Hi Daniel Whilst k-point parallelisation is not implemented in pw2wannier90, FFT grid parallelisation is. The latter should provide a speedup for a large supercell (which I’d normally expect to have few k-points but a large FFT grid).
As an aside, we do ask that everyone signs with their full name and affiliation on posts to this forum. Best wishes, Arash — Professor Arash Mostofi — www.mostofigroup.org<http://www.mostofigroup.org> Director, Thomas Young Centre @Imperial Imperial College London On 16 Nov 2020, at 19:07, Daniel Marchand <[email protected]<mailto:[email protected]>> 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 _______________________________________________ Wannier mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/wannier
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