in.kernel2d_hex
1ca6fb0f8160lammps-icms

in.kernel2d_hex
View Options

			echo both
			units real
			atom_style atomic

			# correct mass density = 1.0120
			# NOTE the mesh is not currently periodic, so the density estimate is off by a factor of 2

			variable L equal 6
			variable w equal 2

			lattice fcc 5.405 origin 0.25 0.25 0.25
			region BOX block -$L $L -$L $L -$w $w

			boundary f f p
			create_box 1 BOX
			create_atoms 1 region BOX
			mass 1 39.95
			pair_style lj/cut 13.5
			pair_coeff 1 1 .238 3.405 13.5
			group internal region BOX

			fix AtC internal atc hardy
			fix_modify AtC kernel quartic_cylinder 5.0
			fix_modify AtC mesh read gaussianIC2d_hex.mesh
			fix_modify AtC fields add mass_density
			fix_modify AtC output kernel2d_hexFE 1 full_text binary
			#dump CONFIG all custom 1 kernel2d_hexMD.dmp id type x y z

			thermo_style custom step cpu temp
			timestep 0.0
			thermo 1
			run 2