in.uniform_exchange
1ca6fb0f8160lammm-master-deprecated

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

			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 mesh create 4 1 1 feRegion p p p

			# fix a temperature
			fix_modify AtC fix temperature all 20.0
			fix_modify AtC 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 control thermal rescale 13
			run 500

			# relax
			fix_modify AtC output uniform_exchangeFE 100 text
			fix_modify AtC filter type exponential
			fix_modify AtC filter scale 5.0e2
			fix_modify AtC filter on
			fix_modify AtC unfix temperature all
			fix_modify AtC unfix electron_temperature all
			fix_modify AtC control thermal flux

			# run with FE
			run 5000