in.read_xref
31b31f0a6ae6lammm-master-deprecated

in.read_xref
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			# This is a test for reading an atomic reference configuration
			echo both
			units real
			atom_style atomic
			variable lattice_constant equal 5.256227487
			variable c equal 4
			variable L equal (${lattice_constant}*$c)
			# create system
			lattice fcc ${lattice_constant}
			region box block 0 $c 0 $c 0 $c
			boundary p p p
			# the stretched configuration of the atoms
			read_data read_xref_1.init
			mass 1 39.95
			pair_style lj/cut 13.5
			pair_coeff 1 1 0.238 3.405
			# define region
			neighbor 1.0 bin
			neigh_modify delay 1000000
			thermo 1
			thermo_style custom step vol etotal
			timestep 0
			fix ATC all atc field Ar_CauchyBorn.mat
			# the original configuration of the atoms
			fix_modify ATC reset_atomic_reference_positions read_xref_0.data
			# "box" is the original box
			fix_modify ATC mesh create 1 1 1 box f f f
			fix_modify ATC fields none
			fix_modify ATC fields add mass_density
			fix_modify ATC output read_xrefFE 1 text
			fix_modify ATC output index step
			variable u1 atom x-f_ATC[1]
			variable u2 atom y-f_ATC[2]
			variable u3 atom z-f_ATC[3]
			variable rho atom mass*f_ATC[4]
			dump CONFIG all custom 1 read_xref.dmp id type x y z v_u1 v_u2 v_u3 v_rho
			run 1