Error using centroid/stress/atom


I’m trying to calculate thermal conducitvity of a nanofluid using the green-kubo method.

On the compute heat/flux doc page it says it’s recommended to use centroid/stress/atom instead of stress/atom.

However, when I try that using version 29 Sep 2021 I get this error.

ERROR: KSpace style does not support compute centroid/stress/atom (…/compute_centroid_stress_atom.cpp:147)

Why am I getting this error while I’m not using any kspace style?

Log file is attached for reference
log.lammps (6.9 KB)

Best regards,
Yunes Salman

The log file clearly shows that you do use a Kspace style (pppm)

My bad. Is there a way to use pair_style lj/cut/coul/long and compute centroid/stress/atom?

You would have to program certroid stress support into those styles (pair and kspace).
For a pair potential with spherical symmetry that is not really needed (the regular stress works), but Kspace is likely tricky. From what I remember of previous discussions on the subject, is not obvious even how it would be defined.