[Wien] xxmr2d:out of memory / estimate memory consumption

[Laurence Marks]

If you look at the output you provided, each local copy of H and S is 3Gb.
Adding another 3Gb for luck suggests that you would need about 360 Gb,
assuming that you are only running on k-point with 36 cores.

This guess indicates that you should be OK, but do your nodes really have
10Gb/core? That would be unusually large.

Also, 36 cores is really small, a point that Peter made some time ago.
120-256.
--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Jul 4, 2023, 10:02 Ilias, Miroslav <M.Ilias at gsi.de> wrote:

> Greetings,
>
>
> I have the big system of
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22609.html
> .
>
>
> After fixing the proper openmpi compilation of wien2k I proceed further
> into the lapw1_mpi module. But here I got the error "xxmr2d:out of memory"
> for SBATCH parameters  N=1,  n=36 (that is 36 MPI threads), and
> --mem=450GB.
>
>
> Now I am looking for a method for estimating the total memory consumption,
> --mem.
>
>
> In the  TsOOQg.output1_1 file I see some info about memory spending in
> MB...Would it be please possible to estimate the SBATCH memory need from
> this info ?
>
>
>
>
> MPI-parallel calculation using    36 processors
> Scalapack processors array (row,col):   6   6
> Matrix size        84052
> Optimum Blocksize for setup 124 Excess %  0.428D-01
> Optimum Blocksize for diag  30 Excess %  0.143D-01
> Base Blocksize   64 Diagonalization   32
>          allocate H      2997.6 MB          dimensions 14016 14016
>          allocate S      2997.6 MB          dimensions 14016 14016
>     allocate spanel        13.7 MB          dimensions 14016    64
>     allocate hpanel        13.7 MB          dimensions 14016    64
>   allocate spanelus        13.7 MB          dimensions 14016    64
>       allocate slen         6.8 MB          dimensions 14016    64
>         allocate x2         6.8 MB          dimensions 14016    64
>   allocate legendre        89.0 MB          dimensions 14016    13    64
> allocate al,bl (row)         4.7 MB          dimensions 14016    11
> allocate al,bl (col)         0.0 MB          dimensions    64    11
>         allocate YL         3.4 MB          dimensions    15 14016     1
> number of local orbitals, nlo (hamilt)     1401
>       allocate YL          20.5 MB          dimensions    15 84052     1
>       allocate phsc         1.3 MB          dimensions 84052
>
> Time for al,bl    (hamilt, cpu/wall) :        24.49       24.82
> Time for legendre (hamilt, cpu/wall) :         5.19        5.21
>
>
> And lapw1.error  :
>
> **  Error in Parallel LAPW1
> **  LAPW1 STOPPED at Tue 04 Jul 2023 10:36:17 AM CEST
> **  check ERROR FILES!
> Error in LAPW1
>
> Best,
>
>
> Miro
>
>
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230704/6425f67b/attachment.htm>