# This test examines the convergence of the Hardy localization (kernel) function
# with respect to its range for the calculation of stress. 
echo both
log    eam_kernel_convergence.log  
units    metal
dimension  3
boundary  p p p
atom_style      atomic
# create system
variable a equal 4.08
lattice		fcc $a
region    SYSTEM    block -6 6 -6 6 -6 6
create_box  1 SYSTEM 
create_atoms  1 region SYSTEM
mass    1 196.97 
group    internal region SYSTEM 
# n-th shell at sqrt(n/2) * a for FCC
# distances 1:2.9   2:4.1  3:5.1   4:5.8   5:6.5
# counts    1:12:12 2:6:18 3:24:42 4:12:54 5:24:78 
pair_style  eam
pair_coeff    * * ../../../../potentials/Au_u3.eam
# specify neighbor/re-neighboring parameters
neighbor  0.3 bin
neigh_modify  delay 1000000
thermo    10
thermo_style	custom step ke pe pxx pyy pzz pxy
timestep  0.0
reset_timestep  0
velocity	all set 0.0 0.0 0.0 sum no units box
fix         ATC internal atc hardy
fix_modify  ATC mesh create 1 1 1 SYSTEM p p p
fix_modify  ATC  fields none
fix_modify  ATC  fields add mass_density stress number_density
##fix_modify  ATC  set reference_potential_energy
fix_modify  ATC  output        eam_kernel_convergenceFE 1 text tensor_components
##fix_modify  ATC  on_the_fly kernel on  ## NOTE HACK REJ 8Jan13 temporary
##fix_modify  ATC  on_the_fly bond on
 
# relative to a
variable d equal 0.1
variable n equal 60
variable i loop $n
label loop_i
  variable R equal $i*$d 
  variable Ra equal $R*$a
  fix_modify	ATC  kernel quartic_sphere ${Ra}
# initial (1)
run 1
# increment (2)
next i
jump in.eam_kernel_convergence loop_i