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lammps/examples/USER/atc/elastic/in.cnt_electrostatic
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in.cnt_electrostatic
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# needs description
# E = - grad \phi
# f = q E
echo both
units metal
atom_style atomic
lattice diamond 3.6
pair_style tersoff
boundary s s f
read_data tube_8_4.data
# PARAMETERS-----------------------------
variable L equal zhi-zlo
variable R equal 12.1/2
variable xhiFE equal 5.0*$R
variable xloFE equal -${xhiFE}
variable yhiFE equal $R
variable yloFE equal -${xhiFE}
variable zhiFE equal zhi
variable zloFE equal zlo+10
print "Length $L [${zloFE}, ${zhiFE}]"
variable E equal 10.0
print "Electric field $E"
variable drhodx equal 0.0001
variable s equal 50
# END -----------------------------------
#pair_coeff * * SiC.tersoff C
pair_coeff * * ../../../../potentials/SiC.tersoff C
mass * 12.01
# all atoms simulation
region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
group internal region feRegion
variable nAll equal count(all)
variable nGhost equal count(all)-count(internal)
print ">>> number of stationary ghosts: ${nGhost} of ${nAll}"
neighbor 5. bin
neigh_modify every 10 delay 0 check no
timestep 0.0005
# coupling
fix AtC internal atc electrostatic CNT_electrostatic.mat
fix_modify AtC internal_quadrature off
fix_modify AtC omit atomic_charge
fix_modify AtC mesh create 5 1 12 feRegion f p f
# initial & boundary conditions
fix_modify AtC initial displacement x all 0.0
fix_modify AtC initial displacement y all 0.0
fix_modify AtC initial displacement z all 0.0
fix_modify AtC initial velocity x all 0.0
fix_modify AtC initial velocity y all 0.0
fix_modify AtC initial velocity z all 0.0
fix_modify AtC initial electric_potential all 0.0
variable a equal -$R-0.1
variable b equal $R+0.1
fix_modify AtC mesh create_nodeset tube $a $b $a $b ${zloFE} ${zhiFE} units box
variable a equal ${zloFE}-0.1
variable b equal ${zloFE}+0.1
fix_modify AtC mesh create_nodeset lbc ${xloFE} ${xhiFE} ${xloFE} ${xhiFE} $a $b units box
variable a equal ${xhiFE}-0.1
variable b equal ${xhiFE}+0.1
fix_modify AtC mesh create_nodeset top $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
variable a equal ${xloFE}-0.1
variable b equal ${xloFE}+0.1
fix_modify AtC mesh create_nodeset bot $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
fix_modify AtC fix displacement x lbc 0.
fix_modify AtC fix displacement y lbc 0.
fix_modify AtC fix displacement z lbc 0.
fix_modify AtC fix velocity x lbc 0.
fix_modify AtC fix velocity y lbc 0.
fix_modify AtC fix velocity z lbc 0.
fix_modify AtC fix electron_density all 0.0
#fix_modify AtC fix electron_density tube 0.2
fix_modify AtC fix electron_density tube linear 0 0 0 0 0 ${drhodx} 0
fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 0 0
fix_modify AtC control momentum flux
# run
thermo_style custom step cpu etotal ke
thermo 1#$s
fix_modify AtC output cnt_electrostaticFE $s full_text
fix_modify AtC output index step
# NOTE not recognized as vector by paraview
variable uX atom x-f_AtC[1]
variable uY atom y-f_AtC[2]
variable uZ atom z-f_AtC[3]
variable rho atom mass*f_AtC[4]
dump CONFIG all custom $s cnt_electrostatic.dmp id type x y z v_uX v_uY v_uZ v_rho
log cnt_electrostatic.log
#run 1000
# fixed charge, bc on potential
fix_modify AtC unfix electric_potential all
fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 0
fix_modify AtC fix electric_potential top linear 0 0 0 $E 0 0 0 0
fix_modify AtC fix electric_potential bot linear 0 0 0 $E 0 0 0 0
run 1000
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