33 lines
666 B
Plaintext
33 lines
666 B
Plaintext
# 3d Lennard-Jones melt with GPU package acceleration
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# enable GPU package from within the input:
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package gpu 0
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suffix gpu
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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 5 delay 10 check yes
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thermo_style custom step pe ke spcpu
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fix 1 all nve
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# IMD setup.
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fix comm all imd 5678 unwrap off fscale 20.0 trate 20 nowait on
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thermo 500
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run 5000000
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