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lammps/examples/USER/atc/cauchy_born/in.cb_unistrain_eam
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in.cb_unistrain_eam
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# This test compares Hardy and Cauchy-Born metrics of energy density and stress
# for an EAM system subjected to uniaxial strain deformation.
# NOTE currently the convergence is distinctly exponential, the LJ version is quadratic
echo both
units metal
atom_style atomic
# create domain
#lattice fcc 3.615 origin 0.25 0.25 0.25
lattice fcc 3.615 origin 0.01 0.01 0.01
region BOX block -8 8 -2 2 -2 2
boundary f p p
create_box 1 BOX
# create atoms
region MD block -7 7 -2 2 -2 2
create_atoms 1 region MD
mass 1 63.55
# specify interal/ghost atoms
region FREE block -6 6 -2 2 -2 2
group internal region FREE
# 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
# setup thermal output
thermo 10
thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix AtC internal atc field Cu_CauchyBorn.mat
fix_modify AtC mesh create 8 1 1 BOX f p p
#fix_modify AtC kernel quartic_cylinder 10.0
fix_modify AtC fields none
fix_modify AtC fields add displacement
fix_modify AtC fields add internal_energy stress
fix_modify AtC fields add cauchy_born_energy
fix_modify AtC fields add cauchy_born_stress
fix_modify AtC gradients add displacement
#fix_modify AtC fields add elastic_deformation_gradient
timestep 0.0
fix_modify AtC output cb_unistrain_eamFE 1 text tensor_components binary
log cb_unistrain_eam.log
variable step equal 0
thermo_style custom step v_step pe ke press lx ly lz
run 1
variable step equal ${step}+1
displace_atoms all ramp x -0.1 0.1 x -100 100
run 1
variable step equal ${step}+1
displace_atoms all ramp x -0.1 0.1 x -100 100
run 1
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