# needs description
#AtC Two temperature Coupling
# DESCRIPTION:
# no atoms and FE regions with periodic boundary conditions.
# heating and then relaxation

echo both
#units    real
units    metal
 variable             inf equal 1000

atom_style  atomic

lattice   fcc 3.62 origin 0.25 0.25 0.25

 

# need to create atoms or lammps throws an error
region     mdRegion block 0 5 0 5 5 80 
region     feRegion block 0 5 0 5 0 100
boundary   p p s
create_box    1 mdRegion
create_atoms  1 region mdRegion

pair_style      eam/alloy
pair_coeff      * * Cu.eam.alloy Cu
neighbor            0.3 bin
neigh_modify        every 10 delay 0 check yes
mass    1 39.95 


 group              internal region mdRegion 
dump                1 all atom 10 manash.dump

timestep  0.001
thermo  100


velocity             internal create 300 1234156
 
fix                  1 all nvt temp 300 300 0.01
run                  100
unfix                1




timestep  0.001
thermo  50

# fix a temperature
fix           AtC internal   atc two_temperature  Cu_ttm.mat
fix_modify    AtC mesh create 1 1 20  feRegion p p f
fix_modify    AtC mesh create_faceset bndy box -inf inf -inf inf 0 80 
fix_modify    AtC  control thermal flux
fix_modify    AtC  initial temperature  all 300
fix_modify    AtC  initial electron_temperature all 300

# relaxation
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
fix_modify      AtC  output   no_atomsFE 10 text
#fix_modify AtC extrinsic electron_integration subcycle 10
fix_modify AtC extrinsic electron_integration implicit
run     400

# heating
fix_modify      AtC mesh create_nodeset bottom -INF INF -INF INF 0 0
fix_modify      AtC fix temperature bottom 300
fix_modify      AtC fix_flux electron_temperature bndy 200
 run    4000

# relaxation
fix_modify          AtC unfix_flux electron_temperature bndy 200
run    5000