# 3d metal shear simulation

units		metal
boundary	p p p 

read_data       FCC_163_20.in
#atom_style	atomic
#lattice		fcc 3.5242
#lattice         fcc 3.5242 orient x 1 0 1 orient y 0 1 0 orient z -1 0 1  &
#                origin 0.9 0.9 0.9

#region		box block 0 1 0 1 0 1
#create_box	1 box

#lattice		fcc 3.5242 orient x 1 0 1 orient y 0 1 0 orient z -1 0 1  &
#		origin 0 0.5 0 
#create_atoms	1

pair_style	eam
pair_coeff	* * niu3.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		upper atom 2

group           corner id 1737 1738 1744 1752 1753 1761 1762 1778 1779 1780 1781 1789 1790 1811 1812 1819 1820 1821 1822 1829 1830

# void

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

# temp controllers

compute		new3d all temp
#compute		new2d mobile temp/partial 0 1 1
#compute         new4d mobile stress/atom 

# equilibrate

velocity	all create 0.0 10291 temp new3d
fix		1 all nvt 300.0 300.0 0.1
fix             2 corner setforce 0.0 0.0 0.0

#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
dump            1 all xyz 1000 pos.xyz

timestep	0.01 
minimize        1.0e-10 10000 10000
min_style       cg
#run		10000
# 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 custom 10 dump.stress sxx syy szz sxy sxz syz
#dump            1 all xtc 10 pos.xtc 1000
#thermo		1
#thermo_modify	temp new2d

#reset_timestep	0
#run		3000