# 3d metal  grain boundary simulation

units		metal
boundary   p p p
neighbor	1.0 bin
neigh_modify    every 1 delay 0 check yes
atom_style	atomic


read_data	tilt.txt

pair_style	eam
pair_coeff	*  * cuu3.eam

mass *  63.55

delete_atoms  overlap 0.5 2 3
delete_atoms  overlap 0.5 2 4
delete_atoms  overlap 0.5 1 3
delete_atoms  overlap 0.5 1 4
delete_atoms  overlap 0.5 1 1
delete_atoms  overlap 0.5 2 2
delete_atoms  overlap 0.5 3 3
delete_atoms  overlap 0.5 4 4
delete_atoms  overlap 0.5 1 2
delete_atoms  overlap 0.5 3 4


compute		new3d all  temp

#setup run
velocity	all create 300 376890


fix		1 all nve
fix		2 all temp/rescale 50 300.0 300.0 10.0 1.0

timestep	0.001
thermo		20
dump mydump all atom 20 dump.GB
run		2000