Re: [Phonopy-users] Is there any parallel version of Phonopy

[Atsushi T. <atz...@gm...>]

Hi,

> Try phono3py. It should contain a special version of phonopy that is
> compiled with openmp, so I would assume it can run in parallel

Yes. When setup.py is called from setup3.py, openmp is enabled. You
can modify setup.py to make it enable, too.
The concurrent part is in building dynamical matrix from force
constants. For smaller unit cell, this is a trivial calculation and
the overhead to invoke openmp can be large, so simply running it
without openmp can be faster.

Togo

>
> Cheers
> Sebastian
>
> Sebastian Christensen
> PhD student
> Center for Materials Crystallography
> Department of Chemistry & iNANO, Aarhus University
> Office: 1511-318
>
> Langelandsgade 140, DK-8000 Aarhus C, Denmark
> Mail:   seb...@ch...
>
> ________________________________
> From: Eugene [rog...@ho...]
> Sent: 09 September 2015 17:12
> To: pho...@li...
> Subject: Re: [Phonopy-users] Is there any parallel version of Phonopy
>
> On 09/09/2015 05:36 PM, Houlong Zhuang wrote:
>
> Hi Atsushi,
>
> I was wondering whether there is any parallel version of Phonopy to
> calculate phonon eigenvalues.
>
>
> I suppose the answer is no. But while you are waiting for the prof. Togo to
> answer, I may assume you are in charge to calculate eigenvalues by your own
> algorithm. Phonopy allows to print dynamic matrix, then you can write an
> application to read the matrix, diagonalize, find eigenvalues and unweight
> them. Nice work for your student.
>
> Thank you.
>
> HZ.
>
>
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-- 
Atsushi Togo
http://atztogo.github.com/
atz...@gm...