2011-06-01 08:03:29 +08:00
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# GI-System
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units metal
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newton off
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2011-08-17 22:24:19 +08:00
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package gpu force/neigh 0 1 1
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2011-06-01 08:03:29 +08:00
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atom_style charge
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read_data data.phosphate
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replicate 3 3 3
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pair_style lj/cut/coul/long/gpu 15.0
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pair_coeff 1 1 0.0 0.29
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pair_coeff 1 2 0.0 0.29
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pair_coeff 1 3 0.000668 2.5738064
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pair_coeff 2 2 0.0 0.29
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pair_coeff 2 3 0.004251 1.91988674
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pair_coeff 3 3 0.012185 2.91706967
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2011-12-02 23:47:54 +08:00
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kspace_style pppm/gpu 1e-5
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2011-06-01 08:03:29 +08:00
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neighbor 2.0 bin
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thermo 100
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timestep 0.001
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fix 1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
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2012-01-10 09:39:21 +08:00
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run 200
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2011-06-01 08:03:29 +08:00
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unfix 1
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