[Pw_forum] Phonon computation related problem
anindya at iiita.ac.in
Sat Feb 17 19:09:09 CET 2018
Is the any scope where I can start all mode calculations simultaneously at
a time ,instead of doing this one by one.
On Wednesday, February 14, 2018, Lorenzo Paulatto <paulatz at gmail.com> wrote:
> On 02/13/2018 07:10 PM, Anindya Bose wrote:
>> I am performing a phonon calculation of a Graphene 5*5
>> supercell(consisting defects) with 32 processors but it is taking too
>> much time and the predicted time of computation can be endless.Is there
>> any other way to do such phonon calculation where all the phonon modes
>> can be computed parallely so that the computation time will be
>> minimized.The supercell having 150 phonon modes.Is there any way
>> out.Please help.
> This can be done in several ways, using phonon with images
> parallelization (automatically, as a big job with 32xn_images cpus¹) or
> using the grid parallelization scheme (by hand, as many small jobs of 32
> CPUs each²).
> However, before wasting a lot of CPU time, I would share the input file
> to verify that you are setting the input parameters optimally.
> Finally, for a large supercell doing a finite differences calculations
> can be more practical than DFPT at Gamma. There are several packages
> that promise to do it user-friendly (none does, in my opinion). The
> already mentioned phonopy, PHON by Dario Alfé, or the FD package in
> PHonon/FD (check the example)
> 1) see section 5 of
> 2) see PHonon/examples/GRID_example
>> Thanks and regards,
>> Anindya Bose,
>> Research Fellow,
>> IIIT Allahabad
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
> Lorenzo Paulatto - Paris
> Pw_forum mailing list
> Pw_forum at pwscf.org
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