a04f267b54
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
67 lines
1.7 KiB
Plaintext
67 lines
1.7 KiB
Plaintext
#AtC Two temperature Coupling
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# DESCRIPTION:
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# full overlap of MD and FE regions with full periodic boundary conditions.
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# initial electron and phonon temperatures are different and then allowed to
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# relax.
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#
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units real
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atom_style atomic
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boundary p p p
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# create domain
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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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lattice fcc 5.405 origin 0.25 0.25 0.25
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pair_style lj/cut 13.5
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read_data uniform_exchange.init
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region simRegion block -12 12 -3 3 -3 3
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region feRegion block -12 12 -3 3 -3 3
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# create atoms
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region mdRegion block -12 12 -3 3 -3 3
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# specify interal/ghost atoms
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region mdInternal block -12 12 -3 3 -3 3
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group internal region mdInternal
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neighbor 5. bin
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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 mesh create 4 1 1 feRegion p p p
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# fix a temperature
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fix_modify AtC fix temperature all 20.0
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fix_modify AtC fix electron_temperature all 30.0
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timestep 5.0
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# output
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thermo_style custom step pe temp f_AtC[2] f_AtC[4]
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thermo 10
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# equilibrate MD field
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fix_modify AtC control thermal rescale 13
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run 500
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# relax
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fix_modify AtC output uniform_exchangeFE 100 text
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fix_modify AtC filter type exponential
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fix_modify AtC filter scale 5.0e2
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fix_modify AtC filter on
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fix_modify AtC unfix temperature all
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fix_modify AtC unfix electron_temperature all
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fix_modify AtC control thermal flux
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# run with FE
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run 5000
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