in.eam_volume_stretch
f51ad982f602lammps-icms

in.eam_volume_stretch
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			#AtC Thermal Coupling
			echo both

			units metal
			atom_style atomic
			atom_modify sort 0 1

			# 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/ghost atoms
			group internal region mdInternal
			#group ghost subtract all internal

			# 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 hardy
			fix_modify AtC transfer fields none
			fix_modify AtC transfer fields add density
			fix_modify AtC transfer fields add energy
			fix_modify AtC transfer fields add stress
			fix_modify AtC neighbor_reset_frequency 100000

			# ID part keywords nx ny nz region
			fix_modify AtC fem create mesh 2 2 2 feRegion p p p

			log eam_volume_stretch.log

			# equilibrate MD field

			timestep 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 transfer output eam_volume_stretchFE 1 text tensor_components
			# fix_modify AtC transfer atomic_output eam_volume_stretchMD 1 text

			run 1