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lammps/examples/USER/atc/two_temperature/in.cutout
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# needs description
#AtC Two temperature Coupling
# DESCRIPTION:
# delete elements from the mesh
# heating and then relaxation
echo both
units metal
variable INF equal 1000
variable T equal 20
atom_style atomic
lattice fcc 5.405 origin 0.25 0.25 0.25
region FE block -8 8 -6 6 0 3
region MD block -7 7 -6 0 0 3
region FREE block -4 4 -6 0 0 3
boundary f f p
# create atoms
#create_box 1 FE
#create_atoms 1 region MD
#group internal region FREE
#mass 1 39.95
#read_data cutout.data
#pair_coeff * * .238 3.405 13.5
#velocity internal create 40 87287 mom yes loop geom
#fix NVE internal nve
#thermo 100
#dump CONFIG all atom 100 cutout.dump
##run 1000
#unfix NVE
#write_restart cutout.rst
pair_style lj/cut 13.5
read_data cutout.data
group internal region FREE
group ghost subtract all internal
timestep 0.002
thermo 20
# allow initial state to relax
fix NVT internal nvt temp $T $T 10 drag 0.2
fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0
run 200
unfix RESCALE
run 800
unfix NVT
# 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 8 6 1 FE f f p
fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF
fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF
fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF
fix_modify AtC mesh delete_elements gap
fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF
fix_modify AtC control thermal flux faceset bndy
# fix a temperature
fix_modify AtC initial temperature all 20.0
fix_modify AtC initial electron_temperature all 30.0
fix_modify AtC initial temperature gap 0.0
# relaxation
thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
fix_modify AtC output cutoutFE 10 text
fix_modify AtC extrinsic electron_integration implicit
# heating
fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 8 8 -INF INF -INF INF
fix_modify AtC fix electron_temperature lbc 20.
fix_modify AtC fix electron_temperature rbc 20.
fix_modify AtC source electron_temperature wire 0.001
run 200
# relaxation
fix_modify AtC remove_source electron_temperature wire
run 200
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