666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
62 lines
2.0 KiB
Plaintext
62 lines
2.0 KiB
Plaintext
# needs description
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#AtC Two temperature Coupling
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# DESCRIPTION:
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# no atoms and FE regions with periodic boundary conditions.
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# heating and then relaxation
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echo both
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#units real
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units metal
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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 simRegion block -14 14 -3 3 -3 3
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region feRegion block -12 12 -3 3 -3 3
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# need to create atoms or lammps throws an error
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region mdRegion block -12 12 -3 3 -3 3
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boundary f p p
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create_box 1 mdRegion
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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 two_temperature Cu_ttm.mat
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timestep 0.002
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thermo 20
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create 12 1 1 feRegion f p p
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# fix a temperature
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fix_modify AtC initial temperature all 20.0
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#fix_modify AtC initial electron_temperature all 30.0
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fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
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# relaxation
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thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4]
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fix_modify AtC output no_atomsFE 10 text
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#fix_modify AtC extrinsic electron_integration subcycle 100
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fix_modify AtC extrinsic electron_integration implicit
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run 400
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# heating
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fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF
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fix_modify AtC fix electron_temperature lbc 20.
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fix_modify AtC fix electron_temperature rbc 20.
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#fix_modify AtC extrinsic exchange off
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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 extrinsic electron_integration lockstep
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#fix_modify AtC source electron_temperature all 1000.0
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fix_modify AtC source electron_temperature all 0.521981
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run 400
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# relaxation
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fix_modify AtC remove_source electron_temperature all
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run 400
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