#AtC Two temperature Coupling
# DESCRIPTION:
# full overlap of MD and FE regions w/ free ends & lateral periodic bcs
# initial gaussian electron temperature profile and uniform phonon temperature 
# results in fast exchange followed by slower diffusion and finally relaxation
# to equilibrium
#
echo both
units    real
atom_style  atomic

# create domain
#lattice  type reduced density rho* = 4*(sigma/a)^3, 
#   where N = 4 for fcc, 
#         s = 3.405 A (Wagner) 
#         a = 5.25 A (Ashcroft & Mermin, p. 70)
# to create restart :
# write_restart temp.bin
# then : restart2data temp.bin temp.init
#if {restart} 
boundary        f p p
pair_style      lj/cut 13.5
read_data       temp.init
#endif

lattice         fcc 5.405 origin 0.25 0.25 0.25
region     feRegion   block -10 10 -3 3 -3 3
region     mdRegion   block -12 12 -3 3 -3 3
region     mdInternal block -10 10 -3 3 -3 3


# create atoms, NOTE commented out for restart
#if !{restart}
#boundary  f p p
#create_box  1 mdRegion
#create_atoms  1 region mdRegion
#mass    1 39.95
#pair_style  lj/cut 13.5
#pair_coeff    1 1 .238 3.405 13.5
#velocity  internal create 40 87287 mom yes loop geom
#endif

# specify interal/ghost atoms
group    internal region mdInternal
# do not define ghosts if outside fe region
#group    ghost subtract all internal

neighbor  5. bin
neigh_modify  every 10 delay 0 check no

#               ID  group atc PhysicsType ParameterFile
fix             AtC internal   atc two_temperature  Ar_ttm.mat

#               ID  part keywords    nx ny nz region
fix_modify      AtC mesh create 10 1  1  feRegion f p p

# fix a temperature
fix_modify AtC  fix temperature          all 20.0
fix_modify AtC  initial temperature      all 20.0
fix_modify AtC  initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
fix_modify AtC  fix electron_temperature     all gaussian 0 0 0 1 0 0 5 20 20


# turn on thermostat
fix_modify AtC extrinsic exchange off
fix_modify AtC  control thermal rescale 10

# equilibrate MD field
timestep  5.0
#timestep  0.1
thermo    10
#if !{restart}
#run     1000
#endif

# write restart file (for atoms)
#if !{restart}
#write_restart  gaussianT0.dat
#endif

#output
fix_modify      AtC  output        gaussianIC_ttmFE 10 text

# change thermostat
fix_modify AtC  unfix          temperature all
fix_modify AtC  unfix electron_temperature all
fix_modify AtC  control thermal flux
fix_modify AtC extrinsic exchange on
fix_modify AtC extrinsic electron_integration explicit 10

# run with FE
thermo_style custom step temp pe f_AtC[2] f_AtC[4]
reset_timestep 0
run     400
