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lammps/examples/USER/atc/two_temperature/in.uniform_heating
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in.uniform_heating
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# needs description
#AtC Thermal Coupling
echo both
units real
atom_style atomic
boundary f p p
# 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)
pair_style lj/cut 13.5
read_data uniform_heating.init
lattice fcc 5.405 origin 0.25 0.25 0.25
region mdRegion block -8 8 -3 3 -3 3
region mdInternal block -6 6 -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 mesh create 6 1 1 mdInternal f p p
fix_modify AtC internal_quadrature on
# fix a temperature
fix_modify AtC initial temperature all 20.
fix_modify AtC fix temperature all 20.
fix_modify AtC initial electron_temperature all 20.
fix_modify AtC fix electron_temperature all 20.
# turn on thermostat
fix_modify AtC control thermal rescale 10
# output
thermo_style custom step cpu pe etotal temp f_AtC[1] f_AtC[2]
thermo 100
log uniform_heating.log
# make thermo output the correct temperature by removing ghost dof
# variable xdof equal 3*count(ghost)
# compute_modify thermo_temp extra ${xdof}
# equilibrate MD field
timestep 5
run 400
# change thermostat
fix_modify AtC output uniform_heatingFE 100 text
fix_modify AtC unfix temperature all
fix_modify AtC control thermal flux
# fix boundary
fix_modify AtC mesh create_nodeset lbc -6.1 -5.9 -INF INF -INF INF
fix_modify AtC fix temperature lbc 20.
fix_modify AtC mesh create_nodeset rbc 5.9 6.1 -INF INF -INF INF
fix_modify AtC fix temperature rbc 20.
# add source
#fix_modify AtC source temperature all 0.01
fix_modify AtC source temperature all 6.3363e-10
# run with FE
reset_timestep 0
run 1000
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