[ase-users] "Calculator" with client/server connectivity across machines

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What calculator do you use?
For calculators that are based on FileIO*** you can specify mpiexec with
some arguments as a command, make appropriate hosts file, use pipes for IO
or mount remote filesystem via sshfs. Probably you will have to mount the
remote directory to the same path as its location on the remote machine.

On Wed, 13 May 2020, 19:29 Andrew Logsdail via ase-users, <
ase-users at listserv.fysik.dtu.dk> wrote:

> Dear ASE-users,
>
> Recently, we have been encountering issues with system administrators when
> jobs using ASE have extensive serial compute components compare with the
> parallel executions (i.e. longer Pythonic part rather than QM energy
> calculations). The most prevalent example is when coupling with CatLearn,
> as we find that optimisation on the ML landscape can in some cases become
> much longer than QM energy calculations used to define the landscape (ML
> optimisation cost increases with number of data points).
>
> There are several possible ways this could be tackled, and one that came
> forward in our discussions recently was about running the ASE jobs on a
> local computer, and defining a calculator object capable of connecting to a
> remote client through ssh that could then submitting, wait for and analyse
> jobs, returning necessary data to the host machine for continuation of the
> scripts (as per the standard ASE calculation). I thought perhaps something
> like this would already exist but I cannot immediately see functionality
> that matches the description (the closest I think is the i-Pi sockets, but
> I think this is designed for the same machine?). Is anyone able to advise
> if such functionality does exist somewhere? And if not, is there a
> deliberate reason to avoid this kind of inter-computer connectivity? It’d
> be something we’d be interesting in investigating further if deemed
> appropriate.
>
> Thanks in advance,
>
> Andy
>
> —
>
> Dr. Andrew Logsdail
>
> School of Chemistry,
> Cardiff University,
> Main Building,
> Park Pl,
> Cardiff CF10 3AT
>
> Yr Ysgol Cemeg,
> Prifysgol Caerdydd,
> Y Prif Adeilad,
> Plas-y-Parc,
> Caerdydd,
> CF10 3AT
>
> T/F: +44 2922 510 162
> E: LogsdailA at cardiff.ac.uk
> W: http://logsdail.github.io
> @: http://www.twitter.com/a_logsdail
>
> The University welcomes correspondence in Welsh or English.
> Mae'r Brifysgol yn croesawu gohebiaeth yn Gymraeg neu'n Saesneg.
>
> Please note: I sometimes work irregular hours. I don’t expect you to read,
> action or respond out of your normal work hours.
>
>
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