Thanks, this is a small case (16 Silicon) with ONCV pseudo potential. Run with 16 processors per node and 4 nodes (64 procs in total), with nb=1,2,4,8 the results are all the same, and the ACE energies in the output file are
ACE energy -9.83550603 ACE energy -9.85593641 ACE energy -9.86091525 ACE energy -9.86195787 ACE energy -9.86217893 ACE energy -9.86222150 but with nb=16, the result is different: ACE energy -9.57847448 ACE energy -7.73229301 ========================== &control calculation='scf', outdir='./', prefix="Si8", verbosity='high', disk_io = "none" / &system ibrav=2, celldm(1)=20.526, ntyp = 1, nat=16, ecutwfc=90, input_dft = "pbe0", exx_fraction = 0.1449 exxdiv_treatment = 'gygi-baldereschi' ecutfock = 180 / &electrons electron_maxstep=600, mixing_beta=0.7, conv_thr=1.0D-8, / ATOMIC_SPECIES Si 28.0855 Si_ONCV_PBE-1.1.upf ATOMIC_POSITIONS alat Si 0 0 0 Si 0.125 0.125 0.125 Si 0.25 0.25 0 Si 0.375 0.375 0.125 Si 0.25 0 0.25 Si 0.375 0.125 0.375 Si 0 0.25 0.25 Si 0.125 0.375 0.375 Si 0.25 0.25 0.5 Si 0.375 0.375 0.625 Si 0.25 0.5 0.25 Si 0.375 0.625 0.375 Si 0.5 0.25 0.25 Si 0.625 0.375 0.375 Si 0.5 0.5 0.5 Si 0.625 0.625 0.625 K_POINTS automatic 4 4 4 0 0 0 ==================== Feng >Message: 6 >Date: Tue, 18 Jul 2017 16:59:52 +0200 >From: Paolo Giannozzi <p.gianno...@gmail.com> >Subject: Re: [Pw_forum] Band parallelization of EXX ACE in QE 6.1 >To: PWSCF Forum <pw_forum@pwscf.org> >Message-ID: > <CAPMgbCvE1LXnbzGp=2gfzqjrpjnnzfmavno9e8gxysyy9w+...@mail.gmail.com> Content-Type: text/plain; charset="utf-8" > >There are no special restrictions on band parallellization of exact >exchange, but since this has undergone a major reorganization recently, >there might be corner cases that do not work as expected. If you have a >reasonably-sized case that does not behave as expected, please submit it > >Paolo > >On Mon, Jul 17, 2017 at 11:49 PM, WF <kalamaill...@gmail.com> wrote: > >> Dear everyone, >> >> I am trying the new EXX-ACE in QE6.1 on a system consists of 215 >> atoms, and 933 electrons of spin up and 932 down, gamma point only. When no >> parallelization level is specified in the command line, it runs well. With >> ?nb 2, it runs much faster with the same result. But with ?nb 4, it gives a >> wrong result in the first iteration of EXX and everything followed is >> wrong. Is there any restriction of the band parallelization here? Thanks. > >> >> >> Best regards, >> >> Feng >> >> -------------------------------------------------- >> >> Dr. Feng Wu >> >> Postdoctoral researcher >> >> Department of Chemistry and Biochemistry >> >> University of California, Santa Cruz >> >> Phone: 831-459-2874 <(831)%20459-2874> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@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, fax +39-0432-558222 >-------------- next part -------------- >An HTML attachment was scrubbed... >URL: http://pwscf.org/pipermail/pw_forum/attachments/20170718/2b5b5754/attachment -0001.html _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum