46 lines
889 B
Plaintext
46 lines
889 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 charge
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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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region half block 0 ${xx} 0 ${yy} 0 4.5
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create_box 2 box
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create_atoms 1 box
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group ga region box
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group gp region half
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group gn subtract ga gp
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set group gp charge 0.5
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set group gn charge -0.5
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set group gn type 2
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mass 1 1.0
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mass 2 1.1
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velocity all create 1.44 87287 loop geom
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pair_style lj/class2/coul/long/gpu 2.5 5.0
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pair_coeff 1 1 1.0 1.0
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pair_coeff 1 2 0.95 0.9
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pair_coeff 2 2 0.8 0.85
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kspace_style pppm 1e-4
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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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thermo_style custom step temp evdwl ecoul epair etotal press
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run 400
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