in.eam_volume_stretch
666de878addclammps-icms

in.eam_volume_stretch
View Options

			# This test calculates Hardy fields for a system subjected
			# to a volumetric stretch.
			echo both
			units metal
			atom_style atomic
			# create domain
			lattice fcc 3.615 origin 0.25 0.25 0.25
			region simRegion block -3 3 -3 3 -3 3
			region feRegion block -3 3 -3 3 -3 3
			region mdRegion block -3 3 -3 3 -3 3
			region mdInternal block -3 3 -3 3 -3 3
			boundary p p p
			create_box 1 simRegion
			# create atoms
			create_atoms 1 region mdRegion
			mass 1 63.550
			# specify interal atoms
			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
			# time integrator
			# fix NVE all nve
			# ID group atc PhysicsType ParameterFile
			fix AtC internal atc field
			fix_modify AtC fields none
			fix_modify AtC fields add mass_density
			fix_modify AtC fields add internal_energy
			fix_modify AtC fields add stress
			# ID part keywords nx ny nz region
			fix_modify AtC mesh create 2 2 2 feRegion p p p
			log eam_volume_stretch.log
			# equilibrate MD field
			timestep 0.0 # 0.001
			reset_timestep 0
			run 1
			# stretch system
			change_box all x scale 1.001 y scale 1.001 z scale 1.001 remap
			fix_modify AtC output eam_volume_stretchFE 1 text tensor_components
			run 1