[Wien] [Extern] Re: RAM issues in lapw1 -bands

[Coriolan TIUSAN]

Yes, it   seems to be, as extracted from 'mpiexec --version':

Intel(R) MPI Library for Linux* OS, Version 2019 Build 20180829 (id: 
15f5d6c0c)

C. Tiusan


La 28/11/2018 14:48, Laurence Marks a scris:
> 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 <http://www.numis.northwestern.edu>
>
> On Wed, Nov 28, 2018, 6:41 AM Coriolan TIUSAN 
> <coriolan.tiusan at phys.utcluj.ro 
> <mailto: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
>
>
>
>     _______________________________________________
>     Wien mailing list
>     Wien at zeus.theochem.tuwien.ac.at
>     <mailto:Wien at zeus.theochem.tuwien.ac.at>
>     https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hqhmBm1xzzLLSWiwCDEM5-88AgPQuAWqpjjkgeQxQ0E&s=Ic1P8IogZ19jRyYW3A9SMMz1JTcScuiHg-_MyQYHgSk&e=
>     SEARCH the MAILING-LIST at:
>     https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=hqhmBm1xzzLLSWiwCDEM5-88AgPQuAWqpjjkgeQxQ0E&s=Qs6yV3adPUYm3cgM6cqBMDE6gE2U403GUeMJRmCuVp4&e=
>
>
> _______________________________________________
> 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

-- 
__________________________________________________________________
|       Prof. Dr. Eng. Habil. Coriolan Viorel TIUSAN              |
|---------------------------------------------------------------  |
|                                                                 |
| Department of Physics and Chemistry                             |
| Technical University of Cluj-Napoca                             |
|                                                                 |
| Center of Superconductivity, Spintronics and Surface Science    |
| Str. Memorandumului No. 28, RO-400114 Cluj-Napoca, ROMANIA      |
|                                                                 |
|       Tel: +40-264-401-465 Fax: +40-264-592-055                 |
|                Cell: +40-732-893-750                            |
|       e-mail: coriolan.tiusan at phys.utcluj.ro                    |
|       web: http://www.c4s.utcluj.ro/                            |
|_______________________________________________________________  |
|                         	                                  |
|  Senior Researcher                                              |
|  National Center of Scientific Research - FRANCE                |
|  e-mail: coriolan.tiusan at ijl.nancy-universite.fr                |
|  web: http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html     |
|_________________________________________________________________|

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20181128/c4969ffa/attachment.html>