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  lj/cut/smooth 5.456108274435118
#pair_coeff  * * 0.7242785984051078 2.598146797350056
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 fem create mesh 1 1 1 SYSTEM p p p
#fix_modify  ATC fem create mesh 2 2 2 SYSTEM p p p
#fix_modify  ATC fem create mesh 4 4 4 SYSTEM p p p
fix_modify  ATC transfer fields none
fix_modify  ATC transfer fields add density stress number_density
fix_modify  ATC transfer set reference_potential_energy
fix_modify  ATC transfer output        eam_kernel_convergenceFE 1 text tensor_components
fix_modify  ATC transfer atomic_output eam_kernel_convergenceMD 1 tensor_components
fix_modify  ATC transfer on_the_fly kernel on
fix_modify  ATC transfer 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 transfer kernel step ${Ra}
  #fix_modify	ATC transfer kernel quartic_cylinder ${Ra}
  fix_modify	ATC transfer kernel quartic_sphere ${Ra}
  #fix_modify	ATC transfer kernel cell ${Ra} 
# initial (1)
run 1
# increment (2)
next i
jump in.eam_kernel_convergence loop_i

