41 lines
678 B
Plaintext
41 lines
678 B
Plaintext
package gpu force 0 0 1
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variable x index 1
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variable y index 1
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variable z index 1
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variable xx equal 10*$x
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variable yy equal 10*$y
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variable zz equal 10*$z
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units lj
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atom_style atomic
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newton off
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lattice fcc 0.8442
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region box block 0 ${xx} 0 ${yy} 0 ${zz}
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create_box 2 box
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create_atoms 1 box
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mass 1 1.0
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mass 2 1.0
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set type 1 type/fraction 2 0.5 190343
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velocity all create 1.44 87287 loop geom
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pair_style table/gpu linear 1000
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pair_coeff 1 1 lj126_table.txt LJ_126_1.0
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pair_coeff 1 2 lj126_table.txt LJ_126_1.0
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pair_coeff 2 2 lj126_table.txt LJ_126_2.0
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neighbor 0.3 bin
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neigh_modify delay 0 every 20 check no
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fix 1 all nve
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timestep 0.003
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thermo 100
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run 400
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