[Pw_forum] espresso-6.0-beta hybrid ACE

[Biswajit Santra]

I find that in the version svn rev. 12863 the corrections suggested by
Simone is required.

In PW/src/electrons.f90 comment line numbers 1235 - 1236
In PW/src/exx.f90 comment line numbers 2825 - 2826

Best wishes,
Biswajit

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

On Fri, Sep 16, 2016 at 5:58 PM, Biswajit Santra <bishalya at gmail.com> wrote:

> 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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>>
>
>
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