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

Paolo Giannozzi p.giannozzi at gmail.com
Fri Mar 17 19:48:57 CET 2017


You are right, what is written in the release notes (ACE as default)
should have happened before the release but didn't (my fault).

Paolo

On Fri, Mar 17, 2017 at 7:45 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
>> >
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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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>
>
>
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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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