Homec4science
Diffusion lammps (master) Browse

lammps/examples/USER/atc/bar1d_two_temperature/in.uniform_exchange
666de878addcmaster

Last Change
Raw File

in.uniform_exchange
View Options

#AtC Two temperature Coupling
# DESCRIPTION:
# full overlap of MD and FE regions with full periodic boundary conditions.
# initial electron and phonon temperatures are different and then allowed to
# relax.
#
units real
atom_style atomic
boundary p p p
# 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)
lattice fcc 5.405 origin 0.25 0.25 0.25
pair_style lj/cut 13.5
read_data uniform_exchange_init.data
region simRegion block -12 12 -3 3 -3 3
region feRegion block -12 12 -3 3 -3 3
# create atoms
region mdRegion block -12 12 -3 3 -3 3
# specify interal/ghost atoms
region mdInternal block -12 12 -3 3 -3 3
group internal region mdInternal
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 fem create mesh 4 1 1 feRegion p p p
# fix a temperature
fix_modify AtC transfer fix temperature all 20.0
fix_modify AtC transfer fix electron_temperature all 30.0
timestep 5.0
# output
thermo_style custom step pe temp f_AtC[2] f_AtC[4]
thermo 10
# equilibrate MD field
fix_modify AtC transfer thermal control rescale 13
run 500
# relax
fix_modify AtC transfer output uniform_exchangeFE 100 text
fix_modify AtC transfer atomic_output uniform_exchangeMD 10000
fix_modify AtC transfer filter type exponential
fix_modify AtC transfer filter scale 5.0e2
fix_modify AtC transfer filter on
fix_modify AtC transfer unfix temperature all
fix_modify AtC transfer unfix electron_temperature all
fix_modify AtC transfer thermal control flux
# run with FE
run 5000
c4science · Help