#AtC Thermal Coupling
# This benchmark tests heat conducting into and out of the MD region.  The
# temperature is intially 20 everywhere and the left boundary BC is fixed at
# 40.# The result should show heat diffusing through the FEM to the MD and back
# out # to the FEM on the right.  Insufficient time is captured to reach the
# linear # steady state, but heat crossing both boundaries should be observed.
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) and a = 5.25 A (Ashcroft & Mermin, p. 70)
# NOTE following 3 lines added for restart
boundary        f p p
pair_style      lj/cut 13.5
read_data       temp.init
lattice         fcc 5.405 origin 0.25 0.25 0.25
region		simRegion block -12 12 -3 3 -3 3
# create atoms, NOTE commented out for restart
#region		mdRegion block -5 5 -3 3 -3 3
#boundary	f p p
#create_box	1 mdRegion
#create_atoms	1 region mdRegion
#mass		1 39.95
# specify interal/ghost atoms
region		mdInternal block -4 4 -3 3 -3 3
group		internal region mdInternal
group		ghost subtract all internal
# velocities have Vcm = 0, NOTE next four lines commented out for restart
#velocity	internal create 40. 87287 mom yes loop geom
#pair_style	lj/cut 13.5
##pair_coeff	1 1 0.010323166 3.405 13.5
#pair_coeff  	1 1 .238 3.405 13.5
neighbor	5. bin
neigh_modify	every 10 delay 0 check no
#               ID  group atc PhysicsType ParameterFile
fix             AtC internal   atc thermal     Ar_thermal.mat
#               ID  part keywords    nx ny nz region
fix_modify      AtC mesh create 4 1  1  mdInternal f p p
fix_modify      AtC  time_integration fractional_step
fix_modify  AtC  internal_atom_integrate off
fix iNVE internal nve
fix_modify      AtC  internal_quadrature off
# fix a temperature
fix_modify     	AtC  fix temperature all 20.
# add nodesets
#               ID  mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
fix_modify      AtC mesh create_nodeset lbc -4.1  -3.9   -INF INF   -INF INF
fix_modify      AtC mesh create_nodeset rbc  3.9   4.1   -INF INF   -INF INF
fix_modify      AtC  fix temperature lbc 40.
fix_modify      AtC  fix temperature rbc 20.
# turn on thermostat
fix_modify	AtC  control thermal rescale 10
# equilibrate MD field
#dump            D1 all atom 100 dump.bar1d
#fix_modify      AtC  output bar1dfe 100 text
timestep	5
variable xdof equal 3*count(ghost)
compute_modify thermo_temp extra ${xdof}
thermo_style custom step cpu etotal pe f_AtC[1] temp f_AtC[2]
thermo_modify  format 1 %6i format 2 %7.2g
thermo		100
run 		400
# change thermostat to hoover
fix_modify      AtC  unfix temperature all
fix_modify      AtC  fix temperature lbc 40.
fix_modify      AtC  fix temperature rbc 20.
fix_modify      AtC  control thermal flux no_boundary
fix_modify	AtC  control tolerance 1.e-9 # this is to remove looser benchmark tolerance because the lambda solution was reacting to numerical noise, but it results in a slight drift in the constraints
#fix_modify	AtC  thermal control none
fix_modify	AtC  control localized_lambda on
fix_modify      AtC  filter type exponential
fix_modify      AtC  filter scale 1000.0
fix_modify      AtC  filter on
# set up output, should be before a "run"
fix_modify      AtC  output bar1d_frac_stepFE 200 text
# ouput command
#dump            D1 all atom 1000 dump.bar1d
# run with FE
reset_timestep 0
thermo		100
run 		10000
