LAMMPS (30 Aug 2013)
#variable iter equal 2 # need two for potential to affect density
variable iter1 equal 4  # NOTE <<<<
variable iter2 equal 25 # NOTE <<<<
variable r    equal 1
variable nx equal 12 # 30 40 10
variable mx equal 4  # 4  2
#variable ny equal ${nx}
variable ny equal 12 # 30 40
variable my equal 8 # 12 6
variable nz equal 1
variable hx  equal 1.0
variable hy  equal ${hx}*${nx}/${ny}
variable hy  equal 1*${nx}/${ny}
variable hy  equal 1*12/${ny}
variable hy  equal 1*12/12
variable l  equal -${hx}*${nx}
variable l  equal -1*${nx}
variable l  equal -1*12
variable u  equal  ${hx}*${nx}
variable u  equal  1*${nx}
variable u  equal  1*12
variable w  equal  ${hy}*${my}
variable w  equal  1*${my}
variable w  equal  1*8
variable q  equal  ${hx}*${mx}
variable q  equal  1*${mx}
variable q  equal  1*4
variable y equal ${nx}+1-${mx}
variable y equal 12+1-${mx}
variable y equal 12+1-4
variable T  equal 300
variable S equal 1
variable n0 equal 0.00007
variable v0 equal 1000.0
variable J0 equal ${n0}*${v0}
variable J0 equal 6.9999999999999993868e-05*${v0}
variable J0 equal 6.9999999999999993868e-05*1000
print "prescribed flux: ${J0}"
prescribed flux: 0.069999999999999992784
variable Vs equal 1.0
#variable Vg equal 1.0 # 10.0 0.0
variable tol equal 0.01
#################################################
atom_style      atomic
timestep  0.001
boundary      f f f
lattice       fcc 1.0
Lattice spacing in x,y,z = 1.5874 1.5874 1.5874
region        BOX block ${l} ${u} ${l} ${u} 0 1
region        BOX block -12 ${u} ${l} ${u} 0 1
region        BOX block -12 12 ${l} ${u} 0 1
region        BOX block -12 12 -12 ${u} 0 1
region        BOX block -12 12 -12 12 0 1
create_box  1 BOX
Created orthogonal box = (-19.0488 -19.0488 0) to (19.0488 19.0488 1.5874)
  2 by 2 by 1 MPI processor grid
mass          * 12.01
atom_modify     sort 0 1
#    ID  group atc PhysicsType ParameterFile
fix  AtC all   atc convective_drift_diffusion-schrodinger SiVacuum_cddm_schrodinger.mat
ATC: constructing convective_drift_diffusion-schrodinger coupling with parameter file SiVacuum_cddm_schrodinger.mat
 ATC: version 2.0
 ATC: peratom PE compute created with ID: 3
 ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
 ATC: WARNING: material units metal do not match lammps
 ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
 ATC: WARNING: material units metal do not match lammps
 ATC: 2 materials defined from SiVacuum_cddm_schrodinger.mat
 ATC: creating convective_drift_diffusion extrinsic model
 ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
 ATC: WARNING: material units metal do not match lammps
 ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
 ATC: WARNING: material units metal do not match lammps
 ATC: 2 materials defined from SiVacuum_cddm_schrodinger.mat
 ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
 ATC: WARNING: material units metal do not match lammps
 ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
 ATC: WARNING: material units metal do not match lammps
 ATC: 2 materials defined from SiVacuum_cddm_schrodinger.mat
 ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
 ATC: WARNING: material units metal do not match lammps
 ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
 ATC: WARNING: material units metal do not match lammps
 ATC: 2 materials defined from SiVacuum_cddm_schrodinger.mat
#            ID  part keywords    nx ny nz region
fix_modify   AtC mesh create ${nx} ${ny} ${nz}  BOX f f p
fix_modify   AtC mesh create 12 ${ny} ${nz}  BOX f f p
fix_modify   AtC mesh create 12 12 ${nz}  BOX f f p
fix_modify   AtC mesh create 12 12 1  BOX f f p
 ATC: created uniform mesh with 338 nodes, 169 unique nodes, and 144 elements
# surfaces & regions
variable a equal $l-${tol}
variable a equal -12-${tol}
variable a equal -12-0.010000000000000000208
variable b equal $l+$q+${tol}
variable b equal -12+$q+${tol}
variable b equal -12+4+${tol}
variable b equal -12+4+0.010000000000000000208
variable c equal -$w-${tol}
variable c equal -8-${tol}
variable c equal -8-0.010000000000000000208
variable d equal  $w+${tol}
variable d equal  8+${tol}
variable d equal  8+0.010000000000000000208
variable e equal $l+$q-${tol}
variable e equal -12+$q-${tol}
variable e equal -12+4-${tol}
variable e equal -12+4-0.010000000000000000208
fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF
fix_modify AtC mesh create_nodeset bot -INF INF -12.009999999999999787 $b -INF INF
fix_modify AtC mesh create_nodeset bot -INF INF -12.009999999999999787 -7.9900000000000002132 -INF INF
 ATC: created nodeset bot with 39 nodes
fix_modify AtC mesh create_nodeset lbc   $a $b -INF INF -INF INF
fix_modify AtC mesh create_nodeset lbc   -12.009999999999999787 $b -INF INF -INF INF
fix_modify AtC mesh create_nodeset lbc   -12.009999999999999787 -7.9900000000000002132 -INF INF -INF INF
 ATC: created nodeset lbc with 39 nodes
variable a equal $u-$q-${tol}
variable a equal 12-$q-${tol}
variable a equal 12-4-${tol}
variable a equal 12-4-0.010000000000000000208
variable b equal $u+${tol}
variable b equal 12+${tol}
variable b equal 12+0.010000000000000000208
variable e equal $u-$q+${tol}
variable e equal 12-$q+${tol}
variable e equal 12-4+${tol}
variable e equal 12-4+0.010000000000000000208
fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF
fix_modify AtC mesh create_nodeset top -INF INF 7.9900000000000002132 $b -INF INF
fix_modify AtC mesh create_nodeset top -INF INF 7.9900000000000002132 12.009999999999999787 -INF INF
 ATC: created nodeset top with 39 nodes
fix_modify AtC mesh create_nodeset rbc   $a $b -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc   7.9900000000000002132 $b -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc   7.9900000000000002132 12.009999999999999787 -INF INF -INF INF
 ATC: created nodeset rbc with 39 nodes
variable a equal -$w-${tol}
variable a equal -8-${tol}
variable a equal -8-0.010000000000000000208
variable b equal  $w+${tol}
variable b equal  8+${tol}
variable b equal  8+0.010000000000000000208
variable c equal  $l+$q-${tol}
variable c equal  -12+$q-${tol}
variable c equal  -12+4-${tol}
variable c equal  -12+4-0.010000000000000000208
variable d equal  $u-$q+${tol}
variable d equal  12-$q+${tol}
variable d equal  12-4+${tol}
variable d equal  12-4+0.010000000000000000208
fix_modify AtC mesh create_elementset wire $c $d $a $b  -INF INF
fix_modify AtC mesh create_elementset wire -8.0099999999999997868 $d $a $b  -INF INF
fix_modify AtC mesh create_elementset wire -8.0099999999999997868 8.0099999999999997868 $a $b  -INF INF
fix_modify AtC mesh create_elementset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 $b  -INF INF
fix_modify AtC mesh create_elementset wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 8.0099999999999997868  -INF INF
 ATC: created elementset wire with 64 elements
fix_modify AtC mesh create_nodeset    wire $c $d $a $b  -INF INF
fix_modify AtC mesh create_nodeset    wire -8.0099999999999997868 $d $a $b  -INF INF
fix_modify AtC mesh create_nodeset    wire -8.0099999999999997868 8.0099999999999997868 $a $b  -INF INF
fix_modify AtC mesh create_nodeset    wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 $b  -INF INF
fix_modify AtC mesh create_nodeset    wire -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 8.0099999999999997868  -INF INF
 ATC: created nodeset wire with 81 nodes
variable e equal $c+2*${tol}
variable e equal -8.0099999999999997868+2*${tol}
variable e equal -8.0099999999999997868+2*0.010000000000000000208
variable f equal $c+${tol}
variable f equal -8.0099999999999997868+${tol}
variable f equal -8.0099999999999997868+0.010000000000000000208
fix_modify AtC mesh create_nodeset lwire   $c $e $a $b  -INF INF
fix_modify AtC mesh create_nodeset lwire   -8.0099999999999997868 $e $a $b  -INF INF
fix_modify AtC mesh create_nodeset lwire   -8.0099999999999997868 -7.9900000000000002132 $a $b  -INF INF
fix_modify AtC mesh create_nodeset lwire   -8.0099999999999997868 -7.9900000000000002132 -8.0099999999999997868 $b  -INF INF
fix_modify AtC mesh create_nodeset lwire   -8.0099999999999997868 -7.9900000000000002132 -8.0099999999999997868 8.0099999999999997868  -INF INF
 ATC: created nodeset lwire with 9 nodes
fix_modify AtC mesh create_faceset lwire   $f INF $a $b  -INF INF
fix_modify AtC mesh create_faceset lwire   -8 INF $a $b  -INF INF
fix_modify AtC mesh create_faceset lwire   -8 INF -8.0099999999999997868 $b  -INF INF
fix_modify AtC mesh create_faceset lwire   -8 INF -8.0099999999999997868 8.0099999999999997868  -INF INF
 ATC: created faceset lwire with 8 faces
variable e equal $d-2*${tol}
variable e equal 8.0099999999999997868-2*${tol}
variable e equal 8.0099999999999997868-2*0.010000000000000000208
variable f equal $d-${tol}
variable f equal 8.0099999999999997868-${tol}
variable f equal 8.0099999999999997868-0.010000000000000000208
fix_modify AtC mesh create_nodeset rwire   $e $d $a $b  -INF INF
fix_modify AtC mesh create_nodeset rwire   7.9900000000000002132 $d $a $b  -INF INF
fix_modify AtC mesh create_nodeset rwire   7.9900000000000002132 8.0099999999999997868 $a $b  -INF INF
fix_modify AtC mesh create_nodeset rwire   7.9900000000000002132 8.0099999999999997868 -8.0099999999999997868 $b  -INF INF
fix_modify AtC mesh create_nodeset rwire   7.9900000000000002132 8.0099999999999997868 -8.0099999999999997868 8.0099999999999997868  -INF INF
 ATC: created nodeset rwire with 9 nodes
fix_modify AtC mesh create_faceset rwire   -INF $f $a $b  -INF INF
fix_modify AtC mesh create_faceset rwire   -INF 8 $a $b  -INF INF
fix_modify AtC mesh create_faceset rwire   -INF 8 -8.0099999999999997868 $b  -INF INF
fix_modify AtC mesh create_faceset rwire   -INF 8 -8.0099999999999997868 8.0099999999999997868  -INF INF
 ATC: created faceset rwire with 8 faces
variable e equal $a+2*${tol}
variable e equal -8.0099999999999997868+2*${tol}
variable e equal -8.0099999999999997868+2*0.010000000000000000208
fix_modify AtC mesh create_nodeset bwire   $c $d $a $e  -INF INF
fix_modify AtC mesh create_nodeset bwire   -8.0099999999999997868 $d $a $e  -INF INF
fix_modify AtC mesh create_nodeset bwire   -8.0099999999999997868 8.0099999999999997868 $a $e  -INF INF
fix_modify AtC mesh create_nodeset bwire   -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 $e  -INF INF
fix_modify AtC mesh create_nodeset bwire   -8.0099999999999997868 8.0099999999999997868 -8.0099999999999997868 -7.9900000000000002132  -INF INF
 ATC: created nodeset bwire with 9 nodes
variable e equal $b-2*${tol}
variable e equal 8.0099999999999997868-2*${tol}
variable e equal 8.0099999999999997868-2*0.010000000000000000208
fix_modify AtC mesh create_nodeset twire   $c $d $e $b  -INF INF
fix_modify AtC mesh create_nodeset twire   -8.0099999999999997868 $d $e $b  -INF INF
fix_modify AtC mesh create_nodeset twire   -8.0099999999999997868 8.0099999999999997868 $e $b  -INF INF
fix_modify AtC mesh create_nodeset twire   -8.0099999999999997868 8.0099999999999997868 7.9900000000000002132 $b  -INF INF
fix_modify AtC mesh create_nodeset twire   -8.0099999999999997868 8.0099999999999997868 7.9900000000000002132 8.0099999999999997868  -INF INF
 ATC: created nodeset twire with 9 nodes
# new material
fix_modify AtC material wire Si
# simplify
fix_modify  AtC extrinsic one_dimensional x wire $y
fix_modify  AtC extrinsic one_dimensional x wire 9
ERROR: Illegal fix_modify command (../fix.cpp:104)
