On Fri, Sep 16, 2016 at 4:58 PM, Biswajit Santra <[email protected]> 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 <[email protected]> > 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 >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> --- >> Simone Piccinin >> CNR-IOM c/o SISSA >> Via Bonomea 265 >> 34136 Trieste >> Tel: +39-040-3787317 >> email: [email protected] >> >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > 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, fax +39-0432-558222
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