in.3Dcrack

# 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