# simulation of negatively charge liquid argon-positively charged solid/frozen argon
# MAKE this dielectric_interface then interface (major difference: non-uniform grid)
# START with extrinsic charges on both and then use an intrinsic charge density for frozen
echo both
units     	real
atom_style full
########### BEGIN PARAMETERS ####################################
variable a equal 5.719025032  
variable i equal 1
variable s equal 100
variable n equal 1000 # 500 2000
variable dt equal 4.0 
variable W equal 4
variable L equal 20
variable Ls equal 4 # surface
variable h equal 10 
variable phiInf equal -1. # 0. 10 -10.0
variable perm2 equal 2.
variable depth equal 17.1571
#  1 1 0.1 0.1 1 1
variable w1  equal 4/$L # relative wall width
variable w2  equal ${w1}+2/$L # relative wall width
variable w3  equal ${w2}+2/$L 
variable w4  equal ${w3}+2/$L 
##############  END PARAMETERS #################################
dimension 	3
boundary  	f p p
pair_style  	lj/cut 13.0
lattice   	fcc  $a 
read_data interface_init.data
atom_modify sort 0 1
mass       * 39.948
pair_coeff * * 0.2381 3.405
dielectric 1.0 
region BOX block 0 $L 0 $W 0 $W
group SOLID type 1
group FLUID type 2 3 4
group P type 3
group N type 4
set group SOLID charge 0 # use ATC to provide charge to the surface
timestep  	${dt}
neigh_modify every $i check no
fix WALLS all wall/reflect xlo EDGE xhi EDGE 
fix         PP  all   atc field
fix_modify  PP  add_species IONS type 1 2 3 4
fix_modify  PP  fields add species_concentration mass_density charge_density
fix_modify  PP  atom_element_map eulerian $s
fix_modify  PP  mesh create $h 1 1 BOX f p p
fix_modify  PP output volume_integral all mass_density
fix_modify  PP output volume_integral all charge_density
fix         ATC FLUID   atc species_electrostatic  Ar_electrostatic.mat 
fix_modify  ATC add_species P type 3
fix_modify  ATC add_species N type 4
fix_modify  ATC boundary SOLID
fix_modify  ATC atom_element_map eulerian $i
fix_modify  ATC internal_quadrature off # on creates a nasty error (NOTE trap error)
fix_modify  ATC mass_matrix fe
fix_modify  ATC include atomic_charge
# mesh
fix_modify ATC mesh create $h 2 2 BOX f p p dx piecewise_linear 0 0 0 1 0 0 0.0 1.0 1.0 1.0
fix_modify ATC output volume_integral all mass_density
fix_modify ATC output volume_integral all charge_density
fix_modify ATC mesh create_nodeset lbc 0  0  -INF INF -INF INF
fix_modify ATC mesh create_nodeset rbc $L $L -INF INF -INF INF
fix_modify ATC mesh create_nodeset    wall 0 ${Ls} 0 4 0 4
fix_modify ATC mesh create_elementset wall 0 ${Ls} 0 4 0 4
#fix_modify ATC mesh create_faceset lbc plane x 0  
fix_modify ATC mesh create_faceset surface -INF ${Ls}  -INF INF -INF INF
fix_modify ATC mesh output dielectric_interfaceMESH text binary
# ic/bcs
#fix_modify ATC initial charge_density     all 0.
fix_modify ATC initial mass_density       all 0.
fix_modify ATC initial electric_potential all 0.
# output
thermo    	$s
variable cFLUID   equal count(FLUID)
compute PAVE P reduce ave x 
compute PMIN P reduce min x
compute PMAX P reduce max x
compute NAVE N reduce ave x 
compute NMIN N reduce min x
compute NMAX N reduce max x
compute q all property/atom q
compute Q all reduce sum c_q
compute m all property/atom mass
compute M all reduce sum c_m
compute Qf FLUID reduce sum c_q
compute Mf FLUID reduce sum c_m
compute F FLUID reduce sum fx fy fz
thermo_style 	custom step temp press etotal pe c_Q c_M c_Qf c_Mf c_PMIN c_PAVE c_PMAX c_NMIN c_NAVE c_NMAX c_F[1] c_F[2] c_F[3]
compute T FLUID temp
thermo_modify  temp T
thermo_modify  flush yes
log dielectric_interface.log
fix_modify ATC output dielectric_interfaceFE $s full_text binary
fix_modify  PP output dielectric_interfacePP $s full_text binary
dump   X all custom $s dielectric_interface.dmp id type x y z q vx vy vz fx fy fz
fix_modify ATC  fix     electric_potential rbc 0.
# stage 1 : active source controlling far-field shielding
fix_modify ATC  control charge FLUID dielectric ${phiInf} ${perm2} ${depth}
fix_modify ATC  control charge FLUID image_charge surface
run $n
# stage 2 : static source - i.e. above the mean like JCTC / "effective_charge"
fix_modify ATC  source electric_potential wall 0.001 
fix_modify ATC  fix     electric_potential lbc ${phiInf}
#run $n