[Pw_forum] Hybrid calculation with ACE in QE v.6.1

[Taylor Barnes]

Hi Mohammed,

   Good to hear that it is working now.  If you start running EXX
calculations with large numbers of MPI tasks, be sure to use band groups in
order to obtain good performance.

Best,
Taylor

On Fri, Mar 17, 2017 at 1:45 PM, Mohammed Khalafalla <mahk74 at gmail.com>
wrote:

> Dear Paolo,
> Thank you. Compiling with option -D__EXX_ACE ruled out the problem. I
> suggest to append this info to the release note for v.6.1 as currently it
> indicates that ACE is activated by default.
> Regards
>
>
> On 17 March 2017 at 20:29, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
>
>> You need to activate ACE by compiling with option -D__EXX_ACE.
>>
>> I also noticed some slowdown after some recent major changes, but
>> didn't take it seriously, since execution times on the HPC machine I
>> used for testing tend to be quite stochastic
>>
>> Paolo
>>
>> On Fri, Mar 17, 2017 at 5:49 PM, Mohammed Khalafalla <mahk74 at gmail.com>
>> wrote:
>> > Dear all,
>> > I found that the hybrid calculation in QE version 6.1 to be slower than
>> that
>> > in v. 6. Kindly attached attached herewith the outputs from both
>> versions.
>> > Would this be due to ACE implementation in v.6.1?
>> > Regards,
>> > M. A. H. Khalafalla
>> > Taibah University
>> > Dept of Physics
>> > KSA
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
>> <+39%200432%20558222>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170317/779f4de4/attachment.html>