# 2d LJ crack simulation

dimension	2
boundary	s s p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		hex 0.93
region		box block 0 100 0 40 -0.25 0.25
create_box	5 box
create_atoms	1

mass		1 1.0
mass		2 1.0
mass		3 1.0
mass		4 1.0
mass		5 1.0

# LJ potentials

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5
pair_coeff	2 2 1.0 1.0 2.5
pair_coeff	3 3 1.0 1.0 2.5
pair_coeff	4 4 1.0 1.0 2.5
pair_coeff	5 5 1.0 1.0 2.5

# define groups

region	        1 block INF INF INF 1.25 INF INF
group		lower region 1
region		2 block INF INF 38.75 INF INF INF
group		upper region 2
group		boundary join lower upper
group		mobile subtract all boundary

region		leftupper block INF 20 20 INF INF INF
region		leftlower block INF 20 INF 20 INF INF
group		leftupper region leftupper
group		leftlower region leftlower

set_type	leftupper 2
set_type	leftlower 3
set_type	lower 4
set_type	upper 5

# initial velocities

temperature	new mobile full
velocity	mobile create 0.01 887723 temp new
velocity	upper set 0.0 0.02 0.0
velocity	mobile ramp vy 0.0 0.02 y 1.25 38.75 sum yes

# fixes

fix		1 all nve
fix		2 boundary setforce NULL 0.0 0.0

# run

timestep	0.003
thermo		1000
thermo_modify	temp new

neigh_modify	exclude type 2 3
dump		1 all atom 250 dump.crack
run		50000