Calculation of local heat flux


I want to calculate local heat flux by binning the simulation box along
one direction (say z) into many partitions.

Suppose my simulation box is
region box block 0 10 0 10 0 100

I want to calculate local heat current density (along x, y and z directions ) in different partitions done
along z-direction like partition 1-(0 10 0 10 0 5), partition 2-(0 10 0 10 10 15)
and so on.

Now I am doing the calculation by dumping configurations at a certain interval of time
and then analyzing those configurations externally. Although I am able to calculate the local
quantities in this way, but there are two issues. First, since my system is big,
saving configurations occupies very large space and second because of writing configurations
the simulation takes a long time to complete.

Can anyone suggest me something better than this so that calculations could be done internally,
may be by using

compute myKE all ke/atom
compute myPE all pe/atom
compute myStress all stress/atom NULL 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

and following a procedure like

compute layers all chunk/atom bin/1d z lower 0.05 units reduced
fix 2 all ave/chunk 10 100 1000 layers v_temp file profile.langevin

Vinay Vaibhav
Ph.D. Student, Theoretical Physics
The Institute of Mathematical Sciences Chennai, India