Hi Gabriel Vinicius ,

does this help?

https://www.mail-archive.com/[email protected]/msg00168.html

Essentially the error comes from one of the lapack subroutines. Do you see it consistently? Can you try to parallelise your calculation in a different way? Or run on another computer cluster?

Regards,

Roberto

Heey Roberto D'Agosta

Thank you for looking into it. This issue has been consistently occurring with this particular calc. Perhaps I'm not giving it enough thought, but running this calculation on another cluster would require starting over, as the output files are nearly 200 GB, and transferring them over would be very painful - I have been trying to not go down this road. However, I will definitely try other ways to parallelize the calculation. The downside is the computational cost of these trials - it’s way too high :(

I hope it is not on the Wannier90 code itself! I'm new to the Wannier90 code but have found online troubleshooting resources to be scarce.

Thank you again for these insights ~trully appreciated!

Best,

Gabriel Vinicius

Did you compile Wannier90 yourself or it is installed by the administrator of your cluster? Can you try different versions?

It is installed on the cluster; I just use it. I just checked the versions readily available and found:

Versions: wannier90/1.2

wannier90/3.1.0

Other possible modules matches:

wannier90-abinit

I've been using the latest version of it.

I would try

1) Ask the manager of the cluster to run the Wannier90/3.1.0 test suite to check if the compilation/installation went fine.

2) Try to run the same calculation on a different node or with different parallelization options (for example on a smaller number of processor).

3) Try to recompile the Wannier90 yourself — it is usually not a difficult task or ask help from the cluster manager to do it.

Regards,

Roberto