[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
Cheers,
Ben
> 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
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Paul Benjamin Woiczikowski
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