forked from lijiext/lammps
71 lines
2.6 KiB
Plaintext
71 lines
2.6 KiB
Plaintext
# Tests Poisson solver, charge density restriction
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# and electric field force prolongation
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# Two groups of charged particles interact electrically
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# using the long range electric field only, so they will
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# move towards each other
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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 16
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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 p p p
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lattice fcc 4.08 origin 0.25 0.25 0.25
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region BOX block -8 8 0 3 0 3
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create_box 3 BOX
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create_atoms 1 region BOX
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pair_style lj/cut 10.
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#pair_style lj/cut/coul/long 10.
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#kspace_style pppm 1.e-4
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#kspace_style ewald 1.e-4
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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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region LEFT block -5 -2 INF INF INF INF
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region RIGHT block 2 5 INF INF INF INF
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set region LEFT type 2
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set region RIGHT type 3
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set region LEFT charge -1.
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set region RIGHT charge 1.
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group NION region LEFT
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group PION region RIGHT
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neighbor 2. bin
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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 N group NION
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fix_modify ATC add_species P group PION
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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 p 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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fix_modify ATC initial electric_potential all 0.
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fix_modify ATC mesh create_nodeset left_end -8.01 -7.99 -.1 .1 -.1 .1
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fix_modify ATC fix electric_potential left_end 0.
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#fix_modify ATC mesh create_nodeset right_end 7.99 8.01 -.1 .1 -.1 .1
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#fix_modify ATC fix electric_potential right_end 0.
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# quick test for charged surfaces
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#fix_modify ATC mesh create_faceset left_end box -8 10 -10 10 -10 10 outward
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#fix_modify ATC extrinsic fix_charge left_end 0.
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fix_modify ATC add_species NION type 2
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fix_modify ATC add_species PION type 3
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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 0.0005
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thermo 100
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compute Fn NION reduce sum fx
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compute Fp PION reduce sum fx
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thermo_style custom step etotal temp press pe c_Fn c_Fp
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# initial thermo line should be:
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#0 13699.992 0 12453927 13699.992 880.49388 -880.49388
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fix_modify ATC output opp_forceFE 100 text binary
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run 1000
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