constant equal 4.08 
variable c equal 6 # minimum size
variable Ly equal $c*${lattice_constant}
variable d equal 0.005
variable V0 equal ($c*${lattice_constant})^3
# create system
lattice        fcc ${lattice_constant} origin 0.25 0.25 0.25
# NOTE rect box + lagrangian is necessary to fool ATC's mesh
region         rectbox block 0 $c 0 $c 0 3
region         box prism 0 $c 0 $c 0 3 0 0 0 
boundary       p p p
create_box   1 box 
create_atoms 1 region box 
mass         1 196.97 
group      all region box
pair_style     lj/smooth/linear 5.456108274435118
pair_coeff     * * 0.7242785984051078 2.598146797350056
neighbor  1.0 bin
#neigh_modify  delay 1000000
log       cb_shear.log  
thermo    100
variable gamma equal 0.0
variable step  equal 0
thermo_style  custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe xy xz yz
timestep  1.0 
fix         AtC all   atc field Au_CauchyBorn.mat 
fix_modify  AtC mesh create $c $c 1 rectbox p p p
fix_modify  AtC  fields add mass_density internal_energy stress
fix_modify  AtC  fields add displacement
fix_modify  AtC  fields add cauchy_born_energy cauchy_born_stress
fix_modify  AtC  gradients add displacement
fix_modify  AtC  set reference_potential_energy 0.
#fix_modify  AtC  fields add elastic_deformation_gradient
fix_modify  AtC  output cb_shearFE 1 text binary tensor_components
min_modify      line quadratic
variable dgamma equal $d/${Ly}
print "depsilon_12: ${dgamma}"
timestep 0.0
variable i loop 4
label loop_i
  print ">>> step $i"
  minimize 1.e-20 1.e-20 1000 1000
  run  1
  variable step equal ${step}+1
  change_box all xy delta $d remap
  variable gamma equal $i*${dgamma}
next i
jump in.cb_shear loop_i