666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
165 lines
5.2 KiB
Plaintext
165 lines
5.2 KiB
Plaintext
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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boundary s s f
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# read in CNT
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read_data min_CNT_dos.data
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set group all charge 0
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lattice diamond 3.6
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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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compute q all property/atom q
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compute Q all reduce sum c_q
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# PARAMETERS-----------------------------
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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 Lx equal xhi-xlo
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variable L equal zhi-zlo
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variable zTip equal zhi-3.5
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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 Vb equal 0.1
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variable Vg equal 0.15
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variable V0 equal 1. # 2.
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print "bias voltage ${Vb}, gate voltage ${Vg}"
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variable ng equal 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 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 10
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set group all image 0 0 0
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compute CM TIP com
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thermo_style custom step c_Q etotal c_CM[1] c_CM[3]
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#minimize 0 0 1000 1000
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#write_restart min_CNT_dos.rst
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run 0
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#EXIT
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variable L equal c_CM[1]
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variable Lx equal $L
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variable dx equal c_CM[1]-${Lx}
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variable L equal c_CM[3]
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variable Lz equal $L
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variable dz equal c_CM[3]-${Lz}
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print "initial ${Lx} ${Lz} "
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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
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thermo 100
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# coupling ............................................................
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fix AtC internal atc electrostatic CNT_electrostatic2.mat
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fix_modify AtC omit atomic_charge
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#fix_modify AtC internal_quadrature off ## NOTE active -> error
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# note weights don't affect phi or f i.e. they divide out
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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 source_integration atom
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fix_modify AtC atom_element_map eulerian 1
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fix_modify AtC control momentum none # flux
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fix_modify AtC mesh create ${nx} 1 ${nz} feRegion f p f
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# node sets ............................................................
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variable t equal 1.1*$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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# minimize .............................................................
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compute FSUM all reduce sum fx fy fz
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compute RSUM internal reduce sum fx fy fz
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thermo $s
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fix_modify AtC output electrostatic_bending_dosFE 100000000 full_text binary
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fix_modify AtC output index step
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# store original (reference) coordinates
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fix X all store/state 0 x y z
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# NOTE not recognized as vector by paraview - due to dump2ensight
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variable uX atom x-f_X[1]
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variable uY atom y-f_X[2]
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variable uZ atom z-f_X[3]
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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 100000 electrostatic_bending_dos.dmp id type x y z c_q v_uX v_uY v_uZ v_rho
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reset_timestep 0
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log electrostatic_bending_dos.log
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thermo 10 # 1 # 10
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min_modify line quadratic
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variable a equal 0
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variable i loop ${ng}
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thermo_style custom step c_Q pe v_dx v_dz f_FIX[1] f_FIX[3]
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label loop_i
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variable b equal ($i-1)*${Vg}/${ng}/${Lz}
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fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # <<<ALL
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min_style cg
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min_modify line quadratic
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minimize 0 0 1000 1000
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#min_style sd
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#min_modify line backtrack
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#minimize 0 0 1000 1000
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fix_modify AtC output now
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# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
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variable Q equal c_Q
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variable ux equal ${dx}
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variable uz equal ${dz}
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variable Fx equal f_FIX[1]
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variable Fz equal f_FIX[3]
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variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
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variable EI equal ${EI}*${eV2J}*${A2m}
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print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
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next i
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jump SELF loop_i
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