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lammps/examples/USER/atc/cauchy_born/in.cb_unistrain_linear
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in.cb_unistrain_linear
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# This test compares Hardy and Cauchy-Born metrics of energy density and stress
# for an Ar system subjected to uniaxial strain deformation.
echo both
units real
atom_style atomic
# create domain
lattice fcc 4.08 origin 0.25 0.25 0.25
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
#pair_style eam
#pair_coeff * * Au_u3.eam
#pair_style lj/cut/smooth 5.456108274435118
pair_style lj/smooth/linear 5.456108274435118
pair_coeff * * 0.7242785984051078 2.598146797350056
mass * 196.97
# specify interal/ghost atoms
region FREE block -6 6 -2 2 -2 2
group internal region FREE
# specify inter-atomic potential
# 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 PP1 internal atc field Au_CauchyBorn_linear.mat
fix_modify PP1 mesh create 8 1 1 BOX f p p
fix_modify PP1 fields add displacement
fix_modify PP1 fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify PP1 gradients add displacement
fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe
# ID group atc PhysicsType ParameterFile
fix PP2 internal atc field Au_CauchyBorn.mat
fix_modify PP2 mesh create 8 1 1 BOX f p p
fix_modify PP2 fields add cauchy_born_energy cauchy_born_stress internal_energy
fix_modify PP2 set reference_potential_energy
timestep 0.0
fix_modify PP1 output cb_unistrain_linearFE 1 text tensor_components binary
fix_modify PP2 output cb_unistrain_refFE 1 text tensor_components
log cb_unistrain_linear.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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