a04f267b54
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
108 lines
3.6 KiB
Plaintext
108 lines
3.6 KiB
Plaintext
# needs description
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# E = - grad \phi
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# f = q E
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echo both
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units metal
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atom_style atomic
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lattice diamond 3.6
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pair_style tersoff
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boundary s s f
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read_data tube_8_4.init
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# PARAMETERS-----------------------------
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variable L equal zhi-zlo
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variable R equal 12.1/2
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variable xhiFE equal 5.0*$R
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variable xloFE equal -${xhiFE}
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variable yhiFE equal $R
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variable yloFE equal -${xhiFE}
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variable zhiFE equal zhi
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variable zloFE equal zlo+10
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print "Length $L [${zloFE}, ${zhiFE}]"
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variable E equal 10.0
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print "Electric field $E"
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variable drhodx equal 0.0001
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variable s equal 50
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# END -----------------------------------
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#pair_coeff * * SiC.tersoff C
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pair_coeff * * ../../../../potentials/SiC.tersoff C
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mass * 12.01
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# all atoms simulation
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region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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group internal region feRegion
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variable nAll equal count(all)
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variable nGhost equal count(all)-count(internal)
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print ">>> number of stationary ghosts: ${nGhost} of ${nAll}"
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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timestep 0.0005
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# coupling
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fix AtC internal atc electrostatic CNT_electrostatic.mat
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fix_modify AtC internal_quadrature off
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fix_modify AtC omit atomic_charge
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fix_modify AtC mesh create 5 1 12 feRegion f p f
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# initial & boundary conditions
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fix_modify AtC initial displacement x all 0.0
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fix_modify AtC initial displacement y all 0.0
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fix_modify AtC initial displacement z all 0.0
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fix_modify AtC initial velocity x all 0.0
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fix_modify AtC initial velocity y all 0.0
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fix_modify AtC initial velocity z all 0.0
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fix_modify AtC initial electric_potential all 0.0
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variable a equal -$R-0.1
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variable b equal $R+0.1
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fix_modify AtC mesh create_nodeset tube $a $b $a $b ${zloFE} ${zhiFE} units box
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variable a equal ${zloFE}-0.1
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variable b equal ${zloFE}+0.1
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fix_modify AtC mesh create_nodeset lbc ${xloFE} ${xhiFE} ${xloFE} ${xhiFE} $a $b units box
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variable a equal ${xhiFE}-0.1
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variable b equal ${xhiFE}+0.1
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fix_modify AtC mesh create_nodeset top $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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variable a equal ${xloFE}-0.1
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variable b equal ${xloFE}+0.1
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fix_modify AtC mesh create_nodeset bot $a $b ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC fix displacement x lbc 0.
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fix_modify AtC fix displacement y lbc 0.
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fix_modify AtC fix displacement z lbc 0.
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fix_modify AtC fix velocity x lbc 0.
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fix_modify AtC fix velocity y lbc 0.
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fix_modify AtC fix velocity z lbc 0.
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fix_modify AtC fix electron_density all 0.0
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#fix_modify AtC fix electron_density tube 0.2
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fix_modify AtC fix electron_density tube linear 0 0 0 0 0 ${drhodx} 0
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fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 0 0
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fix_modify AtC control momentum flux
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# run
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thermo_style custom step cpu etotal ke
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thermo 1#$s
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fix_modify AtC output cnt_electrostaticFE $s full_text
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fix_modify AtC output index step
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# NOTE not recognized as vector by paraview
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variable uX atom x-f_AtC[1]
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variable uY atom y-f_AtC[2]
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variable uZ atom z-f_AtC[3]
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variable rho atom mass*f_AtC[4]
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dump CONFIG all custom $s cnt_electrostatic.dmp id type x y z v_uX v_uY v_uZ v_rho
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log cnt_electrostatic.log
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#run 1000
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# fixed charge, bc on potential
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fix_modify AtC unfix electric_potential all
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fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 0
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fix_modify AtC fix electric_potential top linear 0 0 0 $E 0 0 0 0
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fix_modify AtC fix electric_potential bot linear 0 0 0 $E 0 0 0 0
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run 1000
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