30 lines
664 B
Modula-2
30 lines
664 B
Modula-2
units real
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# distribute electrode atoms among all processors:
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if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2"
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atom_style full
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pair_style lj/cut/coul/long 15
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bond_style harmonic
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angle_style harmonic
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kspace_style pppm/electrode 1e-7
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read_data "data.au-aq"
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group bot type 6
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group top type 7
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group SPC type 1 2 3
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group electrolyte type 1 2 3 4 5
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fix nvt electrolyte nvt temp 298.0 298.0 241
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fix shake SPC shake 1e-4 20 0 b 1 2 a 1
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variable q atom q
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variable qz atom q*(z-lz/2)
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compute qtop top reduce sum v_q
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compute qbot bot reduce sum v_q
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compute qztop top reduce sum v_qz
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compute qzbot bot reduce sum v_qz
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compute ctemp electrolyte temp
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