On Thu, Oct 22, 2020 at 4:36 PM lorenzo bastonero < lorenzo.baston...@edu.unito.it> wrote:
> I need to calculate several bands (i.e. 8000) for GW calculations. it's not "several bands", it's "a lot of bands". QE is not optimized for such a case (and I don't think it will ever be). The printout of the amount of RAM is not meant to give a reliable estimate but just an order of magnitude Paolo > Running on 2 nodes with npool 2, the dynamical RAM per process is above > 16Gb. I tried out with npool 1, but I encountered the error "S matrix not > positive definite”. I decided then to try with 4 nodes and npool 2 with the > option diago_david_ndim='2', then the dyn RAM/process is 14.97Gb, so it has > to work now. But the calculation stops without the “CRASH” file and in the > output I got "2 total processes killed (some possibly by mpirun during > cleanup)”. In the slurm-output there are several segmentation fault error > messages. > I also discussed the problem with my supervisor but we are puzzled. > > Any suggestions on what to do? > > You’ll find attached the main outputs. > > Thanks for your precious time. > > Kind regards, > > Lorenzo Bastonero > > > -- > ------------------------ > > > > Indirizzo istituzionale di posta elettronica > degli studenti e dei laureati dell'Università degli Studi di > TorinoOfficial > University of Turin email address for students and graduates > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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