[DFTB-Plus-User] OpenMP parallelistaion

[Balint Aradi]

Dear Donglai,

>  For example, We have a 32 processors's ia64 shared memory servers(SGI altix 3500). We do have intel's latest version of icc, ifort and mkl on that server, which is openmp capable. We also have some experience on openmp programming. How to implement the openmp parallelization in dftb+? Install and recompile it again? or just set the OMP_NUM_THREADS to 4(for example we need 4 thread), or use some options(dftb+ -n 4)?

  I can not comment on the SGI machines, since I have no access to them.
However, here on the 64 bit Intel machines (x86_64) it works the following:

  DFTB+ must be compiled using the -openmp flag and linked with MKL.
Then, you set the environment variable OMP_NUM_THREADS to the desired
number of threads, and start DFTB+ as normal. If you look on the
process, you will see, that it spawns the desired amount of threads.

> I could not send to dftb-plus-user at dftb-plus.info, here is the undelivered returned email head: just for your reference.

  Posting to the mailing list should work now.


  Best regards,

     Bálint

-- 
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Bálint ARADI, Ph.D.
Bremen Center for Computational Materials Science, University of Bremen
Room 3.10, Building TAB (A), Am Fallturm 1, 28359 Bremen, Germany
Tel.: +49 421 218 7421, Fax: +49 421 218 4764
Web: http://www.bccms.uni-bremen.de/de/mitarbeiter/b_aradi/
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