in.meam-spline
e6ac7757a374efficient_neuronet

in.meam-spline
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			# 3d metal shear simulation

			units metal
			boundary s s p

			atom_style atomic
			lattice fcc 4.14
			region box block 0 16.0 0 20.0 0 28.28427
			create_box 3 box
			region lower block INF INF INF 1.0 INF INF
			region upper block INF INF 19.0 INF INF INF

			lattice fcc 4.14 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 meam/spline
			pair_coeff * * Ti.meam.spline Ti Ti Ti

			neighbor 0.5 bin
			neigh_modify delay 5

			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

			mass 1 47.867
			mass 2 47.867
			mass 3 47.867

			# 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 10
			thermo_modify temp new3d

			timestep 0.001
			run 100