# 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 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 #dump 2 all image 250 image.*.jpg type type & # zoom 1.6 adiam 1.5 #dump_modify 2 pad 4 #dump 3 all movie 250 movie.mpg type type & # zoom 1.6 adiam 1.5 #dump_modify 3 pad 4 run 5000