mirror of https://github.com/lammps/lammps.git
84 lines
1.7 KiB
Plaintext
84 lines
1.7 KiB
Plaintext
# 2d Lennard-Jones melt and subsequent energy minimization,
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# followed by box relaxation to a target stress state
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#
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units lj
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dimension 2
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atom_style atomic
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lattice sq2 0.8442
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region box block 0 20 0 20 -0.1 0.1
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create_box 1 box
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create_atoms 1 box
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mass 1 1.0
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velocity all create 5.0 87287 loop geom
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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pair_modify shift yes
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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fix 2 all enforce2d
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#dump 1 all atom 500 dump.min
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#dump 2 all image 500 image.*.jpg type type &
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# zoom 1.6 adiam 1.5
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#dump_modify 2 pad 4
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#dump 3 all movie 500 movie.mpg type type &
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# zoom 1.6 adiam 1.5
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#dump_modify 3 pad 4
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thermo 100
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run 1000
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# perform the box relaxation by progressively
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# adding more degrees of freedom, for smoother
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# convergence
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neigh_modify delay 0 every 1 check yes
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velocity all create 0.0 1
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thermo 50
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# atoms only
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minimize 1.0e-6 0.001 1000 10000
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# isotropic volume relaxation to hydrostatic target
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fix 3 all box/relax iso 1.5 vmax 1.0e-3
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variable emin equal pe+f_3/atoms
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thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
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# anisotropic volume relaxation to hydrostatic target
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minimize 0.0 10.0e0 10000 100000
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fix 3 all box/relax aniso 1.5 vmax 1.0e-3
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minimize 0.0 10.0 10000 100000
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# anisotropic volume relaxation to non-hydrostatic target
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fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
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minimize 0.0 10.0 10000 100000
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minimize 0.0 1.0 10000 100000
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minimize 0.0 1.0e-2 10000 100000
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# Final refinement uses nreset to eliminate stress offset
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fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
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minimize 0.0 1.0e-4 10000 100000
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