[QE-users] Band calculations for 2x2x2 supercell- stops after a while

[Paolo Giannozzi]

On Fri, Feb 4, 2022 at 8:10 AM Pietro Bonfa' <pietro.bonfa at unipr.it> wrote:

>
> Do not use openMP, use MPI.
>

well, one may use OpenMP as well, but
- it is typically less efficient than MPI parallelization,
- 32 threads per MPI process are too many, and
- support for OpenMP in old versions (6.4.1) is not great

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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