27 lines
686 B
Modula-2
27 lines
686 B
Modula-2
# set boundary in main script because ffield is periodic
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units real
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# distribute electrode atoms among all processors:
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if "$(extract_setting(world_size) % 2) == 0" then "processors * * 2"
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atom_style full
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pair_style lj/cut/coul/long 12
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read_data "data.au-elyt"
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group bot type 1
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group top type 2
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# get electrode charges
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variable q atom q
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compute qbot bot reduce sum v_q
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compute qtop top reduce sum v_q
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compute compute_pe all pe
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variable vpe equal c_compute_pe
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variable charge equal c_qtop
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compute press all pressure NULL virial
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variable p3 equal c_press[3]
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fix fxprint all print 1 "${vpe}, ${charge}, ${p3}" file "out.csv"
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dump dump_forces all custom 1 forces.lammpstrj id fx fy fz
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