Thanks for your reply. I had started an earlier thread under the same heading and you had replied-no other reason for using your name only. I should have continued it but it was a few weeks old.
> From: paolo.giannozzi at uniud.it > To: pw_forum at pwscf.org > Date: Wed, 12 Jun 2013 18:30:23 +0200 > Subject: Re: [Pw_forum] Parallelization > > On Tue, 2013-06-11 at 19:57 +0000, vijaya subramanian wrote: > > > Hi Paolo > > you know, there are 1605 subscribed user on the pw_forum mailing list. > Even if part of them are actually disabled, it is a lot of people. > Why do you address to me? > > Your unit cells are quite large, your cutoff is not small, and you > use spin-orbit, a feature that increases the memory footprint and > is less optimized than "plain-vanilla" calculations. In order to > run such large jobs, one needs to know quite a bit about the > inner working of parallelization, which arrays are distributed, > which are not ... The following arrays, for instance: > > > Each <psi_i|beta_j> matrix 350.63 Mb ( 5440, 2, 2112) > > are not distributed. This is the kind of arrays that causes bottlenecks. > If you have N mpi processes per node, you have N such arrays filling > the same physical memory. Reducing the number of MPI processes per node > and using OpenMP instead might be a good strategy. > > P. > -- > Paolo Giannozzi, Dept. Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130612/8b23cd4a/attachment.html
