in.cb_unistrain
31b31f0a6ae6lammm-devel

in.cb_unistrain
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			# This test compares Hardy and Cauchy-Born metrics of energy density and stress
			# for an Ar system subjected to uniaxial strain deformation.
			echo both
			units real
			atom_style atomic
			# create domain
			lattice fcc 5.256227487 origin 0.25 0.25 0.25
			region BOX block -8 8 -2 2 -2 2
			boundary f p p
			create_box 1 BOX
			# create atoms
			region MD block -7 7 -2 2 -2 2
			create_atoms 1 region MD
			mass 1 39.95
			# specify interal/ghost atoms
			region FREE block -6 6 -2 2 -2 2
			group internal region FREE
			# specify inter-atomic potential
			pair_style lj/cut 13.5
			pair_coeff 1 1 0.238 3.405
			# 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 field Ar_CauchyBorn.mat
			fix_modify AtC mesh create 8 1 1 BOX f p p
			fix_modify AtC fields none
			fix_modify AtC fields add displacement
			fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
			fix_modify AtC gradients add displacement
			fix_modify AtC fields add elastic_deformation_gradient
			timestep 0.0
			fix_modify AtC output cb_unistrainFE 1 text tensor_components binary
			log cb_unistrain.log
			variable step equal 0
			thermo_style custom step v_step pe ke press lx ly lz
			run 1
			variable step equal ${step}+1
			displace_atoms all ramp x -0.1 0.1 x -100 100
			run 1
			variable step equal ${step}+1
			displace_atoms all ramp x -0.1 0.1 x -100 100
			run 1