[Pw_forum] Silent Calculations

Paolo Giannozzi giannozz at democritos.it
Fri Aug 8 22:20:29 CEST 2008

On Aug 8, 2008, at 11:28 , Miguel Martínez wrote:

> The calculations stalled right after the effective charges  
> calculations.
> After that, it spent 24 hours without writing anything (it needed 10
> hours to compute the effective charges). No convergence, no threshold,
> no crashes, no nothing.
> Is this behaviour normal?

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 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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