[Wien] core2quad processor

[Gerhard Fecher]

scalapack comes usually with the mkl
check the directory where you installed the mkl

you may also play with the number of threads (environment variable OMP_NUM_THREADS) you allow the mkl to use
but don't use it together with parallel.

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Laurence Marks [L-marks at northwestern.edu]
Gesendet: Donnerstag, 18. Juni 2009 14:41
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] core2quad processor

In addition to what Stefaan said, try parallel compilation (you need a
good mpi scalapack library) and also try parallel.
For serial use in .machines
1:localnode
1:localnode
1:localnode
1:localnode

For parallel
1:localnode:4

(You may need to change localnode to whatever is relevant).
Benchmark the two; sometimes serial will be better, sometimes
parallel, do computer experiments.


On Thu, Jun 18, 2009 at 7:08 AM, Stefaan
Cottenier<Stefaan.Cottenier at ugent.be> wrote:
>
>> I recently installed wien2k_09 on my PC having core 2 quad 2.83 GHz cpu.
>> The
>> program is using only 25%cpu. Any suggestion to increase the usage of cpu.
>> Should I use parallel configuration to use all four cpu.
>
> Obviously yes. Provide a .machines file with four identical entries, and use
> the -p switch (see usersguide). Benchmark performance for 1, 2, 3 and 4
> cores: depending on your internal bandwidth, there might not be much gain in
> going from 3 to 4 cores.
>
> Stefaan
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering to study the structure of matter.
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