[Pw_forum] Band parallelization of EXX ACE in QE 6.1

[Paolo Giannozzi]

There are no special restrictions on band parallellization of exact
exchange, but since this has undergone a major reorganization recently,
there might be corner cases that do not work as expected. If you have a
reasonably-sized case that does not behave as expected, please submit it

Paolo

On Mon, Jul 17, 2017 at 11:49 PM, WF <kalamaillist at gmail.com> wrote:

> Dear everyone,
>
>          I am trying the new EXX-ACE in QE6.1 on a system consists of 215
> atoms, and 933 electrons of spin up and 932 down, gamma point only. When no
> parallelization level is specified in the command line, it runs well. With
> –nb 2, it runs much faster with the same result. But with –nb 4, it gives a
> wrong result in the first iteration of EXX and everything followed is
> wrong. Is there any restriction of the band parallelization here? Thanks.
>
>
>
> Best regards,
>
> Feng
>
> --------------------------------------------------
>
> Dr. Feng Wu
>
> Postdoctoral researcher
>
> Department of Chemistry and Biochemistry
>
> University of California, Santa Cruz
>
> Phone: 831-459-2874 <(831)%20459-2874>
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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