666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
64 lines
2.2 KiB
Plaintext
64 lines
2.2 KiB
Plaintext
# simulation of liquid argon with an electrostatic potential
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#
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# p | free | free | fixed | p
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# real units:
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# distance = Angstroms
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# time = femtoseconds
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# mass = grams/mole
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# energy = Kcal/mole
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# 1 kilocalorie = 4184 Joules
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# mvv2e = 2390.057361533490 [g/mol A^2/fs^2] -> [kcal/mol]
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echo both
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units real
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atom_style full
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########### BEGIN PARAMETERS ####################################
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variable T equal 115.607
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print "reference temperature $T [K]"
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variable a equal 5.719025032
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variable i equal 1
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variable s equal 100
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variable dt equal 4.0
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############## END PARAMETERS #################################
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dimension 3
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boundary f p p
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pair_style lj/cut 13.0
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lattice sc $a
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region BOX block 0 12 0 4 0 4
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read_data velocities.init
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mass * 39.948
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pair_coeff * * 0.2381 3.405
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set group all charge 0.1
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dielectric 80.0
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timestep ${dt}
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neigh_modify every $i check no
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thermo $s
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# ------------- Equilibration and thermalisation ----------------
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fix WALL all wall/reflect xlo EDGE xhi EDGE
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fix NVT all nvt temp $T $T 10 drag 0.2
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thermo_style custom step temp press etotal pe
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#run 400
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unfix NVT
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# ------------- Post processing ---------------------------------
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fix PP all atc field
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fix_modify PP fields add mass_density charge_density electric_potential velocity
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#fix_modify PP mesh create 50 1 1 BOX f p p
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fix_modify PP mesh create 25 1 1 BOX f p p
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#fix_modify PP mesh create 6 1 1 BOX f p p
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fix_modify PP atom_element_map eulerian $i
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# ------------- Coupling ----------------------------------------
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fix AtC all atc species_electrostatic Ar_species.mat
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fix_modify AtC add_species ALL group all
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fix_modify AtC internal_quadrature off
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fix_modify AtC mesh create 6 1 1 BOX f p p
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fix_modify AtC atom_element_map eulerian $i
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fix_modify AtC extrinsic short_range off
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fix_modify AtC mesh create_nodeset rbc 12. 12. -INF INF -INF INF
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fix_modify AtC mesh create_nodeset lbc 0. 0. -INF INF -INF INF
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# ------------- run ---------------------------------------------
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thermo_style custom step cpu etotal ke
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fix_modify AtC output liquid_electrostaticFE $s full_text # binary
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fix_modify PP output liquid_electrostaticPP $s full_text
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log liquid_electrostatic.log
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fix_modify AtC fix electric_potential lbc linear 0 0 0 0 0 0 0
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run 800
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