Install Request: LAMMPS with Python in version of 7 Feb 2024 or later

[NicoleLabrAvila]

Application: LAMMPS with Python in version of 7 Feb 2024 or later

Link: https://docs.lammps.org/Python_install.html

Cluster: Michael

Description: LAMMPS, molecular dynamics solver

License: Open source

Special versions or variants: version of 7 Feb 2024 or later (17 Apr 2024)

Ticket number: IN:00000000

[heatherkellyucl]

This one should be done via Spack as LAMMPS was already in the initial list of software we were including. The 20240207.1 version is in Spack 0.22.

[heatherkellyucl]

This is how we'd install the CPU version: UCL-ARC/hpc-spack#44 (comment)

[balston]

The old RF ticket for this is IN06678728

[balston]

I tried emailing the requestor ad this is what was automatically sent back:

This account is scheduled for deletion. It is unlikely that your message will be read.

Oxford University Nexus Email Service

There may be no urgency for this version of LAMMPS at the moment.

[balston]

The user finally got back to me and has created a ticket:

https://myservices-arc.uk.4me.com/inbox?vstate=assigned_to_my_team&q=&vname=inbox&vlayout=list#id=860392

requesting this version or later on Michael.

[balston]

I already have a build script for the basic version of 27th June 2024 using the GNU compilers. I'm running this on Michael as this may provide a working version before we deploy our initial SPACK stack on Michael.

[balston]

LAMMPS has been built and a test job submitted,

[balston]

the test job didn't work on Michael but does on Myriad so will need to check this after the Christmas and New Year break.