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- # 2d LJ crack simulation
- suffix cuda
- package cuda gpu/node special 1 1
- 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
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