b22a8a7b61
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10639 f3b2605a-c512-4ea7-a41b-209d697bcdaa
56 lines
1.9 KiB
Plaintext
56 lines
1.9 KiB
Plaintext
# 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
|