[Pw_forum] Silent Calculations

Miguel Martínez miguel.martinez at ehu.es
Sat Aug 9 12:51:14 CEST 2008

Thank you everybody for all your answers. I never thought using a
shifted grid would have an effect in the time needed for computing
phonons! I'll try and see whether this effects my calculations or not.

You'll be glad to hear that after decreasing the K_POINT mesh to 10 10
10 and tr2_ph to 1.0d-14 the code seems to be working as well as ever,
although it's taking longer than expected.



On Fri, 8 Aug 2008 22:20:29 +0200 Paolo Giannozzi
<giannozz at democritos.it> wrote:
> it depends. It seems to me unlikely that the code will spend so much
> time without doing nothing, but it is not impossible. You need an idea
> of how much time a calculation requires. Typically you should start
> with a smaller system, or with a minimal k-point grid, to get such an
> idea. Note that the phonon code is not yet well optimized in some
> cases and for large cells, so it may require some tuning work.
> If you are running in parallel, consider that the code can "hang" if
> something goes wrong on any process, sometimes in very subtle ways
> > Or are my compiled binaries just telling me I
> > should stop bothering them in August?
> this is also very likely
> > Finally, I just wanted to note that the amasses in example 15 are
> were (fixed in the cvs version)
> > seemingly wrong.
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
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Miguel Martínez Canales
   Dto. Física de la Materia Condensada
   Facultad de Ciencia y Tecnología
   Apdo. 644
   48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326

 "If you have an apple and I have an apple and
 we exchange these apples then you and I will
 still each have one apple. But if you have an
 idea and I have an idea and we exchange these
 ideas, then each of us will have two ideas."

 George Bernard Shaw 

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