On Mon, 2018-07-09 at 14:20 +0000, Ruh, Thomas wrote: > Dear Pavel, > > we used the ELPA version 2015.11.001 for implementation. There this > module is still present - apparently there was a change of the > interface between this version and the newer ones. > I will look into getting the newest ELPA working with WIEN2k, > however, at the moment, I am having problems even compiling the > newest ELPA version on our system. Did the installation work for you > without problem?
Dear Thomas, I had the 2017.05.003 and 2018.05.001 packages already available on my system, thats why I tried with them in the first place. However a quick compile of the 2018.05.001 version works fine (I tested only MPI version, no OMP or GPU stuff though). What problems do you see? > I will keep you updated regarding the usability of newer versions, > but in the meantime you could use version 2015.11.001. Thanks, 2015.11.001 compiles fine, but now I'm seeing some: Operating system error: Cannot allocate memory Allocation would exceed memory limit which is strange since this is with the mpi-benchmark which doesn't need that much memory in the first place (and I'm only starting testing now with few processes on a single node and with >50GB free memory so memory pressure seems unlikely, with scalapack only it uses <10% of available memory. I checked the ulimit as an obvious suspect but it is set to unlimited, will need to dug into the code to see how much memory it actually wants... Best regards Pavel > Kind regards, > Thomas > ________________________________________ > Von: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> im Auftrag von > Pavel Ondračka <pavel.ondra...@email.cz> > Gesendet: Montag, 09. Juli 2018 15:26 > An: wien@zeus.theochem.tuwien.ac.at > Betreff: [Wien] supported ELPA versions? > > Dear Wien2k mailing list, > > what is the recommended ELPA version? I've tried the 2017.05.003 and > 2018.05.001 versions with no luck (missing > mod_blacs_infrastructure.mod > file). > > Best regards > Pavel > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.th > eochem.tuwien.ac.at/index.html > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.th > eochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
