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

[Offermans Willem]

Dear Ask,

Thank you for your quick response. It is appreciated.

By trial and error, I already figured out that each image needs its own SocketIOCalculator and moreover its own unixsocket.

What do you mean with different port for each image?
Does ``port`` need to be used if server and client are on different machines?
Does ``socket`` need to be used if server and client are on the same machine?
Are socket and port mutually exclusive?

Parallelisation is an open issue, since I’m running on a computer cluster without mpi.
The maintainers don’t want/cannot install mpirun.

For the moment I’m running NEB on a single client in a serial fashion.

Could I parallelise over images without mpi?
It should be possible in principle, but I don’t know how to do this for now.

B.T.W. If I understand the concept correctly, the description of the SocketIOCalculator on the wiki is not correct.

See: https://wiki.fysik.dtu.dk/ase/ase/calculators/socketio/socketio.html

``Some codes can run in “driver mode” where a server provides atomic coordinates through a socket connection, and the code returns energies, forces, and stress to the server. That way the startup overhead is eliminated, and the codes can reuse and extrapolate wavefunctions and other quantities for increased efficiency.

ASE provides such a server in the form of a calculator.``

Should it be?:

``Some codes can run in “driver mode” (server mode) where a client provides atomic coordinates through a socket connection to the server, and the server returns energies, forces, and stress to the client. That way the startup overhead is eliminated, and the server can reuse and extrapolate wavefunctions and other quantities for increased efficiency. It represents a classical client server setup.

ASE provides such a server in the form of a calculator, i.e. the SocketIOCalculator.``




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<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 9 Jan 2020, at 13:16, Ask Hjorth Larsen <asklarsen at gmail.com<mailto:asklarsen at gmail.com>> wrote:

Dear Willem,

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

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