52 lines
1.3 KiB
Plaintext
52 lines
1.3 KiB
Plaintext
# Interface
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newton off
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units lj
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atom_style dielectric
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atom_modify map array
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dimension 3
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boundary f f f
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variable method index gmres # gmres = BEM/GMRES
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# icc = BEM/ICC*
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# dof = Direct optimization of the functional
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# none
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variable data index data.sphere
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read_data ${data}
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group interface type 1
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group ions type 2 3
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pair_style lj/cut/coul/cut/dielectric 1.122 20.0
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pair_coeff * * 1.0 1.0
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pair_coeff 1 1 0.0 1.0
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neigh_modify one 5000
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#compute ef all efield/atom
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dump 1 all custom 100 all.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
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dump 2 interface custom 100 interface.dump id mol type q x y z #c_ef[1] c_ef[2] c_ef[3]
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dump_modify 1 sort id
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fix 1 ions nve
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if "${method} == gmres" then &
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"fix 3 interface polarize/bem/gmres 1 1.0e-4" &
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elif "${method} == icc"&
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"fix 3 interface polarize/bem/icc 1 1.0e-4" &
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elif "${method} == dof" &
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"fix 3 interface polarize/functional 1 1.0e-4" &
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else &
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"print 'Unsupported method for polarization' "
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thermo 1000
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thermo_style custom step evdwl ecoul elong epair
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thermo_modify flush yes
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run 0
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