[Wannier] pw2wannier very slow on large system

[H. Lee]

Dear Daniel:

Regarding this issue, you could try the following recent merge request:

https://gitlab.com/QEF/q-e/-/merge_requests/1176

Sincerely,

Hyungjun Lee
UT Austin

On Mon, Nov 16, 2020 at 1:08 PM Daniel Marchand <t-dmarchand at microsoft.com>
wrote:

> 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
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