in.gaussianIC2d_tet
1ca6fb0f8160lammm-master-deprecated

in.gaussianIC2d_tet
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			echo both
			units real
			atom_style atomic

			variable L equal 12
			variable l2 equal 6
			variable l equal 4
			variable w equal 2

			lattice fcc 5.405 origin 0.25 0.25 0.25
			region mdInternal block -$l $l -$l $l -$w $w

			boundary f f f # p
			pair_style lj/cut 13.5
			read_data temp.init
			fix ZWALLS all wall/reflect zlo EDGE zhi EDGE
			mass 1 39.95
			pair_coeff 1 1 .238 3.405 13.5
			group internal region mdInternal

			fix AtC internal atc two_temperature Ar_ttm.mat
			fix_modify AtC mesh read gaussianIC2d_tet.mesh
			#fix_modify AtC mesh read gaussianIC2d_tet.exo
			fix_modify AtC mesh write parsed_gaussianIC2d_tet.mesh
			fix_modify AtC mesh output parsed_gaussianIC2d_tetMESH
			fix_modify AtC output gaussianIC2d_tetFE 10 full_text

			fix_modify AtC initial temperature all 20.0
			# NOTE this is only gaussian in x
			fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20
			fix_modify AtC fix temperature 11 20.0
			fix_modify AtC fix temperature 12 20.0
			fix_modify AtC control thermal flux
			fix_modify AtC extrinsic exchange on
			fix_modify AtC extrinsic electron_integration explicit 10

			thermo_style custom step temp pe f_AtC[2] f_AtC[4]
			timestep 1.0
			thermo 10
			run 100