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lammps/examples/USER/atc/cauchy_born/in.cb_biaxial
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in.cb_biaxial
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# This test compares Hardy and Cauchy-Born metrics of energy density and stress
# for an Ar system subjected to biaxial deformation equivalent to shearing.
echo both
units real
atom_style atomic
variable lattice_constant equal 5.256227487
variable c equal 6
variable L equal $c*${lattice_constant}
variable d equal 0.005
variable s equal 1.005
variable is equal 1.0/$s
variable V0 equal $L*$L*3*${lattice_constant}
# create system
lattice fcc ${lattice_constant} origin 0.25 0.25 0.25
region box block 0 $c 0 $c 0 3
boundary p p p
create_box 1 box
create_atoms 1 box
mass 1 39.95
group all region box
pair_style lj/cut 13.5
pair_coeff 1 1 0.238 3.405
# ID group atc PhysicsType ParameterFile
fix AtC all atc field Ar_CauchyBorn.mat
fix_modify AtC mesh create $c $c 1 box p p p
fix_modify AtC fields none
fix_modify AtC fields add displacement
fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify AtC gradients add displacement
#fix_modify AtC fields add elastic_deformation_gradient
fix_modify AtC output cb_biaxialFE 1 full_text tensor_components
log cb_biaxial.log
thermo 100
variable gamma1 equal 0.0
variable gamma2 equal 0.0
variable dv equal 1.0
variable step equal 0
thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma1 pe v_dv
timestep 0.0
min_modify line quadratic
timestep 0.0
variable i loop 4
label loop_i
print ">>> step $i ${gamma1} ${gamma2}"
minimize 1.e-20 1.e-20 1000 1000
run 1
variable step equal ${step}+1
change_box all x scale $s y scale ${is} remap
variable gamma1 equal lx/$L-1.0
variable gamma2 equal ly/$L-1.0
variable dv equal vol/${V0}
next i
jump in.cb_biaxial loop_i
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