79 lines
1.7 KiB
Plaintext
79 lines
1.7 KiB
Plaintext
# 3d Lennard-Jones melt
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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 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 3.0 87287
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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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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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dump id all atom 50 dump.melt
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dump xyz all xyz 50 dump.xyz
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dump ele all xyz 50 dump-ele.xyz
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dump_modify ele element H
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dump dcd all dcd 10 dump.dcd
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dump vel all custom 50 dump.vels id type xu yu zu vx vy vz
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thermo 50
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run 250
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# reset status and start over
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clear
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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 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 3.0 87287
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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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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 1
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run 0
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read_dump dump.xyz 1 x y z box no format xyz
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run 0 pre yes post no
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read_dump dump.melt 50 x y z box yes format native
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run 0 pre yes post no
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rerun dump.xyz dump x y z box no format xyz
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rerun dump.melt dump x y z box yes format native
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read_dump dump.xyz 1 x y z box no format molfile xyz "."
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run 0 pre yes post no
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read_dump dump.melt 1 x y z box yes format molfile lammpstrj
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run 0 pre yes post no
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rerun dump.xyz dump x y z box no format molfile xyz
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rerun dump.dcd dump x y z box no format molfile dcd
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read_dump dump-ele.xyz 1 x y z box no format xyz
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run 0 pre yes post no
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rerun dump-ele.xyz dump x y z box no format molfile xyz
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rerun dump.dcd dump x y z box yes format molfile dcd
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rerun dump.vels dump x y z vx vy vz box yes format native
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rerun dump.vels dump x y z vx vy vz box yes format molfile lammpstrj
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