Dear LAMMPS developers and users,

I would like to compute the shear viscosity with the Einstein relation as shown as equation (2) in the following article:

http://dx.doi.org/10.1063/1.1421362

To this end, I need to integration of Pxy on-the-fly for later use.

For example, I need to calculate: Integrate[pxy,0,1], Integrate[pxy,0,2], Integrate[pxy,0,3],…and use the data points for computing the slope, which is similar to calculating diffusivity with the Einstein relation.

So, besides either doing post-processing or modifying LAMMPS the source code, is there a way to do that within the input script?

Wish that I have made myself clear. Thank you for the help.

LC Liu