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# 3D Silicon crack simulation using Stillinger-Weber
variable name string ex_crack_Si_long
dimension 3
boundary s s p
units metal
atom_style atomic
neighbor 0.3 bin
neigh_modify delay 5
# create geometry
lattice diamond 5.43
region box block 0 35 0 35 -15 15 units lattice
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
pair_style sw
pair_coeff * * Si.sw Si Si Si Si Si
# define groups
fix 1 all nve
run 0
variable topbound equal yhi-2
variable botbound equal ylo+2
region 1 block INF INF INF ${botbound} INF INF units box
group lower region 1
region 2 block INF INF ${topbound} INF INF INF units box
group upper region 2
group boundary union lower upper
group mobile subtract all boundary
variable quarter equal xhi/6
variable half equal xhi/2
region leftupper block INF ${quarter} ${half} INF INF INF units box
region leftlower block INF ${quarter} INF ${half} INF INF units box
group leftupper region leftupper
group leftlower region leftlower
set group leftupper type 2
set group leftlower type 3
set group lower type 4
set group upper type 5
# initial velocities
compute new mobile temp
velocity mobile create 5 887723 temp new
velocity upper set 0.0 0.25 0.0
compute stress all stress/atom NULL
# fixes
fix 2 boundary setforce NULL 0.0 NULL
dump 1 all custom 50 dump.${name}.* id type x y z vx vy vz c_stress[1] c_stress[2] c_stress[3]
# run
timestep 0.001
thermo 200
thermo_modify temp new
neigh_modify exclude type 2 3
run 20000
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