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
<[email protected]
<mailto:[email protected]> 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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--
__________________________________________________________________
| 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: [email protected] |
| web: http://www.c4s.utcluj.ro/ |
|_______________________________________________________________ |
| |
| Senior Researcher |
| National Center of Scientific Research - FRANCE |
| e-mail: [email protected] |
| web: http://www.c4s.utcluj.ro/webperso/tiusan/welcome.html |
|_________________________________________________________________|
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