forked from lijiext/lammps
64 lines
1.0 KiB
Plaintext
64 lines
1.0 KiB
Plaintext
# 3d Lennard-Jones hybrid
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units lj
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atom_style atomic
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lattice fcc 0.8442
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region box block 0 10 0 10 0 10
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create_box 2 box
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create_atoms 1 box
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mass * 1.0
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region half block -0.1 4.9 0 10 0 10
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set region half type 2
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velocity all create 3.0 87287
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pair_style hybrid lj/cut 2.5 python 2.5
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pair_coeff * * python py_pot.LJCutMelt lj NULL
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pair_coeff * 2 lj/cut 1.0 1.0
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nve
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thermo 50
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run 250
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write_data hybrid.data
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write_restart hybrid.restart
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clear
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read_restart hybrid.restart
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pair_style hybrid lj/cut 2.5 python 2.5
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pair_coeff * * python py_pot.LJCutMelt lj NULL
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pair_coeff * 2 lj/cut 1.0 1.0
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fix 1 all nve
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thermo 50
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run 250
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clear
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units lj
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atom_style atomic
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read_data hybrid.data
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pair_style hybrid lj/cut 2.5 python 2.5
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pair_coeff * * python py_pot.LJCutMelt lj NULL
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pair_coeff * 2 lj/cut 1.0 1.0
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neighbor 0.3 bin
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neigh_modify every 20 delay 0 check no
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fix 1 all nve
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thermo 50
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run 250
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shell rm hybrid.data hybrid.restart
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