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lammps/examples/USER/atc/elastic/in.electrostatic_bending_dos
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in.electrostatic_bending_dos
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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
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