in.cb_volumetric
31b31f0a6ae6efficient_neuronet

in.cb_volumetric
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			# This test compares Hardy and Cauchy-Born metrics of energy density and stress
			# for an Ar system subjected to volumetric stretching.
			echo both
			units real
			atom_style atomic
			variable lattice_constant equal 5.256227487
			variable c equal 6
			variable L equal $c*${lattice_constant}
			#variable d equal 0.01
			variable d equal 0.005
			variable s equal 1.005
			variable V0 equal ($c*${lattice_constant})^3
			# create system
			lattice fcc ${lattice_constant} origin 0.25 0.25 0.25
			region box block 0 $c 0 $c 0 $c
			boundary p p p
			create_box 1 box
			create_atoms 1 box
			mass 1 39.95
			group all region box
			pair_style lj/cut 13.5
			pair_coeff 1 1 0.238 3.405
			# ID group atc PhysicsType ParameterFile
			fix AtC all atc field Ar_CauchyBorn.mat
			fix_modify AtC mesh create $c $c $c box p 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 set reference_potential_energy 0.
			fix_modify AtC output cb_volumetricFE 1 full_text tensor_components
			log cb_volumetric.log
			thermo 100
			variable gamma equal 0.0
			variable step equal 0
			thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe
			timestep 0.0
			min_modify line quadratic
			timestep 0.0
			variable i loop 4
			label loop_i
			print ">>> step $i"
			minimize 1.e-20 1.e-20 1000 1000
			run 1
			variable step equal ${step}+1
			change_box all x scale $s y scale $s z scale $s remap
			variable gamma equal lx/$L-1.0
			next i
			jump in.cb_volumetric loop_i