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 & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120517/2af4651a/attachment.htm
