[Pw_forum] Splitting phonon calculation over q point and irr
ruimao20 at gmail.com
Thu May 17 17:27:58 CEST 2012
Hi Dr. Lorenzo Paulatto,
Thank you for your reply.
I am glad to run some tests on the modified version of phonon code.
Please let me know how to compile it when you send me the patch.
On Thu, May 17, 2012 at 4:38 AM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:
> On Wed, May 16, 2012 at 9:58 PM, Paolo Giannozzi <giannozz at democritos.it>
>> 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
> If you want to test it, I should be able to send you the patch tomorrow
> (today is holiday here)
> 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
> Pw_forum mailing list
> Pw_forum at pwscf.org
Department of Electrical and Computer Engineering (ECE)
North Carolina State University (NCSU)
Raleigh, NC, 27606
Email: rmao at ncsu.edu
Email: ruimao20 at gmail.com
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