666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
70 lines
2.4 KiB
Plaintext
70 lines
2.4 KiB
Plaintext
# test poisson solver
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# * seems to have error in fix_flux
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echo both
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units metal
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variable E equal 20.0
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variable nx equal 32
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# allow charges
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atom_style full
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dielectric 1.
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dimension 3
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boundary f p p
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lattice fcc 4.08 origin 0.25 0.25 0.25
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region BOX block 0 16 0 3 0 3
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create_box 1 BOX
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create_atoms 1 region BOX
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pair_style lj/cut 13.
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pair_coeff * * 0.2381 3.405
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mass * 39.948
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group real region BOX
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set group real charge 1
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###########################################################################
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#fix EFIELD all efield $E 0.0 0.0
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###########################################################################
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fix ATC real atc species_electrostatic Ar_species.mat
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fix_modify ATC add_species ion type 1 ### <<<<<
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#fix_modify ATC add_species REAL group real
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fix_modify ATC include atomic_charge
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fix_modify ATC internal_quadrature off
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fix_modify ATC extrinsic short_range off
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fix_modify ATC mesh create ${nx} 1 1 BOX f p p
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fix_modify ATC atom_element_map eulerian 1
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fix_modify ATC atom_weight multiscale
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fix_modify ATC initial mass_density all 0.
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#fix_modify ATC initial charge_density all 0.
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###########################################################################
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variable n equal count(real)
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print "number of atoms: $n"
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timestep 0.0
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thermo 1
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compute Fx real reduce sum fx
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compute Fy real reduce sum fy
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thermo_style custom step etotal temp press pe c_Fx c_Fy
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fix_modify ATC output poissonFE 1 text binary
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# (1) all fixed
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fix_modify ATC fix electric_potential all linear 0 0 0 $E 0 0 0 0
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run 1
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# (2) Dirichlet
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# NOTE with correct density solution is very close
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#fix_modify ATC fix charge_density all 0.0588951459091903
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fix_modify ATC unfix electric_potential all
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fix_modify ATC mesh create_nodeset lbc 0.0 0.0 -INF INF -INF INF
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fix_modify ATC mesh create_faceset lbc 0.0 INF -INF INF -INF INF
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fix_modify ATC mesh create_faceset rbc -INF 16.0 -INF INF -INF INF
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fix_modify ATC fix electric_potential lbc 100.0
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run 1
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# (3) Neumann
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fix_modify ATC fix_flux electric_potential rbc 0.5
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run 1
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# (4) Robin eps_1 phi'_1 = eps_2/L_2 (phi_{L_2} - phi)
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fix_modify ATC unfix_flux electric_potential rbc
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fix_modify ATC fix_robin electric_potential rbc 0.5 -0.00001
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run 1
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# (5) Robins on the left and Robins on the right
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fix_modify ATC unfix electric_potential lbc
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fix_modify ATC fix_robin electric_potential rbc 0.01 -0.0001
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fix_modify ATC fix_robin electric_potential lbc 0.01 -0.0001
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run 1
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#fix_modify ATC fix charge_density all 0.0
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#run 1
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