666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
95 lines
2.6 KiB
Plaintext
95 lines
2.6 KiB
Plaintext
#AtC Two temperature Coupling
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# DESCRIPTION:
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# full overlap of MD and FE regions w/ free ends & lateral periodic bcs
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# initial gaussian electron temperature profile and uniform phonon temperature
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# results in fast exchange followed by slower diffusion and finally relaxation
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# to equilibrium
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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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# 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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# to create restart :
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# write_restart temp.bin
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# then : restart2data temp.bin temp.init
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#if {restart}
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boundary f p p
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pair_style lj/cut 13.5
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read_data temp.init
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#endif
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lattice fcc 5.405 origin 0.25 0.25 0.25
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region feRegion block -10 10 -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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# create atoms, NOTE commented out for restart
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#if !{restart}
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#boundary f p p
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#create_box 1 mdRegion
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#create_atoms 1 region mdRegion
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#mass 1 39.95
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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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#endif
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# specify interal/ghost atoms
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group internal region mdInternal
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# do not define ghosts if outside fe region
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#group ghost subtract all internal
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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 10 1 1 feRegion f 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 initial temperature all 20.0
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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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fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
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# turn on thermostat
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fix_modify AtC extrinsic exchange off
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fix_modify AtC control thermal rescale 10
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# equilibrate MD field
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timestep 5.0
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#timestep 0.1
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thermo 10
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#if !{restart}
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#run 1000
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#endif
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# write restart file (for atoms)
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#if !{restart}
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#write_restart gaussianT0.dat
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#endif
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#output
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fix_modify AtC output gaussianIC_ttmFE 10 text
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# change thermostat
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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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fix_modify AtC extrinsic exchange on
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fix_modify AtC extrinsic electron_integration explicit 10
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# run with FE
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thermo_style custom step temp pe f_AtC[2] f_AtC[4]
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reset_timestep 0
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run 400
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