UCL-ARC / UCL-ARC/rcps-buildscripts
Install Request: Intel OneAPI compiler 2024.2 and MPI
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Description
IN:06711429
Requested to be able to compile new NWChem.
Was asked about known good compilers:
I have used Intel Compilers 2022.2.1 and Intel MPI 2021.7.1 successfully before, although this is still a little on the older side now.
I'd rather go right for the ones in OneAPI 2024.2 which is the current release, if possible.
There is the question of whether FC, F77 and F90 should point to ifort vs ifx. Spack has gone for ifx as the default Fortran compiler in their wrappers now. It sounds like NWChem is fine with ifx, but not everything works with that yet.
Am wondering if we should have two modulefiles for this install, one in beta-modules (for genuine beta reasons) that sets the Fortran compiler environment variables to ifx. (They can always be set after loading the module in either case, and build systems may choose differently anyway).
(Note: NWChem itself will need https://nwchemgit.github.io/Compiling-NWChem.html#how-to-commodity-clusters-with-intel-omni-path for OmniPath with new GlobalArrays).
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First steps
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Research direction
No file or test is named; start by tracing the repository's existing compiler and MPI build-script or modulefile entry points. Compare the Intel OneAPI 2024.2 installation with the linked NWChem guidance, then confirm that the compiler environment variables and resulting module behavior meet the request.
Written by the indexing model from the issue text.
Assessment
- Domain
- build-system, infrastructure
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 32/100