[Wannier] pw2wannier very slow on large system

[Daniel Marchand]

Hi Everyone,

We're having some trouble running pw2wannier on a very large system as it is running very slow. To give some comparison, we are able to finish the nscf calculation in ~4hours, while pw2wannier has not finished the first MMN: iknum step even after ~8 hours of runtime. It seems like in theory pw2wannier should be parallelizable but we found poor performance beyond a single node.

Is there anything we can do to help speed up the process? Parallelization steps to try out or common pitfalls that we could avoid?

Best,

Daniel
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20201116/208d4ecd/attachment.html>