in.eam_unistrain_qcylinder
666de878addclammm-master

in.eam_unistrain_qcylinder
View Options

			# This test calculates several Hardy fields for a system subjected to
			# unaxial strain using the "quartic_cylinder" Hardy localization function.
			units metal
			atom_style atomic
			# create domain
			lattice fcc 3.615 origin 0.25 0.25 0.25
			region simRegion block -18 18 -3 3 -3 3
			region feRegion block -18 18 -3 3 -3 3
			boundary f p p
			create_box 1 simRegion
			# create atoms
			region mdRegion block -17 17 -3 3 -3 3
			create_atoms 1 region mdRegion
			mass 1 63.550
			# specify interal atoms
			region mdInternal block -16 16 -3 3 -3 3
			group internal region mdInternal
			# specify inter-atomic potential
			pair_style eam
			pair_coeff * * ../../../../potentials/Cu_u3.eam
			# specify neighbor/re-neighboring parameters
			neighbor 0.3 bin
			neigh_modify every 10 delay 0 check no
			# setup thermal output
			thermo 10
			thermo_style custom step pe ke press lx ly lz
			# ID group atc PhysicsType ParameterFile
			fix AtC internal atc hardy
			fix_modify AtC kernel quartic_cylinder 9.0375
			# fix_modify AtC atom_element_map eulerian 1
			fix_modify AtC fields none
			fix_modify AtC fields add mass_density displacement stress internal_energy
			fix_modify AtC gradients add displacement
			# fix_modify AtC on_the_fly kernel on
			# fix_modify AtC on_the_fly bond on
			# ID part keywords nx ny nz region
			fix_modify AtC mesh create 9 1 1 feRegion f p p
			# equilibrate MD field
			timestep 0.001
			reset_timestep 0
			run 1
			displace_atoms all ramp x -0.6507 0.6507 x -65.07 65.07
			fix_modify AtC output eam_unistrain_qcylinderFE 1 text
			run 1