[Wien] supported ELPA versions?

[Pavel Ondračka]

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-bounces at zeus.theochem.tuwien.ac.at> im Auftrag von
> Pavel Ondračka <pavel.ondracka at email.cz>
> Gesendet: Montag, 09. Juli 2018 15:26
> An: wien at 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
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