UCL-RITS
Install Request: LAMMPS with Python in version of 7 Feb 2024 or later
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
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.
This is how we'd install the CPU version: https://github.com/UCL-ARC/hpc-spack/issues/44#issuecomment-2179076165
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.
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.
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.
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.
Ticket https://myservices-arc.uk.4me.com/requests/1584885 also needs it!
The Spack stack (currently deployed on new Kathleen) has lammps/20240829.1-openmpi/gcc-12.3.0 with Python.
Once the Young+Michael stack is built for RHEL9, the intent was to build all the non-Intel parts that will build back on RHEL7 and make it available there on the current clusters.