in.bar1d_ttm
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in.bar1d_ttm
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			# in this example the electron temperature on the left is ramped up in time
			# and held fixed on the right. the phonon temperature is free on the left
			# and fixed and consistent with the electron temperature on the right.
			# this mimics some simplified pumped system
			# also a volume source is added to mimic Joule heating

			#echo both

			# units
			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)
			# a = 5.25 A (Ashcroft & Mermin, p. 70)
			#if {restart}
			boundary f p p
			pair_style lj/cut 13.5
			read_data temp.init
			#endif

			lattice fcc 5.405 origin 0.25 0.25 0.25
			region feRegion block -14 14 -3 3 -3 3
			region mdRegion block -12 12 -3 3 -3 3
			region mdInternal block -10 10 -3 3 -3 3

			# NOTE: don't define ghosts if they are outside the feRegion
			group internal region mdInternal
			group ghost subtract all internal

			# create atoms
			#if !{restart}
			#boundary f p p
			#create_box 1 mdRegion
			#create_atoms 1 region mdRegion
			#mass 1 39.95
			#pair_style lj/cut 13.5
			#pair_coeff 1 1 .238 3.405 13.5
			#velocity internal create 40 87287 mom yes loop geom
			#endif

			# timestep & neighboring
			timestep 5.0
			thermo 10
			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 fem create mesh 14 1 1 feRegion f p p

			# specify atom types for the atc fix
			#fix_modify AtC transfer internal type internal
			fix_modify AtC transfer boundary type ghost

			# fix initial temperatures
			#if !{restart}
			#velocity internal create 40 87287 mom yes loop geom
			#endif
			fix_modify AtC transfer initial temperature all 20
			fix_modify AtC transfer fix temperature all 20
			fix_modify AtC transfer initial electron_temperature all 20
			fix_modify AtC transfer fix electron_temperature all 20

			# equilibrate MD field with rescale
			fix_modify AtC extrinsic exchange off
			fix_modify AtC transfer thermal control rescale 10
			#if !{restart}
			#run 1000
			#endif

			# change thermostat
			fix_modify AtC extrinsic exchange on
			fix_modify AtC transfer unfix temperature all
			fix_modify AtC transfer unfix electron_temperature all
			# note does not handle "inf"s
			#fix_modify AtC mesh create_faceset bndy -8 8 inf inf inf inf
			fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10
			fix_modify AtC transfer thermal control flux faceset bndy
			# .. this controls the time filtering ....
			#fix_modify AtC transfer filter scale 500.0

			# add nodesets & boundary temperature controls
			# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
			# NOTE create_nodeset doesn't handle "inf"
			fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -6 6 -6 6
			fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -6 6 -6 6
			fix_modify AtC transfer fix electron_temperature lbc 40.
			fix_modify AtC transfer fix electron_temperature rbc 20.
			fix_modify AtC transfer fix temperature rbc 20.
			#fix_modify AtC transfer source electron_temperature all 0.0015
			fix_modify AtC transfer source electron_temperature all 9.50445e-11


			# output filename frequency [text output]
			fix_modify AtC transfer output bar1d_ttmFE 100 text

			# run transient to steady state
			thermo 10
			reset_timestep 0
			run 4000

lammps/examples/USER/atc/bar1d_two_temperature/in.bar1d_ttm666de878addcrunner

in.bar1d_ttmView Options

lammps/examples/USER/atc/bar1d_two_temperature/in.bar1d_ttm
666de878addcrunner

in.bar1d_ttm
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