[Wien] RAM issues in lapw1 -bands

[Laurence Marks]

Are you using mpi? If so, what flavor?

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2018-November/028824.html

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Nov 28, 2018, 6:41 AM Coriolan TIUSAN <
coriolan.tiusan at phys.utcluj.ro wrote:

> Dear wien2k users,
>
> I am running wien 18.2 on Ubuntu 18.04 , installed on a HP station:
> 64GB,  Intel® Xeon(R) Gold 5118 CPU @ 2.30GHz × 48.
>
> The fortran compiler/math library are ifc and intel mkl library. For
> parallel execution I have MPI+SCALAPACK, FFTW.
>
> For parallel execution  (-p options +.machines), I have dimensioned
> NMATMAX/NUME according to user guide. Therefore, standard calculations
> in SCF loops turn well, without any memory paging issues, about 90% of
> physical RAM being used.
>
> However, in supercells, once getting case.vector files,  when
> calculating bands (lapw1c -bands  -p) with fine k structure (e.g. above
> 150-200k on line X-G-X), necessary because I am looking to small Rashba
> shifts at metel-insulator interfaces...all available physical memory
> plus a huge amount of swap (>100G) are filled/used...
>
> Any suggestion/ideea for overcoming this issue...without adding
> additional RAM?
>
> Why in lapw1 -p for selfonsistance memory looks enough while with switch
> -band overload memory?
>
> With thanks in advance,
>
> C. Tiusan
>
>
>
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