[DFTB-Plus-User] Number of external charges in DFTB+

Benjamin Woiczikowski p.woiczikowski at tu-bs.de
Fri Feb 13 14:27:24 CET 2009

Dear Bálint,

I have 20271 external charges.

The old DFTB code needs:
real    0m3.630s
user    0m2.332s
sys     0m0.160s

DFTB+ needs:
real    9m26.533s
user    9m10.518s
sys     0m17.637s



> Dear Ben,
> > thanks a lot for the help, it works now by setting the maximal stack size
> > to unlimited.
> >
> > The read-in of external charges is very slow compared to the old dftb. Is
> > that because we are using Intel compiler? Is there any chance to make
> > this faster?
>  No, I do not think that it would be an Intel issue. It is rather an
> input parsing issue. How many charges do you define, and how big is the
> difference between the old code and DFTB+?
>   Cheers
>     Bálint


Paul Benjamin Woiczikowski
Department of Physical and Theoretical Chemistry
Technische Universität Braunschweig
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D-38106 Braunschweig

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