flux compensator

hello dear
this is my input script .should i use flux compensating. can anybody explain to me about flux compensator in my input script.i want to compute thermal conductivity and viscosity.
thankyou very much

variable T equal 298
variable V equal vol
variable dt equal .02 #.00000000002

variable x equal 23.41
variable y equal 23.41

variable rho equal 0.6
variable t equal 20
variable rc equal 2.5

variable p equal 200 # correlation length
variable s equal 2 # sample interval
variable d equal $p*$s # dump interval

convert from LAMMPS real units to SI

variable kB equal 1.3806504e-23 # [J/K] Boltzmann
variable kCal2J equal 4186.0/6.02214e23
variable atm2Pa equal 101325.0
variable A2m equal 1.0e-10
variable fs2s equal 1.0e-15
variable convert equal {kCal2J}*{kCal2J}/{fs2s}/{A2m} #thermal conductivity
variable convert equal {atm2Pa}*{atm2Pa}{fs2s}*{A2m}{A2m}*{A2m} #*${kCal2J}

#set up problem

dimension 3
echo screen
boundary p p p

atom_style full
bond_style harmonic #hybrid harmonic
angle_style harmonic #hybrid harmonic
kspace_style pppm 1.0e-4
read_data water.data

group hydrogen type 1
group water type 1 2
group cu type 3
group oxygen type 2

lattice fcc 3.615 #Cu lattice constant
region Cu sphere 0 0 0 3 units box
create_atoms 3 region Cu

#set group oxygen charge -1.040 #???
#set group hydrogen charge .520 #???
#set group cu charge 0.000

pair_style hybrid lj/cut/coul/long 0.1521 3.157 eam lj/cut .583 #2.8 # 3.157 # 7.5 #@ 7
pair_coeff 1 1 lj/cut/coul/long 0.0460 0.4000 #H-H epsilon sigm # 108.0e-21 32.0e-11
pair_coeff 1 2 lj/cut/coul/long 0.0836 1.7753 #O-H epsilon sigma
pair_coeff 1 3 lj/cut 0.6589 0.2117 #H-Cu epsilon sigma
pair_coeff 2 2 lj/cut/coul/long 0.1521 3.157 #O-O epsilon sigma # 0 0
pair_coeff 2 3 lj/cut 1.198 1.587 #O-Cu epsilon sigma
pair_coeff 3 3 eam cu.eam #Cu-Cu

for cu-cu bond sigma=.227 epsilon(Lj)=.583 ev # sigma=2.34 epsilon=9.4512 kcal/mol … cu eam cut off= 4.95 Ang

bond_coeff 1 450 0.9572 #O-H
angle_coeff 1 55 104.52 #H-O-H

++++++++++++++++setting+++++++++++++++++++++

neighbor 2.0 bin
neigh_modify delay 0 every 1 check yes

min_modify dmax 0.01
minimize 1.0e-8 1.0e-5 1000 3000

timestep .00000000002 #${dt}
thermo $d

velocity all create 298 4928459 rot yes dist gaussian #23482341

fix 1 hydrogen shake 1e-6 500 0 m 1.0 a 1 #for hydrogen
fix 12 water npt temp 298 298 100.0 iso 0.0 0.0 1000.0

---------- Relaxation -----------------------------------------

minimization : avoid atoms overlapping

#min_style fire

#thermo_style custom step etotal enthalpy pe press ke
#thermo_modify flush yes

run 400
reset_timestep 0

#------------------------dump--------------------------------

#dump 1 all custom 10000 dump.equilibrium. id type x y z vx vy vz

settings

Green-Kubo viscosity calculation

Define distinct components of symmetric traceless stress tensor

variable pxy equal pxy
variable pxz equal pxz #-press
variable pyz equal pyz

fix SS all ave/correlate $s $p $d &
v_pxy v_pxz v_pyz type auto file S0St.dat ave running

v_pxy v_pxx type auto file profile.gk.3d ave running

Diagonal components of SS are larger by factor 2-2/d,

which is 4/3 for d=3, but 1 for d=2.

See Daivis and Evans, J.Chem.Phys, 100, 541-547 (1994)

#variable scale equal 1.0/$tvols*dt variable scale equal {convert}/(${kB}$T)$V*s*{dt}

variable v11 equal trap(f_SS[3]){scale} variable v22 equal trap(f_SS[4])*{scale}
variable v33 equal trap(f_SS[5])
${scale}
#*******************************#thermal conductivity
compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom virial
compute flux all heat/flux myKE myPE myStress
variable Jx equal c_flux[1]/vol
variable Jy equal c_flux[2]/vol
variable Jz equal c_flux[3]/vol
fix JJ all ave/correlate $s $p d & c_flux[1] c_flux[2] c_flux[3] type auto file J0Jt.dat ave running variable scale equal {convert}/${kB}/$T/$T/$V
s*{dt}
variable k11 equal trap(f_JJ[3])
{scale} variable k22 equal trap(f_JJ[4])*{scale}
variable k33 equal trap(f_JJ[5])
${scale}

thermo_style custom step temp press v_pxy v_pxz v_pyz v_v11 v_v22 v_v33 # etotal enthalpy pe press ke # v_Jx v_Jy v_Jz v_k11 v_k22 v_k33
thermo_modify flush yes

run 40000
variable k equal (v_k11+v_k22+v_k33)/3.0
variable ndens equal count(all)/vol
print “average conductivity: $k[W/mK] @ T K, {ndens} /A^3”

variable v equal (v_v11+v_v22+v_v33)/3.0
variable ndens equal count(all)/vol
print “average viscosity: $v [Pa.s/@ T K, {ndens} /A^3”

You have to look up the work of e. brown and m. mcfly done under the supervision of r. zemeckis. There are three publications to-date, if I remember correctly.

… and it looks I made a misremebered the technical term. they used a flux capacitor.

You did somehow remember correctly. The german version
(1985) used the term "flux compensator" iirc.
(http://de.wikipedia.org/wiki/Zurück_in_die_Zukunft#Der_Fluxkompensator)

Regards

M.

You have to look up the work of e. brown and m. mcfly done under the
supervision of r. zemeckis. There are three publications to-date, if I
remember correctly.

… and it looks I made a misremebered the technical term. they used a
flux capacitor.

You did somehow remember correctly. The german version
(1985) used the term “flux compensator” iirc.

Yup, which is likely an error in translation, since the German translation for capacitor is Kondensator and not compensator.

That being said, compensator just makes more sense in this context and I guess that is why I keep mixing them up, even though I should know better.

Oh, well…