[Wannier] Plans for parallel version?

[Jonathan Yates]

On 8 Apr 2013, at 10:47, Nick Papior Andersen wrote:

> 
> Dear,
> 
> I have tried searching for whether it is envisioned to do a parallel version (not just library openmp parallelization) of the code in the archive, to no avail.
> 
> So, are there any plans of implementing an MPI, MPI/OpenMP hybrid or full OpenMP, parallel version of the program?

Dear Nick,

 The 2.0 version of Wannier90 is in its final stages before release - this will offer MPI parallelism for the calculation of properties ie distributing energies or kpoints for spectral properties. However, we have not attempted to parallelise the core disentanglement and wannierisation routines.

 Personally, I've always felt that some sort of shared memory parallelisation would make more sense than a full distributed memory MPI implementation. Even for a big systems the memory requirements are rather small and there is not an obvious way to distribute the data. It would be an interesting problem to address. The main reason we haven't looked at this more seriously is simply lack of time. If you, or anyone else, have ideas about this, Arash and I would be happy to discuss further.

 Yours
  Jonathan





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