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# in this example the electron temperature on the left is ramped up in time
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# and held fixed on the right. the phonon temperature is free on the left
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# and fixed and consistent with the electron temperature on the right.
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# this mimics some simplified pumped system
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# also a volume source is added to mimic Joule heating
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#lattice type reduced density rho* = 4*(sigma/a)^3,
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# where N = 4 for fcc,
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# s = 3.405 A (Wagner)
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# a = 5.25 A (Ashcroft & Mermin, p. 70)
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pair_style lj/cut 13.5
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lattice fcc 5.405 origin 0.25 0.25 0.25
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region feRegion block -14 14 -3 3 -3 3
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region mdRegion block -12 12 -3 3 -3 3
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region mdInternal block -10 10 -3 3 -3 3
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# NOTE: don't define ghosts if they are outside the feRegion
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group internal region mdInternal
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group ghost subtract all internal
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#create_box 1 mdRegion
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#create_atoms 1 region mdRegion
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#pair_style lj/cut 13.5
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#pair_coeff 1 1 .238 3.405 13.5
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#velocity internal create 40 87287 mom yes loop geom
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# timestep & neighboring
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neigh_modify every 10 delay 0 check no
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# ID group atc PhysicsType ParameterFile
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fix AtC internal atc two_temperature Ar_ttm.mat
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# ID part keywords nx ny nz region
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fix_modify AtC fem create mesh 14 1 1 feRegion f p p
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# specify atom types for the atc fix
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#fix_modify AtC transfer internal type internal
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fix_modify AtC transfer boundary type ghost
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# fix initial temperatures
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#velocity internal create 40 87287 mom yes loop geom
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fix_modify AtC transfer initial temperature all 20
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fix_modify AtC transfer fix temperature all 20
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fix_modify AtC transfer initial electron_temperature all 20
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fix_modify AtC transfer fix electron_temperature all 20
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# equilibrate MD field with rescale
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fix_modify AtC extrinsic exchange off
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fix_modify AtC transfer thermal control rescale 10
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fix_modify AtC extrinsic exchange on
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fix_modify AtC transfer unfix temperature all
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fix_modify AtC transfer unfix electron_temperature all
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# note does not handle "inf"s
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#fix_modify AtC mesh create_faceset bndy -8 8 inf inf inf inf
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fix_modify AtC mesh create_faceset bndy box -10 10 -10 10 -10 10
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fix_modify AtC transfer thermal control flux faceset bndy
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# .. this controls the time filtering ....
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#fix_modify AtC transfer filter scale 500.0
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# add nodesets & boundary temperature controls
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# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax
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# NOTE create_nodeset doesn't handle "inf"
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fix_modify AtC mesh create_nodeset lbc -14.1 -13.9 -6 6 -6 6
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fix_modify AtC mesh create_nodeset rbc 13.9 14.1 -6 6 -6 6
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fix_modify AtC transfer fix electron_temperature lbc 40.
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fix_modify AtC transfer fix electron_temperature rbc 20.
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fix_modify AtC transfer fix temperature rbc 20.
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#fix_modify AtC transfer source electron_temperature all 0.0015
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fix_modify AtC transfer source electron_temperature all 9.50445e-11
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# output filename frequency [text output]
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fix_modify AtC transfer output bar1d_ttmFE 100 text
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# run transient to steady state