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lammps/examples/USER/atc/two_temperature/in.gaussianIC_ttm
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#AtC Two temperature Coupling
# DESCRIPTION:
# full overlap of MD and FE regions w/ free ends & lateral periodic bcs
# initial gaussian electron temperature profile and uniform phonon temperature
# results in fast exchange followed by slower diffusion and finally relaxation
# to equilibrium
#
echo both
units real
atom_style atomic
# create domain
#lattice type reduced density rho* = 4*(sigma/a)^3,
# where N = 4 for fcc,
# s = 3.405 A (Wagner)
# a = 5.25 A (Ashcroft & Mermin, p. 70)
# to create restart :
# write_restart temp.bin
# then : restart2data temp.bin temp.init
#if {restart}
boundary f p p
pair_style lj/cut 13.5
read_data temp.init
#endif
lattice fcc 5.405 origin 0.25 0.25 0.25
region feRegion block -10 10 -3 3 -3 3
region mdRegion block -12 12 -3 3 -3 3
region mdInternal block -10 10 -3 3 -3 3
# create atoms, NOTE commented out for restart
#if !{restart}
#boundary f p p
#create_box 1 mdRegion
#create_atoms 1 region mdRegion
#mass 1 39.95
#pair_style lj/cut 13.5
#pair_coeff 1 1 .238 3.405 13.5
#velocity internal create 40 87287 mom yes loop geom
#endif
# specify interal/ghost atoms
group internal region mdInternal
# do not define ghosts if outside fe region
#group ghost subtract all internal
neighbor 5. bin
neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc two_temperature Ar_ttm.mat
# ID part keywords nx ny nz region
fix_modify AtC mesh create 10 1 1 feRegion f p p
# fix a temperature
fix_modify AtC fix temperature all 20.0
fix_modify AtC initial temperature all 20.0
fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
# turn on thermostat
fix_modify AtC extrinsic exchange off
fix_modify AtC control thermal rescale 10
# equilibrate MD field
timestep 5.0
#timestep 0.1
thermo 10
#if !{restart}
#run 1000
#endif
# write restart file (for atoms)
#if !{restart}
#write_restart gaussianT0.dat
#endif
#output
fix_modify AtC output gaussianIC_ttmFE 10 text
# change thermostat
fix_modify AtC unfix temperature all
fix_modify AtC unfix electron_temperature all
fix_modify AtC control thermal flux
fix_modify AtC extrinsic exchange on
fix_modify AtC extrinsic electron_integration explicit 10
# run with FE
thermo_style custom step temp pe f_AtC[2] f_AtC[4]
reset_timestep 0
run 400
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