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lammps/examples/USER/atc/two_temperature/in.no_atoms
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# 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
atom_style atomic
lattice fcc 5.405 origin 0.25 0.25 0.25
region simRegion block -14 14 -3 3 -3 3
region feRegion block -12 12 -3 3 -3 3
# need to create atoms or lammps throws an error
region mdRegion block -12 12 -3 3 -3 3
boundary f p p
create_box 1 mdRegion
mass 1 39.95 # need to keep this
atom_modify sort 0 1
region dummyRegion block -100 -99 -1 1 -1 1
group dummy region dummyRegion
# ID group atc PhysicsType ParameterFile
fix AtC dummy atc two_temperature Cu_ttm.mat
timestep 0.002
thermo 20
# ID part keywords nx ny nz region
fix_modify AtC mesh create 12 1 1 feRegion f p p
# fix a temperature
fix_modify AtC initial temperature all 20.0
#fix_modify AtC initial electron_temperature all 30.0
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
# 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 100
fix_modify AtC extrinsic electron_integration implicit
run 400
# heating
fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
fix_modify AtC fix electron_temperature lbc 20.
fix_modify AtC fix electron_temperature rbc 20.
#fix_modify AtC extrinsic exchange off
#fix_modify AtC fix temperature lbc 20.
#fix_modify AtC fix temperature rbc 20.
#fix_modify AtC extrinsic electron_integration lockstep
#fix_modify AtC source electron_temperature all 1000.0
fix_modify AtC source electron_temperature all 0.521981
run 400
# relaxation
fix_modify AtC remove_source electron_temperature all
run 400
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