in.eam_kernel_convergence
6297a32d9b46lammm-devel

in.eam_kernel_convergence
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			# This test examines the convergence of the Hardy localization (kernel) function
			# with respect to its range for the calculation of stress.
			echo both
			log eam_kernel_convergence.log
			units metal
			dimension 3
			boundary p p p
			atom_style atomic
			# create system
			variable a equal 4.08
			lattice fcc $a
			region SYSTEM block -6 6 -6 6 -6 6
			create_box 1 SYSTEM
			create_atoms 1 region SYSTEM
			mass 1 196.97
			group internal region SYSTEM
			# n-th shell at sqrt(n/2) * a for FCC
			# distances 1:2.9 2:4.1 3:5.1 4:5.8 5:6.5
			# counts 1:12:12 2:6:18 3:24:42 4:12:54 5:24:78
			pair_style eam
			pair_coeff * * ../../../../potentials/Au_u3.eam
			# specify neighbor/re-neighboring parameters
			neighbor 0.3 bin
			neigh_modify delay 1000000
			thermo 10
			thermo_style custom step ke pe pxx pyy pzz pxy
			timestep 0.0
			reset_timestep 0
			velocity all set 0.0 0.0 0.0 sum no units box
			fix ATC internal atc hardy
			fix_modify ATC mesh create 1 1 1 SYSTEM p p p
			fix_modify ATC fields none
			fix_modify ATC fields add mass_density stress number_density
			##fix_modify ATC set reference_potential_energy
			fix_modify ATC output eam_kernel_convergenceFE 1 text tensor_components
			##fix_modify ATC on_the_fly kernel on ## NOTE HACK REJ 8Jan13 temporary
			##fix_modify ATC on_the_fly bond on

			# relative to a
			variable d equal 0.1
			variable n equal 60
			variable i loop $n
			label loop_i
			variable R equal $i*$d
			variable Ra equal $R*$a
			fix_modify ATC kernel quartic_sphere ${Ra}
			# initial (1)
			run 1
			# increment (2)
			next i
			jump in.eam_kernel_convergence loop_i