# 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 3.535534 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
