Hi,

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

Regards,

Vinay Vaibhav

Ph.D. Student, Theoretical Physics

The Institute of Mathematical Sciences Chennai, India