[DFTB-Plus-User] OpenMD calculation

[Balint Aradi]

Dear Dongwook,

> Dear Balint,
>  
>   I tried to run the parallel MD calculation.
>   When I compiled dftb+, I used ifort version 9.1 and mkl version 8.1
> with -openmp option.
>   And when I submit the job, I set OMP_NUM_THREADS as 2.
>   But, when the job ran, it didn't seem to take 2 cpus.

  Your procedure seems to be correct to me, so that should work.
Eventually make sure, that you are exporting OMP_NUM_THREADS (using
setenv or export) not just setting it. Also make sure, that the tool you
use for watching the process parameters is really showing you the
threads separately. If you use for example the tool "top", you should
switch it to threaded view ('H'), otherwise you won't see the threads.

  Hope this helps.

    Regards,

       Bálint


-- 
========================================================================
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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