[ase-users] Parallelization for NEB calculations in ASE

[Jens Jørgen Mortensen]

On 04/09/2015 06:14 PM, hong at physik.hu-berlin.de wrote:
> Dear Jens,
>
> I have been using the ASE package for quite a long time, I am working in
> Prof. Claudia Draxl's group at HU Berlin. We are developing the exciting
> code.
>
> We talked about the parallelization over images for NEB calculations. I
> wonder how to write such a script for our code exciting. Maybe there is a
> way to make a more general implementation in ASE for codes other than
> GPAW.
>
> You told me the idea is already somehow existing, could you show me how to
> do this in practical with some details? Thanks.

I just checked in some code that can do NEB in multiple threads. You can 
use it like this:

for n, image in enumerate(images[1:-1]):
     image.calc = Exciting(dir='image{}'.format(n), ...)
neb = NEB(images, parallel=True)
neb.interpolate('idpp')
opt = MDMin(neb, trajectory='neb.traj')
opt.run(fmax=0.05)

I have not tested it!

Jens Jørgen

> Best regards,
>
> Hong Li
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