Actually with the default value of "ecutrho" (4*ecutwfc, suitable for norm-conserving PPs) it seems to work.
Paolo On Mon, Aug 10, 2015 at 2:01 PM, Cohen, Ronald <[email protected]> wrote: > Lowering ecutrho makes things worse not better. But I understand the > problem better. It is a problem with load balancing. This problem only > arises when R & G space division>1 . With R & G space division=1 it never > crashes in this way. However, the performance with R & G space division=4 > is astounding compared with R & G space division=1. I have 16 k-points, yet > with npool=16 it takes 74 seconds for the first k-point, and with nppol=4 > on 16 processors (R & G space division=4) it takes 16 seconds--a speedup of > 4.6 with the same number of processors! Yet 20% of the time or so R & G > space division>1 fails, presumably because of a load balancing problem. The > solution is to rebalance the R & G space divisions. Is there a developer > out there familiar with this? > > Sincerely, > > Ron > > > --- > Ronald Cohen > Geophysical Laboratory > Carnegie Institution > 5251 Broad Branch Rd., N.W. > Washington, D.C. 20015 > [email protected] > office: 202-478-8937 > skype: ronaldcohen > https://twitter.com/recohen3 > https://www.linkedin.com/profile/view?id=163327727 > > On Mon, Aug 10, 2015 at 6:15 AM, Youssef <[email protected]> wrote: > >> Dear Ronald, >> >> Strange behavior, it happens here (ggen.f90) : >> >> IF (ngm > ngm_g) CALL errore ('ggen', 'too many g-vectors', ngm) >> >> I am not QE developer, but firstly I suggest to lower ecutrho to 280 Ry >> and see!!! >> >> Youssef Aharbil, >> Laboratory of Physics and Chemistry of Materials >> Faculty of sciences Ben msik, Casablanca >> Morocco >> >> >> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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