[Pw_forum] espresso-6.0-beta hybrid ACE

[Biswajit Santra]

Dear Paolo,

Thanks you very much.

Does the svn rev. 12863 already contain the correction suggested by
Simmone? I found that those lines are uncommented.

I used the flag  -D__EXX_ACE in DFLAGS, so all files were compiled with
this flag. I did not see any error in the compilation. Inside the output of
the job I ran I do see the ACE is called. E-ACE is printed and the
cpu timings in the related subroutines are also  printed.
     aceupdate    :      1.04s CPU      1.31s WALL (      72 calls)
     vexxace      :     32.13s CPU     34.44s WALL (    1062 calls)
     aceinit      :    431.72s CPU    587.74s WALL (      72 calls)

Best wishes,
Biswajit

Biswajit Santra
Mobile: +1-609-227-9202
http://www.princeton.edu/~bsantra/

On Fri, Sep 16, 2016 at 4:26 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

>
> On Fri, Sep 16, 2016 at 4:58 PM, Biswajit Santra <bishalya at gmail.com>
> wrote:
>
>>
>> So far, I just did one test calculation with ACE. I did not see any
>> significant change in the computational time. Could you tell me what is
>> your experience in this regard?
>>
>
> it is definitely faster. Please verify that ACE is really compiled:
> contrary to what I said, you need to compile with option __ACE_EXX
> electrons.f90 and h_psi.f90 in addition to exx.f90. The svn version already
> contains fixes for the parallel case.
>
> Paolo
>
>>
>> Best wishes,
>> Biswajit
>>
>>
>> Biswajit Santra
>> Mobile: +1-609-227-9202
>> http://www.princeton.edu/~bsantra/
>>
>> On Fri, Sep 16, 2016 at 3:23 AM, Simone Piccinin <piccinin at iom.cnr.it>
>> wrote:
>>
>>> Dear Biswajit,
>>>
>>> I'm testing ACE in QE6.0-beta too, and I noticed the total energy
>>> changes with the number of pools.
>>> I contacted Ivan Carnimeo here at SISSA, the guy who coded ACE, and it
>>> turns out there's a bug.
>>>
>>> You need to comment these 2 lines:
>>>
>>> CALL mp_sum( exxenergyace, intra_bgrp_comm)
>>> CALL mp_sum( exxenergyace, inter_pool_comm )
>>>
>>> inside exxenergyace, as well as:
>>>
>>> CALL mp_sum( eexx, intra_bgrp_comm)
>>> CALL mp_sum( eexx, inter_pool_comm )
>>>
>>> inside aceinit.
>>>
>>> I did not yet test whether these changes give a npoool-independent total
>>> energy.
>>>
>>> Best regards,
>>> Simone
>>>
>>>
>>> On Sep 14, 2016, at 22:21 PM, Biswajit Santra wrote:
>>>
>>> Hello,
>>>
>>> I find that Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid
>>> functionals is implemented in the espresso-6.0-beta version.
>>>
>>> I am interested in using/testing this functionality. Is it possible to
>>> provide the necessary keywords related to ACE or the place to find it?
>>>
>>> Thank you very much.
>>>
>>> Best wishes,
>>> Biswajit
>>>
>>> Biswajit Santra
>>> Mobile: +1-609-227-9202
>>> http://www.princeton.edu/~bsantra/
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>>
>>> ---
>>> Simone Piccinin
>>> CNR-IOM c/o SISSA
>>> Via Bonomea 265
>>> 34136 Trieste
>>> Tel: +39-040-3787317
>>> email: piccinin at iom.cnr.it
>>>
>>>
>>
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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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