a04f267b54
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
88 lines
2.4 KiB
Plaintext
88 lines
2.4 KiB
Plaintext
# needs description
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#AtC Two temperature Coupling
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# DESCRIPTION:
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# delete elements from the mesh
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# heating and then relaxation
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echo both
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units metal
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variable INF equal 1000
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variable T equal 20
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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 FE block -8 8 -6 6 0 3
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region MD block -7 7 -6 0 0 3
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region FREE block -4 4 -6 0 0 3
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boundary f f p
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# create atoms
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#create_box 1 FE
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#create_atoms 1 region MD
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#group internal region FREE
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#mass 1 39.95
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#read_data cutout.data
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#pair_coeff * * .238 3.405 13.5
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#velocity internal create 40 87287 mom yes loop geom
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#fix NVE internal nve
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#thermo 100
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#dump CONFIG all atom 100 cutout.dump
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##run 1000
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#unfix NVE
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#write_restart cutout.rst
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pair_style lj/cut 13.5
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read_data cutout.init
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group internal region FREE
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group ghost subtract all internal
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timestep 0.002
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thermo 20
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# allow initial state to relax
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fix NVT internal nvt temp $T $T 10 drag 0.2
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fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0
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run 200
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unfix RESCALE
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run 800
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unfix NVT
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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 mesh create 8 6 1 FE f f p
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fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF
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fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF
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fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF
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fix_modify AtC mesh delete_elements gap
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fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF
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fix_modify AtC control thermal flux faceset bndy
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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 temperature gap 0.0
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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 cutoutFE 10 text
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fix_modify AtC extrinsic electron_integration implicit
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# heating
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fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc 8 8 -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 source electron_temperature wire 0.001
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run 200
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# relaxation
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fix_modify AtC remove_source electron_temperature wire
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run 200
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