666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
101 lines
3.2 KiB
Plaintext
101 lines
3.2 KiB
Plaintext
# AtC electric field module and BCs
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# This benchmark using fix_charge to set up a charged surface
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# and computes the resulting double layer dynamics
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log double_layer.log
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echo both
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units metal
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atom_style full
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dimension 3
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neighbor 2 bin
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neigh_modify every 1 check yes
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boundary f f f
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timestep 0.0005
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thermo 100
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dielectric 81.
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newton off
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pair_style lj/cut 13.000000
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pair_modify mix arithmetic
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read_data waternve.atm
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reset_timestep 0
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variable nsteps equal 1000
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variable dumpfreq equal ${nsteps}/10
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variable nx equal 4
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variable ny equal 4
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variable nz equal 4
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variable x_min equal -19.38
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variable x_max equal 19.38
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variable x_goldmin equal -11.22
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variable x_goldmax equal 11.22
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variable x_fluidmin equal ${x_goldmin}
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variable x_fluidmax equal ${x_goldmax}
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variable x_wallmin equal ${x_goldmin}-1.5
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variable x_wallmax equal ${x_goldmax}+1.5
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variable y_min equal -19.38
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variable y_max equal 19.38
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variable y_goldmin equal -11.22
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variable y_goldmax equal 11.22
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variable surface_charge equal -0.3125/(4.08*4.08)
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variable y_fluidmin equal ${y_goldmin}
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variable y_fluidmax equal ${y_goldmax}
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variable y_wallmin equal ${y_goldmin}-1.5
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variable y_wallmax equal ${y_goldmax}+1.5
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variable downshift equal 2.5
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variable zshiftlatt equal 1-${downshift}/4.08
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variable z_min equal -20.4-${downshift}+0.25*4.08
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variable z_max equal 22.44+1.5
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variable z_goldmin equal -12.24-${downshift}+0.25*4.08
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variable z_goldmax equal -${downshift}+0.25*4.08
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variable z_goldtopmin equal ${z_goldmax}-0.5*4.08
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variable z_goldtopmax equal ${z_goldmax}
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variable z_fluidmin equal 0.
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variable z_fluidmax equal 22.44
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variable z_wallmax equal ${z_max}
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lattice sc 8.16 origin 0 0 0.75
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group pos type 4
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group neg type 5
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group allfluid type 3 4 5
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compute fluidT allfluid temp
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thermo_style custom step epair emol etotal press c_fluidT
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fix zhiwall allfluid wall/lj93 zhi ${z_wallmax} 0.0195 3.45 10.000000 units box
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fix xlowall allfluid wall/lj93 xlo ${x_wallmin} 0.0195 3.45 10.000000 units box
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fix xhiwall allfluid wall/lj93 xhi ${x_wallmax} 0.0195 3.45 10.000000 units box
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fix ylowall allfluid wall/lj93 ylo ${y_wallmin} 0.0195 3.45 10.000000 units box
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fix yhiwall allfluid wall/lj93 yhi ${y_wallmax} 0.0195 3.45 10.000000 units box
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group solvent type 3
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fix fluidnvt solvent nvt temp 300.0 300.0 0.100 drag 0.2
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##########################################################################
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region ATC_BOX block ${x_wallmin} ${x_wallmax} ${y_wallmin} ${y_wallmax} ${z_goldtopmin} ${z_wallmax} units box
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group ATC_ATOMS type 4 5
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fix ATC ATC_ATOMS atc species_electrostatic Ar_species_dl.mat
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fix_modify ATC add_species P group pos
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fix_modify ATC add_species N group neg
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fix_modify ATC mesh create ${nx} ${ny} ${nz} ATC_BOX f f f
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fix_modify ATC atom_element_map eulerian 1
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fix_modify ATC internal_quadrature off
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fix_modify ATC initial mass_density all 0.
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fix_modify ATC mesh create_faceset BOTTOM_FACE -INF INF -INF INF ${z_goldtopmin} INF
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## OLD
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fix_modify ATC extrinsic fix_charge BOTTOM_FACE ${surface_charge}
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## NEW
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# ERROR: Poisson solver needs Dirichlet data
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#fix_modify ATC control charge conductor ${surface_charge}
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#fix_modify ATC control charge effective_charge ATC_ATOMS BOTTOM_FACE
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## END
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fix_modify ATC output double_layerFE ${dumpfreq} text binary
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dump chargenve all atom ${dumpfreq} double_layer.dmp
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run ${nsteps}
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