Install Request: Tinker-HP

[aephil]

Application: Tinker-HP

Link: https://tinker-hp.org/

Cluster: Young

Description: parallel molecular dynamics simulations on CPU/GPU using classical or machine-learning force fields

License: open source, bespoke academic non-commercial licence on GitHub site

Many thanks in advance!

[heatherkellyucl]

If using current stack, will need compilers/nvidia/hpc-sdk/22.3 not 22.9 for GPU version as issues with > 22.7.

https://github.com/TinkerTools/tinker-hp https://github.com/TinkerTools/tinker-hp/blob/master/GPU/Prerequisites.md

Spack has Tinker but not Tinker-HP presently.

[ikirker]

The Tinker-HP license states that we need prior written consent from one of the TCDC people to make Tinker-HP available to any third-party user -- which on Young is every user from an external organisation.

It does not state how this should be obtained.

[aephil]

Many thanks Ian. I believe that academic use on clusters is supposed to be covered by clause 2 ("The Software may be used beyond a local network or on a supercomputing center only if indicated by the Licensee in the Research Purpose section below.") However, I'm very happy to approach Jean-Philip Piquemal (the lead developer and Europe contact) if further clarification would be helpful. Could you let me know exactly what you'd need – would a written declaration that non-UCL Young users are not considered to be third parties for the purposes of clause 6 be sufficient?

[ikirker]

@aephil That'd be very helpful, thank you. I'm not sufficiently senior to sign off for legal things on behalf of UCL, but I think either that kind of declaration, or a clarification of the intended process, would be ideal.

With some other software, for example, we have to check in some way whether users have their own license before we can give them access to our installation of the software. It can be a little heavy on back-and-forth messaging.

It is my reading of clause 2 that it refers to, for example, you installing it yourself in your home directory on Young.

[aephil]

@ikirker I've spoken to Jean-Philip and he has confirmed that

there are no restrictions for academics and computer centers. Tinker-HP can be installed everywhere and as far as academics are involved any people can access the clusters.

In France, USA etc..., it is installed on national (shared) supercomputers etc...

So it sounds as if you don't have to check for individual users' licences etc. Does this provide enough assurance? Is an email from Jean-Philip enough? For what it's worth, I've asked whether there is anyone in charge of licencing that could put this in (more formal) writing.

Alternatively, my colleague Alston Misquitta – who will also be a user – has proposed that we sign a QMUL licence (and other institutions could of course do the same if they also wish to use this). If what Jean-Philip has said is not enough, would this system provide the documentation you need?

[ikirker]

I've sorted out the licensing, and installed the 1.2 CPU version.

module load tinker-hp/1.2/intel-2018

I'm still working out the dependencies for the GPU version.