LAMMPS (30 Aug 2013)
units    real
atom_style  atomic

variable L equal 12
variable l2 equal 6
variable l equal 4
variable w equal 2

lattice         fcc 5.405 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 5.405 5.405 5.405
region     mdInternal block -$l $l -$l $l -$w $w
region     mdInternal block -4 $l -$l $l -$w $w
region     mdInternal block -4 4 -$l $l -$w $w
region     mdInternal block -4 4 -4 $l -$w $w
region     mdInternal block -4 4 -4 4 -$w $w
region     mdInternal block -4 4 -4 4 -2 $w
region     mdInternal block -4 4 -4 4 -2 2

boundary  f f f # p
pair_style  lj/cut 13.5
read_data temp.init
Reading data file ...
  orthogonal box = (-64.86 -64.86 -10.81) to (64.86 64.86 10.81)
  2 by 2 by 1 MPI processor grid
  2304 atoms
  2304 velocities
fix ZWALLS all wall/reflect zlo EDGE zhi EDGE
mass    1 39.95
pair_coeff    1 1 .238 3.405 13.5
group    internal region mdInternal
1024 atoms in group internal

fix             AtC internal   atc two_temperature  Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
 ATC: version 2.0
 ATC: peratom PE compute created with ID: 3
 ATC: 2 materials defined from Ar_ttm.mat
 ATC: creating two_temperature extrinsic model
 ATC: 2 materials defined from Ar_ttm.mat
fix_modify      AtC mesh read  gaussianIC2d_hex20_uniform.mesh
 ATC: read 803 nodes
 ATC: read 100 HEX20 elements
 ATC: created nodeset 11 with 53 nodes
 ATC: created nodeset 12 with 53 nodes
 ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive
fix_modify      AtC  output    gaussianIC2d_hex20_uniformFE 10 full_text
 ATC: Warning : text output can create _LARGE_ files
 ATC: output custom names:


fix_modify AtC initial temperature      all 20.0
# NOTE this is only gaussian in x
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
fix_modify AtC fix temperature   11 20.0
fix_modify AtC fix temperature   12 20.0
fix_modify AtC control thermal flux
fix_modify AtC extrinsic exchange on
fix_modify AtC extrinsic electron_integration explicit 10

thermo_style custom step temp pe f_AtC[2] f_AtC[4]
timestep  1.0
thermo    10
run     100
Setting up run ...
DiagonalMatrix::inv(): Warning: Matrix is badly scaled.  RCOND = -0.1875
DiagonalMatrix::inv(): Warning: Matrix is badly scaled.  RCOND = -0.1875
DiagonalMatrix::inv(): Warning: Matrix is badly scaled.  RCOND = -0.1875
DiagonalMatrix::inv(): Warning: Matrix is badly scaled.  RCOND = -0.1875
DiagonalMatrix::inv(): Warning: Matrix is badly scaled.  RCOND = -0.1875
DiagonalMatrix::inv(): Warning: Matrix is badly scaled.  RCOND = -0.1875
DiagonalMatrix::inv(): Warning: Matrix is badly scaled.  RCOND = -0.1875
DiagonalMatrix::inv(): Warning: Matrix is badly scaled.  RCOND = -0.1875
Memory usage per processor = 115.483 Mbytes
Step Temp PotEng AtC[2] AtC[4] 
       0    9.9496068   -3732.5766           20    21.685336 
      10    9.9699944   -3732.6743    20.008305    21.694995 
      20    9.9879237   -3732.7594    20.015777    21.704833 
      30    10.002475   -3732.8273     20.02158    21.714852 
      40    10.013007   -3732.8613    20.025464    21.725057 
      50    10.019238   -3732.8657    20.027325    21.735449 
      60    10.021286   -3732.8402    20.027223    21.746031 
      70    10.019648   -3732.7833    20.025372    21.756808 
      80    10.015134   -3732.7051    20.022115    21.767782 
      90    10.008795    -3732.612    20.017899    21.778957 
     100    10.001827   -3732.5177    20.013234    21.790338 
Loop time of 11.401 on 4 procs for 100 steps with 2304 atoms

Pair  time (%) = 0.342919 (3.0078)
Neigh time (%) = 0 (0)
Comm  time (%) = 0.0145571 (0.127682)
Outpt time (%) = 0.116064 (1.01801)
Other time (%) = 10.9275 (95.8465)

Nlocal:    576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    720 ave 720 max 720 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    67354.5 ave 67632 max 66958 min
Histogram: 1 0 0 0 0 1 0 0 1 1
FullNghs:  134709 ave 134859 max 134422 min
Histogram: 1 0 0 0 0 0 0 1 1 1

Total # of neighbors = 538836
Ave neighs/atom = 233.87
Neighbor list builds = 0
Dangerous builds = 0
