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lammps/examples/USER/atc/hardy/in.consistency
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in.consistency
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# This test compares the thermodynamic consistency of the stress, displacement_gradient
# and internal energy density as calculated with the Hardy/field method.
#
# we should see:
# * H = Grad u exact except at the free boundaries where we get u at CM != node
# * \Delta W / \Delta F = P converging with smaller load step / dt
# since W and P are consistent via the balance laws thanks to Hard
echo both
units metal
atom_style atomic
variable L equal 16
variable E equal 8
# create domain
lattice fcc 3.615 origin 0.25 0.25 0.25
region mdRegion block 0 $L -3 3 -3 3
boundary p p p
create_box 1 mdRegion
# create atoms
create_atoms 1 region mdRegion
mass 1 63.550
group internal region mdRegion
# specify inter-atomic potential
pair_style eam
pair_coeff * * ../../../../potentials/Cu_u3.eam
# specify neighbor/re-neighboring parameters
neighbor 0.3 bin
#neigh_modify every 10 delay 0 check no
neigh_modify delay 10000 check no
min_modify line quadratic
minimize 1.e-10 1.e-10 100000 1000000
# ID group atc PhysicsType ParameterFile
fix AtC internal atc field
fix_modify AtC mesh create $E 1 1 mdRegion f p p
fix_modify AtC fields none
fix_modify AtC fields add mass_density displacement stress internal_energy eshelby_stress temperature
fix_modify AtC gradients add displacement
fix_modify AtC set reference_potential_energy
#fix_modify AtC hardy_reset 1
# output
thermo 10
thermo_style custom step pe ke press lx ly lz
fix_modify AtC output consistencyFE 1 text tensor_components
# displace atoms
# NOTE we need to figure out how to output post minimize w/o a "run"
# or try to interface with "dump"
# this is fine, no integrator is being used
timestep 0.0
# initial before minimization?
run 1
# increment
variable n equal 10
variable i loop $n
# NOTE this does not generate KE
label loop_i
change_box all x scale 1.001 remap
minimize 1.e-10 1.e-10 100000 1000000
velocity all set 0 0 0
run 1
next i
jump in.consistency loop_i
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