[DFTB-Plus-User] OpenMD calculation

Dongwook Kim dwkim.palm at gmail.com
Wed Sep 26 16:24:59 CEST 2007


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.
  So, I wonder what I missed.
  Any comments are welcome.
  Thanks in advance,

  regards,

Dongwook

On 9/26/07, Balint Aradi <balint.aradi at bccms.uni-bremen.de> wrote:
>
> Dear Dongwook,
>
> as indicated in the manual you can specify the unit for the timesteps
> (ps,au,..etc.). If you don't do it explicitely, atomic units are used.
> The same for the temperature. You can specify the unit (energy) for the
> temperature. If you don't do that, atomic units are assumed.
>
>   Best regards,
>
>     Bálint
>
>
> Ps. Please post your questions in the future to the DFTB+-User list.
>
> Dongwook Kim wrote:
> > Dear Balint,
> >
> >   I'm trying to run some test MD simulation with naphthalene.
> >   In input file, what's the unit of the MD time step?
> >   When I set it as "1.0" then calculation just stops at the second step
> and
> >   when I set as "1.0e-15" then molecules do not move.
> >   And what's the unit of temperature?
> >   Thanks in advance,
> >
> > Dongwook
> >
> > --
> > Dongwook Kim, Ph. D.
> > School of Chemistry and Biochemistry
> > Georgia Institute of Technology
> > 901 Atlantic Dr. NW.
> > Atlanta, GA 30332-0400
> > e-mail : dongwook.kim at chemistry.gatech.edu
> > <mailto:dongwook.kim at chemistry.gatech.edu>,
> > palm at postech.ac.kr <mailto:palm at postech.ac.kr>
>
> --
> ========================================================================
> 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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>
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