Re: [Wien] supported ELPA versions?
On Mon, 2018-07-09 at 14:20 +, 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 im Auftrag von > Pavel Ondračka > 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
Re: [Wien] supported ELPA versions?
As a data point, I have had success using ELPA as far up as 2016.05.004 on WIEN2k_17 (haven't tested on the new release yet). The trick is that you have to manually copy two files from the ELPA build's 'private_modules' directory to the include directory that ELPA installs to (something like $PREFIX/include/elpa-2017.05.002): mod_blacs_infrastructure.mod test_util.mod I don't believe this works anymore in the later versions, since they changed their interface. -- Eamon On Mon, 9 Jul 2018 at 16:20, 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? > > I will keep you updated regarding the usability of newer versions, but in > the meantime you could use version 2015.11.001. > > Kind regards, > Thomas > > Von: Wien im Auftrag von Pavel > Ondračka > 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.theochem.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 > ___ 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
Re: [Wien] supported ELPA versions?
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? I will keep you updated regarding the usability of newer versions, but in the meantime you could use version 2015.11.001. Kind regards, Thomas Von: Wien im Auftrag von Pavel Ondračka 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.theochem.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
[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.theochem.tuwien.ac.at/index.html
