LAMMPS (30 Aug 2013)
units    metal

variable s equal 100
variable T equal 20
variable n equal 0.000004
variable tol equal 0.1
variable W   equal 1000

atom_style  atomic

lattice   fcc 5.405 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 5.405 5.405 5.405
region    FE block   -8 8 -6 6 0 3
region    MD block   -7 7 -6 0 0 3
region    FREE block -4 4 -6 0 0 3

boundary  f f p

# create atoms
create_box  1 FE
Created orthogonal box = (-43.24 -32.43 0) to (43.24 32.43 16.215)
  2 by 2 by 1 MPI processor grid
mass    1 39.95
atom_modify     sort 0 1

timestep  0.002
thermo  $s
thermo  100

#          ID  group atc PhysicsType ParameterFile
fix        AtC all  atc drift_diffusion  Ar_ddm.mat
ATC: constructing drift_diffusion coupling with parameter file Ar_ddm.mat
 ATC: version 2.0
 ATC: peratom PE compute created with ID: 3
 ATC: WARNING: material units real do not match lammps
 ATC: WARNING: material units real do not match lammps
 ATC: 2 materials defined from Ar_ddm.mat
 ATC: creating drift_diffusion extrinsic model
 ATC: WARNING: material units real do not match lammps
 ATC: WARNING: material units real do not match lammps
 ATC: 2 materials defined from Ar_ddm.mat
 ATC: WARNING: material units real do not match lammps
 ATC: WARNING: material units real do not match lammps
 ATC: 2 materials defined from Ar_ddm.mat

#          ID  part keywords    nx ny nz region
fix_modify AtC mesh  create 4 4  1  FE f f p
 ATC: created uniform mesh with 50 nodes, 25 unique nodes, and 16 elements

variable a   equal $W+${tol}
variable a   equal 1000+${tol}
variable a   equal 1000+0.10000000000000000555
fix_modify AtC mesh create_elementset wire  -$a $a -INF ${tol} -INF INF
fix_modify AtC mesh create_elementset wire  -1000.1000000000000227 $a -INF ${tol} -INF INF
fix_modify AtC mesh create_elementset wire  -1000.1000000000000227 1000.1000000000000227 -INF ${tol} -INF INF
fix_modify AtC mesh create_elementset wire  -1000.1000000000000227 1000.1000000000000227 -INF 0.10000000000000000555 -INF INF
 ATC: created elementset wire with 8 elements
fix_modify AtC mesh create_elementset gap   -$a $a -${tol} INF -INF INF
fix_modify AtC mesh create_elementset gap   -1000.1000000000000227 $a -${tol} INF -INF INF
fix_modify AtC mesh create_elementset gap   -1000.1000000000000227 1000.1000000000000227 -${tol} INF -INF INF
fix_modify AtC mesh create_elementset gap   -1000.1000000000000227 1000.1000000000000227 -0.10000000000000000555 INF -INF INF
 ATC: created elementset gap with 8 elements
# void is the complement of the wire nodeset
variable a   equal $W-${tol}
variable a   equal 1000-${tol}
variable a   equal 1000-0.10000000000000000555
fix_modify AtC mesh create_nodeset    void -$a $a  ${tol}  INF -INF INF
fix_modify AtC mesh create_nodeset    void -999.89999999999997726 $a  ${tol}  INF -INF INF
fix_modify AtC mesh create_nodeset    void -999.89999999999997726 999.89999999999997726  ${tol}  INF -INF INF
fix_modify AtC mesh create_nodeset    void -999.89999999999997726 999.89999999999997726  0.10000000000000000555  INF -INF INF
 ATC: created nodeset void with 10 nodes
fix_modify AtC mesh output   null_material_ddmMESH binary

fix_modify  AtC control thermal none

# fix a temperature
fix_modify AtC  initial temperature          all $T
fix_modify AtC  initial temperature          all 20
fix_modify AtC  initial electron_temperature all $T
fix_modify AtC  initial electron_temperature all 20
fix_modify AtC  initial electron_density     all $n
fix_modify AtC  initial electron_density     all 3.999999999999999819e-06
fix_modify AtC  initial electric_potential   all 0.0
fix_modify AtC  initial temperature          void 0.0
fix_modify AtC  initial electron_density     void 0.0
fix_modify AtC  initial electric_potential   void 0.0

# create vacuum
fix_modify AtC material gap Vacuum

thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
fix_modify AtC  output          null_material_ddmFE $s full_text binary
fix_modify AtC  output          null_material_ddmFE 100 full_text binary
 ATC: Warning : text output can create _LARGE_ files
 ATC: output custom names:

fix_modify AtC extrinsic electron_integration implicit

#
fix_modify AtC mesh create_nodeset lbc -8.1  -7.9 -INF INF -INF INF
 ATC: created nodeset lbc with 5 nodes
fix_modify AtC mesh create_nodeset rbc  7.9   8.1 -INF INF -INF INF
 ATC: created nodeset rbc with 5 nodes
fix_modify AtC  fix electron_temperature lbc $T
fix_modify AtC  fix electron_temperature lbc 20
fix_modify AtC  fix electron_temperature rbc $T
fix_modify AtC  fix electron_temperature rbc 20
fix_modify AtC  fix electron_density     lbc $n
fix_modify AtC  fix electron_density     lbc 3.999999999999999819e-06
fix_modify AtC  fix electric_potential lbc 0.0

variable m equal $s*10
variable m equal 100*10
run    $m
run    1000
Setting up run ...
 ATC: WARNING: material: [vacuum] cannot find heat_flux
 ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null 
 ATC: WARNING: material: [vacuum] cannot find electron_phonon_exchange
 ATC: WARNING: physics model: [drift-diffusion], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null 
 ATC: WARNING: material: [vacuum] cannot find electron_flux
 ATC: WARNING: physics model: [drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_density> physics and will be treated as null 
 ATC: WARNING: material: [vacuum] cannot find electron_heat_capacity
 ATC: WARNING: physics model: [drift-diffusion], material: [vacuum] does not provide all interfaces for <electron_temperature> physics and will be treated as null 
Memory usage per processor = 0.432121 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 
       0            0    94.264519           12    94.264519           20 
     100     1.026444    94.267978    12.000392    94.299245    20.003477 
     200     2.031791    94.276498    12.001352    94.329947    20.006513 
     300     3.033854    94.289291    12.002784    94.363814    20.009841 
     400    4.0406649    94.306379    12.004683    94.403041    20.013675 
     500    5.0435619    94.328129    12.007084    94.449527    20.018196 
     600    6.0397751    94.355216    12.010055    94.505534    20.023614 
     700    7.0427639    94.388659      12.0137    94.573962    20.030199 
     800    8.0464909    94.429901     12.01817     94.65867     20.03831 
     900    9.0695961    94.480951    12.023673    94.764998    20.048448 
    1000    10.076592    94.544631    12.030506    94.900724    20.061365 
Loop time of 10.0776 on 4 procs for 1000 steps with 0 atoms

Pair  time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.00094372 (0.00936449)
Outpt time (%) = 0.0274817 (0.272699)
Other time (%) = 10.0492 (99.7179)

Nlocal:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Neighbor list builds = 0
Dangerous builds = 0

