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