666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
57 lines
1.8 KiB
Plaintext
57 lines
1.8 KiB
Plaintext
# needs description
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#AtC thermal Coupling
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#
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echo both
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units real
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atom_style atomic
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lattice fcc 5.405 origin 0.25 0.25 0.25
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region feRegion block -10 10 -1 1 -1 1
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boundary f p p
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create_box 1 feRegion
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mass 1 39.95 # need to keep this
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atom_modify sort 0 1
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region dummyRegion block -100 -99 -1 1 -1 1
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group dummy region dummyRegion
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# ID group atc PhysicsType ParameterFile
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fix AtC dummy atc thermal Ar_thermal.mat
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timestep 5.0
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 10 1 1 feRegion f p p
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# fix end temperatures and an internal source
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fix_modify AtC initial temperature all 20.0
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fix_modify AtC source temperature all 0.0000000000632
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fix_modify AtC mesh create_nodeset lbc -10.1 -9.9 -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc 9.9 10.1 -INF INF -INF INF
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fix_modify AtC fix temperature lbc 20.
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fix_modify AtC fix temperature rbc 20.
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fix_modify AtC mesh create_elementset middle -4.1 4.1 -INF INF -INF INF
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fix_modify AtC material middle Ar2
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thermo_style custom step cpu f_AtC[1] f_AtC[2]
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fix_modify AtC output no_atomsFE 1000 text binary
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thermo 100
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run 10000
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fix_modify AtC remove_source temperature all
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fix_modify AtC unfix temperature rbc
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fix_modify AtC fix temperature all 20.
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run 1
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fix_modify AtC unfix temperature all
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reset_timestep 0
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# fix one end temperature and the a source at the other
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fix_modify AtC fix temperature lbc 20.
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fix_modify AtC mesh create_faceset rbcFace plane x 10.0
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fix_modify AtC fix_flux temperature rbcFace 0.000000001
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fix_modify AtC output no_atoms_flux_FE 1000 text binary # NOTE not used
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thermo 100
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run 10000
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