infile crack GPU

# 2d LJ crack simulation

#suffix		cuda
#package 	cuda gpu/node special 1 1
suffix 		gpu
package 	gpu force/neigh 1 1 1.0
newton 		off

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 box

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	* * 1.0 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 union 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		group leftupper type 2
set		group leftlower type 3
set		group lower type 4
set		group upper type 5

# initial velocities

compute	  	new mobile temp
velocity	mobile create 0.01 887723 temp new
velocity	upper set 0.0 0.3 0.0
velocity	mobile ramp vy 0.0 0.3 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		200
thermo_modify	temp new

neigh_modify	exclude type 2 3
dump		1 all atom 500 dump.crack
run		5000