# This test calculates several Hardy fields for a system subjected to
# unaxial strain using the "quartic_cylinder" Hardy localization function.
units		metal	
atom_style	atomic
# create domain
lattice         fcc 3.615 origin 0.25 0.25 0.25
region		simRegion block -18 18 -3 3 -3 3
region		feRegion block -18 18 -3 3 -3 3
boundary	f p p
create_box	1 simRegion
# create atoms
region		mdRegion block -17 17 -3 3 -3 3
create_atoms	1 region mdRegion
mass		1 63.550 
# specify interal atoms
region		mdInternal block -16 16 -3 3 -3 3
group		internal region mdInternal
# 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 hardy
fix_modify	AtC kernel quartic_cylinder 9.0375 
# fix_modify      AtC atom_element_map eulerian 1
fix_modify      AtC fields none 
fix_modify      AtC fields add mass_density displacement stress internal_energy
fix_modify      AtC gradients add displacement
# fix_modify	AtC  on_the_fly kernel on
# fix_modify	AtC  on_the_fly bond on
#               ID  part keywords    nx ny nz region
fix_modify      AtC mesh create 9 1 1 feRegion f p p
# equilibrate MD field
timestep 0.001
reset_timestep	0	
run 		1
displace_atoms	all ramp x -0.6507 0.6507 x -65.07 65.07
fix_modify	AtC  output eam_unistrain_qcylinderFE 1 text 
run		1
