master

in.shear
View Options

			# 3d metal shear simulation

			units metal
			boundary s s p

			atom_style atomic
			lattice fcc 3.52
			region box block 0 16.0 0 10.0 0 2.828427
			create_box 3 box

			lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 &
			origin 0.5 0 0
			create_atoms 1 box

			pair_style eam
			pair_coeff * * Ni_u3.eam

			neighbor 0.3 bin
			neigh_modify delay 5

			region lower block INF INF INF 0.9 INF INF
			region upper block INF INF 6.1 INF INF INF
			group lower region lower
			group upper region upper
			group boundary union lower upper
			group mobile subtract all boundary

			set group lower type 2
			set group upper type 3

			# void

			#region void cylinder z 8 5 2.5 INF INF
			#delete_atoms region void

			# temp controllers

			compute new3d mobile temp
			compute new2d mobile temp/partial 0 1 1

			# equilibrate

			velocity mobile create 300.0 5812775 temp new3d
			fix 1 all nve
			fix 2 boundary setforce 0.0 0.0 0.0

			fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
			fix_modify 3 temp new3d

			thermo 25
			thermo_modify temp new3d

			timestep 0.001
			run 100

			# shear

			velocity upper set 1.0 0 0
			velocity mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

			unfix 3
			fix 3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
			fix_modify 3 temp new2d

			dump 1 all atom 100 dump.shear
			thermo 100
			thermo_modify temp new2d

			reset_timestep 0
			run 3000