#AtC Two temperature Coupling
# DESCRIPTION:
# full overlap of MD and FE regions with full periodic boundary conditions.
# initial electron and phonon temperatures are different and then allowed to 
# relax.
#

units    real
atom_style  atomic
boundary  p p p

# 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)
lattice         fcc 5.405 origin 0.25 0.25 0.25

pair_style  lj/cut 13.5

read_data   uniform_exchange_init.data

region    simRegion block -12 12 -3 3 -3 3
region     feRegion block -12 12 -3 3 -3 3

# create atoms
region    mdRegion block -12 12  -3 3 -3 3

# specify interal/ghost atoms
region    mdInternal block -12 12 -3 3 -3 3
group    internal region mdInternal

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 fem  create mesh 4 1  1  feRegion p p p

# fix a temperature
fix_modify AtC transfer fix temperature          all 20.0
fix_modify AtC transfer fix electron_temperature all 30.0

timestep  5.0

# output
thermo_style custom step pe temp f_AtC[2] f_AtC[4]
thermo    10

# equilibrate MD field
fix_modify  AtC transfer thermal control rescale 13
run     500

# relax
fix_modify      AtC transfer output        uniform_exchangeFE 100 text
fix_modify      AtC transfer atomic_output uniform_exchangeMD 10000
fix_modify	AtC transfer filter type exponential
fix_modify	AtC transfer filter scale 5.0e2
fix_modify	AtC transfer filter on
fix_modify	AtC transfer unfix          temperature all
fix_modify	AtC transfer unfix electron_temperature all
fix_modify	AtC transfer thermal control flux

# run with FE
run     5000
