Reading fixes from restart file

Submitted by FlorianWery on Tue, 01/18/2022 - 16:18

Hello everyone

Our group developed a reactive CFD-DEM solver capable of handling micro-kinetics on a particle basis.
Therefore, surface coverages are stored particle-based and originally defined as fixes in the input file, e.g:

fix _S_ all property/atom _S_ scalar yes no no 1.0

and identically for all other surface species, but using 0.0 as an initial value since the surface starts as empty (_S_ is an empty site).
This data is then transferred to OpenFOAM where the reactions are accounted for, and mapped back to LIGGGHTS.
In LIGGGHTS dump-files written right before terminating the process, correct surface coverages are written, so everything works as expected during the first run.
However, upon trying to restart the solver, which is necessary for a larger scale case with a runtime longer than the maximum runtime on our HPC cluster, values of 0 are read from the restart for each surface specie.

Data is being read from the restart file, since we get the following notification in the log file:

fix _S_ all property/atom _S_ scalar yes no no 1.0
Resetting global state of Fix _S_ Style property/atom from restart file info
Resetting per-atom state of Fix _S_ Style property/atom from restart file info

We have not modified any LIGGGHTS-source code, only what happens at the OpenFOAM-side.
Has anyone encountered a similar issue of has more experience with reading fixes from the LIGGGHTS-restart file?

In attachment, you can find a dump-file right before terminating the job (where correct values are written) and a dump file wirtten right after restarting.

Thank you very much for any input regarding this issue

Kind regards
Florian