forked from lijiext/lammps
in development : not for release
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11670 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones
parent
4376fa63ef
commit
2fb6f59c9f
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@ -1,107 +0,0 @@
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# 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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@ -1,118 +0,0 @@
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# needs description
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# E = - grad \phi
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# f = q E
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# NOTE tangent is constant for LAGRANGIAN but not exact...
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# NOTE try one atom and one free node
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# issue is one of magnitude of E since
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# tangent = perm BB - dn/dphi NN
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# CHECK CONDITIONING?
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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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boundary f f f
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#region box block -4.3458792459312239 4.3458792459312328 -4.3458792459312168 4.3458792459312203 0.0 104.29551668 units box
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#region box block 0 10 0 10 0 10
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#create_box 1 box
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#group box region box
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#atom_modify sort 0 1
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pair_style tersoff
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read_data tube_8_4.data
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pair_coeff * * ../../../../potentials/SiC.tersoff C
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mass * 12.01
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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 0.01 # 1.0 10.0 0.01
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variable V equal $E*${zloFE}
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variable V equal 2
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print "Electric field $E ref.voltage $V"
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variable s equal 20
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# END -----------------------------------
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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-equilibrium CNT_electrostatic2.mat
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fix_modify AtC omit atomic_charge
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#fix_modify AtC internal_quadrature off <<<< ???
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variable alat equal 1.42
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variable w equal ${alat}*${alat}*3.*sqrt(3.)/4.0
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#variable w equal 10
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fix_modify AtC atom_weight constant internal $w
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fix_modify AtC source_integration atom
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fix_modify AtC atom_element_map eulerian 1
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fix_modify AtC mesh create 5 1 12 feRegion f p f
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fix_modify AtC control momentum flux
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#fix_modify AtC extrinsic poisson_solver max_iterations 5
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# initial conditions
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fix_modify AtC initial displacement x all 0.0
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fix_modify AtC initial displacement y all 0.0
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fix_modify AtC initial displacement z all 0.0
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fix_modify AtC initial velocity x all 0.0
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fix_modify AtC initial velocity y all 0.0
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fix_modify AtC initial velocity z all 0.0
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#variable a equal -$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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fix_modify AtC mesh create_nodeset lbc ${xloFE} ${xhiFE} ${xloFE} ${xhiFE} ${zloFE} ${zloFE} units box
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fix_modify AtC mesh create_nodeset rbc ${xloFE} ${xhiFE} ${xloFE} ${xhiFE} ${zhiFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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# boundary conditions
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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 electric_potential lbc linear 0 0 0 $E 0 0 $V
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#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V
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##fix_modify AtC fix electric_potential top linear 0 0 0 $E 0 0 $V
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fix_modify AtC fix electric_potential bot linear 0 0 0 $E 0 0 $V
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# run
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thermo_style custom step cpu etotal ke
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thermo $s
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fix_modify AtC output cnt_electrostatic2FE $s full_text # binary
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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_electrostatic2.dmp id type x y z v_uX v_uY v_uZ v_rho
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log cnt_electrostatic2.log
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#run $s
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run 100
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# NOTE try fix charge on tip
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@ -1,145 +0,0 @@
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echo both
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units metal
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atom_style charge
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dielectric 1.
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variable type string "_charge"
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boundary s s f
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# read in CNT
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read_data cnt_9_0_100${type}.init
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lattice diamond 3.6 # NOTE ???
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pair_style airebo 3.0
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pair_coeff * * ./CH.airebo C
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mass * 12.01
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# PARAMETERS-----------------------------
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variable dt equal 0.0005
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variable L equal zhi-zlo
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variable zhi equal zhi
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variable zTip equal ${zhi}-2.0
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variable zFree equal zhi
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variable R equal 12.1/2
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variable xhiFE equal 5.0*$R
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variable xloFE equal -${xhiFE}
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variable yhiFE equal $R
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variable yloFE equal -${yhiFE}
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variable zloFE equal zlo+10 # create fixed ghosts
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variable zhiFE equal zhi+(zhi-${zloFE})/12*2
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variable Lfree equal zhi-${zloFE}
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variable nx equal 10 # 5
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variable nz equal 14 # 12
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print "Length $L [${zloFE}, ${zhiFE}] ${zTip}"
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#variable E equal 0.1 # bias 1.0
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variable Vb equal 0.0 # bias
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variable Vg equal 0.5 # gate/modulation
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print "bias voltage ${Vb}, gate voltage ${Vg}"
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variable n equal 100000
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variable s equal 250
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# END -----------------------------------
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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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group fixed subtract all internal
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fix FIX fixed setforce 0 0 0
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thermo 100
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#minimize 0 0 1000 1000
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#write_restart cnt_in_box0.rst
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region TIP block INF INF INF INF ${zTip} INF units box
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group TIP region TIP
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variable nAll equal count(all)
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variable nGhost equal count(all)-count(internal)
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variable nTip equal count(TIP)
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print ">>> number of stationary ghosts: ${nGhost} of ${nAll}"
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print ">>> number of tip atoms : ${nTip}"
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neighbor 5. bin
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neigh_modify every 10 delay 0 check no
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timestep ${dt}
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variable tag string "cnt_fixed_charge"
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# set charge on tip
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variable C equal -0.1 # -0.01 -0.0001102
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print "charge $C [e]"
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variable c equal $C/${nTip}
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set group TIP charge $c
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# coupling
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fix AtC internal atc electrostatic CNT_id.mat
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fix_modify AtC include atomic_charge
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fix_modify AtC internal_quadrature off
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# note weights don't affect phi or f
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fix_modify AtC atom_weight constant internal 1.0
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fix_modify AtC extrinsic short_range off
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#fix_modify AtC atom_element_map eulerian 1
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fix_modify AtC control momentum flux
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fix_modify AtC mesh create ${nx} 1 ${nz} feRegion f p f
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# initial conditions
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fix_modify AtC initial displacement x all 0.0
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fix_modify AtC initial displacement y all 0.0
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fix_modify AtC initial displacement z all 0.0
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fix_modify AtC initial velocity x all 0.0
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fix_modify AtC initial velocity y all 0.0
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fix_modify AtC initial velocity z all 0.0
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fix_modify AtC initial electric_potential all 0.0
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# node sets
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variable t equal 1.1*$R
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fix_modify AtC mesh create_nodeset tube -$t $t -$t $t ${zloFE} ${zFree} units box
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fix_modify AtC mesh create_nodeset lefttube -$t $t -$t $t ${zloFE} ${zloFE} units box
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fix_modify AtC mesh create_nodeset rbc INF INF INF INF ${zhiFE} ${zhiFE} units box
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fix_modify AtC mesh create_nodeset lbc INF INF INF INF ${zloFE} ${zloFE} units box
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fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} INF INF INF INF units box
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fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} INF INF INF INF units box
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# boundary conditions
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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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# ground
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fix_modify AtC fix electric_potential lbc 0
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# bias
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fix_modify AtC fix electric_potential rbc ${Vb}
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# gate
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fix_modify AtC fix electric_potential bot ${Vg}
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# run
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compute CM TIP com
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compute q all property/atom q
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compute Q all reduce sum c_q
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compute FSUM all reduce sum fx fy fz
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thermo_style custom step etotal ke c_CM[1] c_CM[2] c_CM[3] &
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c_Q f_AtC[4] f_AtC[5] f_AtC[6] f_AtC[7] f_FIX[1] f_FIX[2] f_FIX[3] f_AtC c_FSUM[1]
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thermo $s
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log ${tag}.log
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#run $n
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#run $n
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thermo 10
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timestep 0.0
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min_modify line quadratic
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minimize 0 0 1000 1000
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# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
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variable u equal c_CM[1]
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variable F equal f_AtC[5]
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# [eV/A * A^2] --> [N m]
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variable eV2J equal 1.60217646e-19
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variable A2m equal 1.e-10
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variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u
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variable EI equal ${EI}*${eV2J}*${A2m}
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print "flexural rigidity ${EI} [Nm^2] NOTE z force"
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# flexural rigidity 6.716732985e-25 [Nm^2]
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fix_modify AtC output ${tag}FE 1 full_text
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fix_modify AtC output index step
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run 1
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@ -1,186 +0,0 @@
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echo both
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units metal
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atom_style charge
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dielectric 1.
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variable type string "_charge"
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boundary s s f
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# read in CNT
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read_data cnt_9_0_100${type}.init
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lattice diamond 3.6 # NOTE ???
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pair_style airebo 3.0
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pair_coeff * * ./CH.airebo C
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mass * 12.01
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# PARAMETERS-----------------------------
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variable dt equal 0.0005
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variable L equal zhi-zlo
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variable zhi equal zhi
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variable zTip equal ${zhi}-2.0 # 2 4
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variable zFree equal zhi
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variable R equal 12.1/2
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variable xhiFE equal 5.0*$R
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variable xloFE equal -${xhiFE}
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variable yhiFE equal $R
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variable yloFE equal -${yhiFE}
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variable zloFE equal zlo+10 # create fixed ghosts
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variable zhiFE equal zhi+(zhi-${zloFE})/12*2
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variable Lfree equal zhi-${zloFE}
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variable nx equal 10 # 5
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variable nz equal 14 # 12
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print "Length $L [${zloFE}, ${zhiFE}] ${zTip}"
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#variable E equal 0.1 # bias 1.0
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variable Vb equal 0.1 # 0.1 #0.5 #0.0 # bias
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variable Vg equal 0.5 # 1.0 # 5.0 0.5 #50.0 # 0.5 # gate/modulation
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print "bias voltage ${Vb}, gate voltage ${Vg}"
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variable ng equal 20 # 80 # 10
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variable nb equal 2 # 3
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variable n equal 100000
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variable s equal 250
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# END -----------------------------------
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region TIP block INF INF INF INF ${zTip} INF units box
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group TIP region TIP
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#region FIXED block INF INF INF INF INF ${zLoFE} units box
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#group FIXED region FIXED
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#group FREE subtract all FIXED
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region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
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group internal region feRegion
|
||||
group FIXED subtract all internal
|
||||
fix FIX FIXED setforce 0 0 0
|
||||
|
||||
variable nAll equal count(all)
|
||||
variable nGhost equal count(all)-count(internal)
|
||||
variable nTip equal count(TIP)
|
||||
print ">>> number of stationary ghosts: ${nGhost} of ${nAll}"
|
||||
print ">>> number of tip atoms : ${nTip}"
|
||||
|
||||
neighbor 5. bin
|
||||
neigh_modify every 10 delay 0 check no
|
||||
timestep ${dt}
|
||||
thermo 100
|
||||
variable tag string "electrostatic_bending"
|
||||
|
||||
# set charge on tip
|
||||
variable C equal -0.025
|
||||
print "charge $C [e]"
|
||||
variable c equal $C/${nTip}
|
||||
set group TIP charge $c
|
||||
|
||||
# coupling
|
||||
fix AtC internal atc electrostatic CNT_id.mat
|
||||
fix_modify AtC include atomic_charge
|
||||
fix_modify AtC internal_quadrature off
|
||||
# note weights don't affect phi or f
|
||||
fix_modify AtC atom_weight constant internal 1.0
|
||||
fix_modify AtC extrinsic short_range off
|
||||
#fix_modify AtC atom_element_map eulerian 1
|
||||
fix_modify AtC control momentum flux
|
||||
|
||||
fix_modify AtC mesh create ${nx} 1 ${nz} feRegion f p f
|
||||
|
||||
# initial conditions
|
||||
fix_modify AtC initial displacement x all 0.0
|
||||
fix_modify AtC initial displacement y all 0.0
|
||||
fix_modify AtC initial displacement z all 0.0
|
||||
fix_modify AtC initial velocity x all 0.0
|
||||
fix_modify AtC initial velocity y all 0.0
|
||||
fix_modify AtC initial velocity z all 0.0
|
||||
fix_modify AtC initial electric_potential all 0.0
|
||||
|
||||
# node sets
|
||||
variable t equal 1.1*$R
|
||||
fix_modify AtC mesh create_nodeset tube -$t $t -$t $t ${zloFE} ${zFree} units box
|
||||
fix_modify AtC mesh create_nodeset lefttube -$t $t -$t $t ${zloFE} ${zloFE} units box
|
||||
fix_modify AtC mesh create_nodeset rbc INF INF INF INF ${zhiFE} ${zhiFE} units box
|
||||
fix_modify AtC mesh create_nodeset lbc INF INF INF INF ${zloFE} ${zloFE} units box
|
||||
fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} INF INF INF INF units box
|
||||
fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} INF INF INF INF units box
|
||||
|
||||
# boundary conditions
|
||||
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.
|
||||
# ground
|
||||
fix_modify AtC fix electric_potential lbc 0
|
||||
# bias
|
||||
fix_modify AtC fix electric_potential rbc ${Vb}
|
||||
# gate
|
||||
fix_modify AtC fix electric_potential bot ${Vg}
|
||||
|
||||
# run
|
||||
compute CM TIP com
|
||||
compute q all property/atom q
|
||||
compute Q all reduce sum c_q
|
||||
compute FSUM all reduce sum fx fy fz
|
||||
compute RSUM internal reduce sum fx fy fz
|
||||
|
||||
thermo_style custom step etotal ke c_CM[1] c_CM[2] c_CM[3] &
|
||||
c_Q f_AtC[4] f_AtC[5] f_AtC[6] f_AtC[7] f_FIX[1] f_FIX[2] f_FIX[3] f_AtC c_FSUM[1] c_RSUM[1]
|
||||
thermo $s
|
||||
fix_modify AtC output ${tag}FE 100000000 full_text # $s full_text #binary
|
||||
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 ${tag}.dmp id type x y z v_uX v_uY v_uZ v_rho
|
||||
|
||||
reset_timestep 0
|
||||
log ${tag}.log
|
||||
|
||||
# [eV/A * A^2] --> [N m]
|
||||
variable eV2J equal 1.60217646e-19
|
||||
variable A2m equal 1.e-10
|
||||
thermo 10
|
||||
timestep 0.0
|
||||
min_modify line quadratic
|
||||
variable Vg equal 0.1
|
||||
variable Lx equal 1.0
|
||||
variable ng equal 4
|
||||
#compute RSUM FREE reduce sum fx fy fz
|
||||
#dump CONFIG all custom 10000 ${tag}.dmp id type x y z c_U[1] c_U[2] c_U[3] fx fy fz
|
||||
variable a equal 0
|
||||
variable i loop ${ng}
|
||||
label loop_i
|
||||
variable b equal ($i-1)*${Vg}/(${ng}-1)/${Lx}
|
||||
|
||||
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a 0
|
||||
min_style cg
|
||||
min_modify line quadratic
|
||||
#minimize 0 0 100000 100000
|
||||
minimize 0 0 1000 1000
|
||||
min_style sd
|
||||
min_modify line backtrack
|
||||
#minimize 0 0 100000 100000
|
||||
minimize 0 0 1000 1000
|
||||
fix_modify AtC output now
|
||||
|
||||
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
|
||||
variable u equal c_CM[1]
|
||||
variable uz equal c_CM[3]
|
||||
# variable F equal f_AtC[5]
|
||||
# variable Fz equal f_AtC[7]
|
||||
variable F equal c_RSUM[1]
|
||||
variable Fz equal c_RSUM[3]
|
||||
variable R equal $F-$C*$b
|
||||
variable Rz equal ${Fz}-$C*$a
|
||||
variable EI equal $F*${Lfree}*${Lfree}*${Lfree}/3./$u
|
||||
variable EI equal ${EI}*${eV2J}*${A2m}
|
||||
#print "flexural rigidity ${EI} [Nm^2] NOTE z force"
|
||||
|
||||
print ">> V $b $a F $F ${Fz} u $u ${uz} c $c phi 0 EI ${EI} R $R ${Rz}"
|
||||
next i
|
||||
jump SELF loop_i
|
||||
|
||||
|
|
@ -1,164 +0,0 @@
|
|||
echo both
|
||||
units metal
|
||||
atom_style charge
|
||||
dielectric 1.
|
||||
|
||||
boundary s s f
|
||||
# read in CNT
|
||||
read_data min_CNT_dos.data
|
||||
set group all charge 0
|
||||
lattice diamond 3.6
|
||||
pair_style airebo 3.0
|
||||
pair_coeff * * ./CH.airebo C
|
||||
mass * 12.01
|
||||
|
||||
compute q all property/atom q
|
||||
compute Q all reduce sum c_q
|
||||
|
||||
# PARAMETERS-----------------------------
|
||||
# [eV/A * A^2] --> [N m]
|
||||
variable eV2J equal 1.60217646e-19
|
||||
variable A2m equal 1.e-10
|
||||
|
||||
variable Lx equal xhi-xlo
|
||||
variable L equal zhi-zlo
|
||||
variable zTip equal zhi-3.5
|
||||
variable zFree equal zhi
|
||||
variable R equal 12.1/2
|
||||
variable xhiFE equal 5.0*$R
|
||||
variable xloFE equal -${xhiFE}
|
||||
variable yhiFE equal $R
|
||||
variable yloFE equal -${yhiFE}
|
||||
variable zloFE equal zlo+10 # create fixed ghosts
|
||||
variable zhiFE equal zhi+(zhi-${zloFE})/12*2
|
||||
variable Lfree equal zhi-${zloFE}
|
||||
variable nx equal 10 # 5
|
||||
variable nz equal 14 # 12
|
||||
print "Length $L [${zloFE}, ${zhiFE}] ${zTip}"
|
||||
|
||||
variable Vb equal 0.1
|
||||
variable Vg equal 0.15
|
||||
variable V0 equal 1. # 2.
|
||||
print "bias voltage ${Vb}, gate voltage ${Vg}"
|
||||
|
||||
variable ng equal 3
|
||||
|
||||
variable n equal 100000
|
||||
variable s equal 250
|
||||
# END -----------------------------------
|
||||
|
||||
region TIP block INF INF INF INF ${zTip} INF units box
|
||||
group TIP region TIP
|
||||
|
||||
region feRegion block ${xloFE} ${xhiFE} ${yloFE} ${yhiFE} ${zloFE} ${zhiFE} units box
|
||||
group internal region feRegion
|
||||
group FIXED subtract all internal
|
||||
fix FIX FIXED setforce 0 0 0
|
||||
|
||||
thermo 10
|
||||
set group all image 0 0 0
|
||||
compute CM TIP com
|
||||
thermo_style custom step c_Q etotal c_CM[1] c_CM[3]
|
||||
#minimize 0 0 1000 1000
|
||||
#write_restart min_CNT_dos.rst
|
||||
run 0
|
||||
#EXIT
|
||||
variable L equal c_CM[1]
|
||||
variable Lx equal $L
|
||||
variable dx equal c_CM[1]-${Lx}
|
||||
variable L equal c_CM[3]
|
||||
variable Lz equal $L
|
||||
variable dz equal c_CM[3]-${Lz}
|
||||
print "initial ${Lx} ${Lz} "
|
||||
|
||||
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
|
||||
thermo 100
|
||||
|
||||
# coupling ............................................................
|
||||
fix AtC internal atc electrostatic CNT_electrostatic2.mat
|
||||
fix_modify AtC omit atomic_charge
|
||||
#fix_modify AtC internal_quadrature off ## NOTE active -> error
|
||||
# note weights don't affect phi or f i.e. they divide out
|
||||
fix_modify AtC atom_weight constant internal 1.0
|
||||
fix_modify AtC extrinsic short_range off
|
||||
fix_modify AtC source_integration atom
|
||||
fix_modify AtC atom_element_map eulerian 1
|
||||
fix_modify AtC control momentum none # flux
|
||||
|
||||
fix_modify AtC mesh create ${nx} 1 ${nz} feRegion f p f
|
||||
|
||||
# node sets ............................................................
|
||||
variable t equal 1.1*$R
|
||||
fix_modify AtC mesh create_nodeset tube -$t $t -$t $t ${zloFE} ${zFree} units box
|
||||
fix_modify AtC mesh create_nodeset lefttube -$t $t -$t $t ${zloFE} ${zloFE} units box
|
||||
fix_modify AtC mesh create_nodeset rbc INF INF INF INF ${zhiFE} ${zhiFE} units box
|
||||
fix_modify AtC mesh create_nodeset lbc INF INF INF INF ${zloFE} ${zloFE} units box
|
||||
fix_modify AtC mesh create_nodeset top ${xhiFE} ${xhiFE} INF INF INF INF units box
|
||||
fix_modify AtC mesh create_nodeset bot ${xloFE} ${xloFE} INF INF INF INF units box
|
||||
|
||||
# boundary conditions ..................................................
|
||||
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.
|
||||
|
||||
# minimize .............................................................
|
||||
compute FSUM all reduce sum fx fy fz
|
||||
compute RSUM internal reduce sum fx fy fz
|
||||
|
||||
thermo $s
|
||||
fix_modify AtC output electrostatic_bending_dosFE 100000000 full_text binary
|
||||
fix_modify AtC output index step
|
||||
|
||||
# store original (reference) coordinates
|
||||
fix X all store/state 0 x y z
|
||||
|
||||
# NOTE not recognized as vector by paraview - due to dump2ensight
|
||||
variable uX atom x-f_X[1]
|
||||
variable uY atom y-f_X[2]
|
||||
variable uZ atom z-f_X[3]
|
||||
#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 100000 electrostatic_bending_dos.dmp id type x y z c_q v_uX v_uY v_uZ v_rho
|
||||
|
||||
reset_timestep 0
|
||||
log electrostatic_bending_dos.log
|
||||
|
||||
thermo 10 # 1 # 10
|
||||
min_modify line quadratic
|
||||
variable a equal 0
|
||||
variable i loop ${ng}
|
||||
thermo_style custom step c_Q pe v_dx v_dz f_FIX[1] f_FIX[3]
|
||||
label loop_i
|
||||
variable b equal ($i-1)*${Vg}/${ng}/${Lz}
|
||||
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # <<<ALL
|
||||
min_style cg
|
||||
min_modify line quadratic
|
||||
minimize 0 0 1000 1000
|
||||
#min_style sd
|
||||
#min_modify line backtrack
|
||||
#minimize 0 0 1000 1000
|
||||
fix_modify AtC output now
|
||||
|
||||
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
|
||||
variable Q equal c_Q
|
||||
variable ux equal ${dx}
|
||||
variable uz equal ${dz}
|
||||
variable Fx equal f_FIX[1]
|
||||
variable Fz equal f_FIX[3]
|
||||
variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
|
||||
variable EI equal ${EI}*${eV2J}*${A2m}
|
||||
print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
|
||||
|
||||
next i
|
||||
jump SELF loop_i
|
||||
Loading…
Reference in New Issue