[Pw_forum] Splitting phonon calculation over q point and irr

[Lorenzo Paulatto]

On Wed, May 16, 2012 at 9:58 PM, Paolo Giannozzi <giannozz at democritos.it>
 wrote:

>
> On May 15, 2012, at 23:19 , Rui Mao wrote:
>
> > Before you can split the job over q points and representations,
> > you have to copy PREFIX.save (which is generated by scf calculation)
> > to each sub directories where you want to do the ph calculation
> > separately.
> > If the system is slightly large (more 20 atoms in unit cell), the
> > PREFIX.save
> > will be several GBs
>
> if you have a parallel file system (i.e. one that is visible to all
> processors), it
> might be sufficient to create symlinks. I don't know how this stuff
> is working
> now: just guessing
>
The phonon calculation should not modify the prefix.save directory, except
when running at Gamma AND not in a grid calculation.

I have a slightly modified version of the phonon code that works in a
subdirectory whose name depends on the q-point, and never writes anything
in prefix,save, not even for Gamma. With it you can run several different
instances with the same prefix and outdir as long as the q points are
different.

If you want to test it, I should be able to send you the patch tomorrow
(today is holiday here)

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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