[ase-users] SocketIOCalculator i.c.w. NEB

[Ask Hjorth Larsen]

Dear Willem,

Am Do., 9. Jan. 2020 um 11:50 Uhr schrieb Offermans Willem via ase-users <
ase-users at listserv.fysik.dtu.dk>:

> Dear ASE friends,
>
> Is it useful to use the SocketIOCalculator in combination with a NEB
> calculation?
>

Definitely, as long as each image has one SocketIOCalculator.


>
>
> Is it possible to use the SocketIOCalculator in combination with a NEB
> calculation?
>

Probably!  Use a different port for each image.

It could be done more conveniently by adding protocol support multiple
images on a single server (called 'beads' in i-py), but that won't happen
just now unless someone does it. :)

Things will also depend on how you want to parallelize.


>
>
> Is there any example available to describe how to use above combination?
>

No, but one would be much appreciated.

 * Write a working relaxation with socketio
 * Write/grab a working NEB with EMT
 * Try to combine the two

Best regards
Ask


>
>
>
> Met vriendelijke groeten,
> Mit freundlichen Grüßen,
> With kind regards,
>
>
> Willem Offermans
> Researcher Electrocatalysis SCT
> VITO NV | Boeretang 200 | 2400 Mol
> Phone:+32(0)14335263 Mobile:+32(0)492182073
>
> Willem.Offermans at Vito.be
>
>
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