UCL-ARC / UCL-ARC/rcps-buildscripts

Install Request: Intel OneAPI compiler 2024.2 and MPI

Open
#581 16 comments 0 reactions 0 assignees View on GitHub

Nobody has claimed this yet.

App install Done? Young
Dominant language
Shell
Stars
42
Forks
26
PR merge metrics
No merged PRs in 30d

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).

Contributor guide

No contributing guide indexed for this repository

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

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

Get new issues in your inbox

A short digest of beginner-friendly GitHub issues.