LAMMPS (30 Aug 2013)
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 w1  equal 4/20 
variable w2  equal ${w1}+2/$L # relative wall width
variable w2  equal 0.2000000000000000111+2/$L 
variable w2  equal 0.2000000000000000111+2/20 
variable w3  equal ${w2}+2/$L
variable w3  equal 0.30000000000000004441+2/$L
variable w3  equal 0.30000000000000004441+2/20
variable w4  equal ${w3}+2/$L
variable w4  equal 0.4000000000000000222+2/$L
variable w4  equal 0.4000000000000000222+2/20
##############  END PARAMETERS #################################
dimension 	3
boundary  	f p p
pair_style  	lj/cut 13.0
lattice   	fcc  $a
lattice   	fcc  5.7190250320000002304
Lattice spacing in x,y,z = 5.71903 5.71903 5.71903
read_data interface.init
Scanning data file ...
Reading data file ...
  orthogonal box = (0 0 0) to (114.381 22.8761 22.8761)
  4 by 1 by 1 MPI processor grid
  544 atoms
  544 velocities
Finding 1-2 1-3 1-4 neighbors ...
  0 = max # of 1-2 neighbors
  0 = max # of 1-3 neighbors
  0 = max # of 1-4 neighbors
  1 = max # of special neighbors
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
region BOX block 0 20 0 $W 0 $W
region BOX block 0 20 0 4 0 $W
region BOX block 0 20 0 4 0 4
group SOLID type 1
288 atoms in group SOLID
group FLUID type 2 3 4
256 atoms in group FLUID
group P type 3
66 atoms in group P
group N type 4
76 atoms in group N
set group SOLID charge 0 # use ATC to provide charge to the surface
Setting atom values ...
  288 settings made for charge
timestep  	${dt}
timestep  	4
neigh_modify every $i check no
neigh_modify every 1 check no
fix WALLS all wall/reflect xlo EDGE xhi EDGE
fix         PP  all   atc field
ATC: constructing shape function field estimate
 ATC: version 2.0
 ATC: peratom PE compute created with ID: 3
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  atom_element_map eulerian 100
fix_modify  PP  mesh create $h 1 1 BOX f p p
fix_modify  PP  mesh create 10 1 1 BOX f p p
 ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
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
ATC: constructing electrostatic species coupling with parameter file Ar_electrostatic.mat
 ATC: version 2.0
 ATC: peratom PE compute created with ID: 3
 ATC: 1 materials defined from Ar_electrostatic.mat
 ATC: creating fem_efield extrinsic model
 ATC: 1 materials defined from 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 atom_element_map eulerian 1
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 mesh create 10 2 2 BOX f p p dx piecewise_linear 0 0 0 1 0 0 0.0 1.0 1.0 1.0
 ATC: created structured mesh with 99 nodes, 44 unique nodes, and 40 elements
fix_modify ATC mesh create_elementset fluidElts ${Ls} INF -INF INF -INF INF
fix_modify ATC mesh create_elementset fluidElts 4 INF -INF INF -INF INF
 ATC: created elementset fluidElts with 32 elements
fix_modify ATC internal_element_set fluidElts
fix_modify ATC output volume_integral fluidElts mass_density
fix_modify ATC output volume_integral fluidElts charge_density
fix_modify ATC mesh create_nodeset lbc 0  0  -INF INF -INF INF
 ATC: created nodeset lbc with 4 nodes
fix_modify ATC mesh create_nodeset rbc $L $L -INF INF -INF INF
fix_modify ATC mesh create_nodeset rbc 20 $L -INF INF -INF INF
fix_modify ATC mesh create_nodeset rbc 20 20 -INF INF -INF INF
 ATC: created nodeset rbc with 4 nodes
fix_modify ATC mesh create_nodeset    wall 0 ${Ls} 0 4 0 4
fix_modify ATC mesh create_nodeset    wall 0 4 0 4 0 4
 ATC: created nodeset wall with 12 nodes
fix_modify ATC mesh create_elementset wall 0 ${Ls} 0 4 0 4
fix_modify ATC mesh create_elementset wall 0 4 0 4 0 4
 ATC: created elementset wall with 8 elements
#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 create_faceset surface -INF 4  -INF INF -INF INF
 ATC: created faceset surface with 4 faces
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
thermo    	100
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
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:438)
thermo_modify  flush yes
log dielectric_interface.log
fix_modify ATC output dielectric_interfaceFE $s full_text binary
fix_modify ATC output dielectric_interfaceFE 100 full_text binary
 ATC: Warning : text output can create _LARGE_ files
 ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationP
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationN
species_concentration : species_concentrationP
species_concentration : species_concentrationN

fix_modify  PP output dielectric_interfacePP $s full_text binary
fix_modify  PP output dielectric_interfacePP 100 full_text binary
 ATC: Warning : text output can create _LARGE_ files
 ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_1
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_2
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_3
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_4
species_concentration : species_concentrationIONS_1
species_concentration : species_concentrationIONS_2
species_concentration : species_concentrationIONS_3
species_concentration : species_concentrationIONS_4

dump   X all custom $s dielectric_interface.dmp id type x y z q vx vy vz fx fy fz
dump   X all custom 100 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 dielectric -1 ${perm2} ${depth}
fix_modify ATC  control charge FLUID dielectric -1 2 ${depth}
fix_modify ATC  control charge FLUID dielectric -1 2 17.157099999999999795
ERROR: Illegal fix_modify command (../fix.cpp:104)
