forked from lijiext/lammps
68 lines
1.2 KiB
Plaintext
68 lines
1.2 KiB
Plaintext
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# 2d LJ crack simulation
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dimension 2
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boundary s s p
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atom_style atomic
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neighbor 0.3 bin
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neigh_modify delay 5
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# create geometry
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lattice hex 0.93
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region box block 0 100 0 40 -0.25 0.25
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create_box 5 box
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create_atoms 1
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mass 1 1.0
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mass 2 1.0
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mass 3 1.0
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mass 4 1.0
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mass 5 1.0
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# LJ potentials
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pair_style lj/cut 2.5
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pair_coeff * * 1.0 1.0 2.5
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# define groups
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region 1 block INF INF INF 1.25 INF INF
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group lower region 1
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region 2 block INF INF 38.75 INF INF INF
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group upper region 2
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group boundary union lower upper
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group mobile subtract all boundary
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region leftupper block INF 20 20 INF INF INF
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region leftlower block INF 20 INF 20 INF INF
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group leftupper region leftupper
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group leftlower region leftlower
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set leftupper atom 2
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set leftlower atom 3
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set lower atom 4
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set upper atom 5
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# initial velocities
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temperature new mobile full
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velocity mobile create 0.01 887723 temp new
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velocity upper set 0.0 0.02 0.0
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velocity mobile ramp vy 0.0 0.02 y 1.25 38.75 sum yes
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# fixes
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fix 1 all nve
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fix 2 boundary setforce NULL 0.0 0.0
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# run
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timestep 0.003
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thermo 1000
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thermo_modify temp new
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neigh_modify exclude type 2 3
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dump 1 all atom 250 dump.crack
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run 50000
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