Rocky 9.6 upgrade
The operating system on all ARCHIE nodes has been upgraded from AlmaLinux 8.10 to Rocky Linux 9.6, which is a community supported rebuild of Red Hat Enterprise Linux 9.6.
Access and usage of the upgraded system will be exactly as before, except:
- many modules and software versions have been updated
- job-scripts will have to be modified accordingly
- The anaconda modules have been retired, and replaced with Miniforge (see below)
- user installed python modules and environments will have to be re-created
- A new 1024 core partition amd[01-08] containing 8x AMD 128 core nodes will be available to SL1 priority users
Anaconda/Miniforge
We are no longer using Anaconda to make python and associated environments available. This is due to recent changes in the Anaconda license.
Miniforge will now be used for this purpose (currently v25.3.0, python-3.12.10). This means
- only a minimal set of packages will be installed centrally, including
- JupyterLab (and dependencies)
- numpy
- PyTorch (and dependencies)
- scipy
- spyder
- Tensorflow(-gpu) (and dependencies)
All other additional python packages should be installed by the user. It is recommended to create python environments for this purpose. To use miniforge, load the module as follows:
module load miniforge/python-3.12.10/25.3.0
Please read the ARCHIE-WeSt Miniforge How-To.
User compiled code
Default compiler (gcc)
User compiled code will most likely need to be recompiled. The default gcc compiler on Rocky 9.6 is gcc-11.5.0. However, where possible, we have chosen to compile using a more recent version of gcc, namely gcc-14.2.1 which is available on Rocky 9.6 using the "toolset" feature.
To compile with gcc-14.2.1 you need to enable an environment where gcc-14.2.1 is set as the default compiler. This is done using the command
scl enable gcc-toolset-14 bash
Any code compiled with gcc-14.2.1 in this way will execute as normal on any of the compute nodes.
Intel compiler (and mpi, mkl)
If the Intel compiler is required, we try to use Intel OneAPI 2025.1 in the first instance. Note, that 2025.1 has the newer clang based compilers (icx, icpx, ifx) only.
module load compiler/2025.1.1
module load mpi/2021.15
module load mkl/2025.1
If the Intel classic compilers are required then the latest version we have is 2022.1. This provides icc, icpc & ifort (as well as icx, icpx & ifx):
module load compiler/2022.1.0
module load mpi/2021.6.0
module load mkl/2022.1.0
NVidia compiler
The NVidia nvcc compiler is available via the nvidia/sdk modules e.g.
module load nvidia/sdk/25.7
AMD compiler & AOCL libraries (NEW)
We now have the AMD aocc compiler installed (and the aocl high-performance numerical libraries) which may be advatageous if compiling for the new AMD EPYC-9555 (Turin) based nodes (amd[01-08]). The modules can be loaded as follows:
module load amd/aoc/aocc-5.0.0
module load amd/aocl/aocc-5.0.0/aocl-5.1.0 (for using aocl with aocc)
module load amd/aocl/gcc-14.2.1/aocl-5.1.0 (for using aocl with gcc)
See AMD Optimizing CPU Libraries (AOCL).
Fluent
If your job script contains a line like:
srun hostname -s | sort > hosts.$SLURM_JOB_ID
It needs to be modified to:
srun --mpi=pmi2 hostname -s | sort > hosts.$SLURM_JOB_ID
R/RStudio
User installed R modules will need to be reinstalled. This can be done as a user by supply the "LIB=" option to the install.packages() command. For R 4.5.1, this would be by convention $HOME/R/x86_64-pc-linux-gnu-library/4.5.1.
Firstly, make sure the directory is created:
mkdir -p ~R/x86_64-pc-linux-gnu-library/4.5.1
Secondly, set your environment to use gcc-14.2.1 (see Default compiler above)
scl enable gcc-toolset-14 bash
Then you can install a module (e.g. Rcpp) using the following:
module load R/gcc-14.2.1/4.5.1
R
R> install.packages("Rcpp",LIB="~R/x86_64-pc-linux-gnu-library/4.5.1")
Starccm+
If your job script contains a line like:
srun hostname -s | sort > hosts.$SLURM_JOB_ID
It needs to be modified to:
srun --mpi=pmi2 hostname -s | sort > hosts.$SLURM_JOB_ID
Updated modules
Module files for commercial software remain the same, however, most modules for opensource software have been updated. Below is a table showing the old modules on the left, and what they should be replaced with on the right.
You should update your jobs script to use the recommended module(s) in the second column.
If the module you use is not listed, then please complete the online form.
Retired module Recommended module
----------------------------------------------------------------------------------------------
abaqus no change
amber/intel-2022.1/22.0.lua no change
anaconda/python-3.10.9/2023.03 miniforge/python-3.12.10/25.3.0
anaconda/python-3.8.3/2020.07 miniforge/python-3.12.10/25.3.0
anaconda/python-3.8.8/2021.04 miniforge/python-3.12.10/25.3.0
anaconda/python-3.8.8/2021.05 miniforge/python-3.12.10/25.3.0
anaconda/python-3.9.7/2021.11 miniforge/python-3.12.10/25.3.0
ansys no change
apptainer/1.3.3 no change
avogadro/gcc-8.5.0/1.96.0
boost/gcc-8.5.0/1.71.0 boost/gcc-14.2.1/1.89
boost/gcc-8.5.0/1.88.0 boost/gcc-14.2.1/1.89
boost/intel-2018.2/1.67.0 boost/gcc-14.2.1/1.89
boost/intel-2020.4/1.71.0 boost/gcc-14.2.1/1.89
calculix/intel-2019.3/2.17 contact support
calculix/intel-2020.4/2.21 contact support
cfmesh/1.1.1 contact support
chimera/1.13.1 no change
comsol/6.1 no change
cp2k/intel-2020.4/8.2.0_psmp cp2k/intel-2025.1/2025.2
crest/intel-2020.4/2.12 contact support
crest/intel-2020.4/3.0.2 contact support
dnmtools/gcc-12.2.0/1.4.3 dnmtools/gcc-14.2.1/1.5.1
dorado/0.5.2 dorado/1.1.1
dorado/1.1.1 no change
epoch epoch/gcc-14.2.1/4.19.7
fftw/gcc-8.5.0/3.3.10 fftw/gcc-14.2.1/3.3.10
fftw/intel-2020.4/3.3.10 fftw/gcc-14.2.1/3.3.10
freesurfer/7.4.1 freesurfer/8.0.0
freesurfer/8.0.0 no change
gaussian/g09_D.01 no change
gaussian/g16 no change
gnuplot/5.4.0 supplied by OS
gromacs/gcc-9.5.0/2024.0 gromacs/gcc-14.2.1/2025.3
gromacs/intel-2020.4/2020.3-single gromacs/gcc-14.2.1/2025.3
gromacs/intel-2020.4/2020.6-double-plumed gromacs/gcc-14.2.1/2025.3
gromacs/intel-2020.4/2020.7-single gromacs/gcc-14.2.1/2025.3
gromacs/intel-2022.2/2022.1-single gromacs/gcc-14.2.1/2025.3
hdf5/gcc-8.5.0/1.12.1 hdf5/gcc-14.2.1/1.14.6
iboview/gcc-8.5.0/20211019 iboview/gcc-14.2.1/20211019
intel/intel-2018.2 compiler/2022.1.0
intel/intel-2019.3 compiler/2022.1.0
intel/intel-2020.4 compiler/2022.1.0
(for mpi & mkl, see "Intel Compiler" above)
java/jdk1.8.0_172 no change
java/openjdk-11.0.2 no change
julia/1.8.5 julia/gcc-14.2.1/1.11.6
lammps/intel-2020.4/02Aug2023 lammps/gcc-14.2.1/22Jul2025
lammps/intel-2020.4/23Jun2022 lammps/gcc-14.2.1/22Jul2025
lammps/intel-2020.4/29Sep2021 lammps/gcc-14.2.1/22Jul2025
lammps/intel-2022.2/29Aug2024 lammps/gcc-14.2.1/22Jul2025
lapack/gcc-8.5.0/3.8.0 lapack/gcc-14.2.1/3.12.1
maestro/2020-04 no change
matlab no change
mbdyn/gcc-8.5.0/1.7.3 mbdyn/gcc-11.5.0/20251008
miniconda/3.11.4 miniforge/python-3.12.10/25.3.0
miniconda/3.12.8 miniforge/python-3.12.10/25.3.0
miniforge/python-3.12.10/25.3.0 miniforge/python-3.12.10/25.3.0
molden/intel-2018.2/5.7 molden/intel-2022.2/7.3
namd/3.0_cuda namd/3.0.2
namd/3.0b5_cuda namd/3.0.2
namd/3.0b7_cuda namd/3.0.2
namd/intel-2020.4/2.15_mpi namd/3.0.2
namd/intel-2020.4/2.15_multicore namd/3.0.2
namd/intel-2020.4/2022-03-30 namd/3.0.2
nbo/7.0 no change
netcdf-fortran/gcc-8.5.0/4.6.1 netcdf-fortran/gcc-14.2.1/4.6.2
netcdf-fortran/intel-2018.2/4.4.4 netcdf-fortran/gcc-14.2.1/4.6.2
netcdf-fortran/intel-2020.4/4.5.4 netcdf-fortran/gcc-14.2.1/4.6.2
netcdf/gcc-8.5.0/4.6.1 netcdf/gcc-14.2.1/4.9.3
netcdf/gcc-8.5.0/4.9.0 netcdf/gcc-14.2.1/4.9.3
netcdf/intel-2020.4/4.9.0 netcdf/gcc-14.2.1/4.9.3
nvidia/cudnn/8.9.4 no change
nvidia/cudnn/cuda12/9.13.0 no change
nvidia/sdk no change
nwchem/intel-2022.1/7.2.3 contact support
ollama/0.5.4 ollama/0.9.6
ollama/0.9.5 ollama/0.9.6
ollama/0.9.6 no change
openbabel/gcc-8.5.0/2.4.1 openbabel/gcc-14.2.1/3.3.1
openblas/gcc-8.5.0/0.3.21 openblas/gcc-14.2.1/0.3.30
openfoam/gcc-8.5.0/v7 openfoam/intel-2022.2/v9 or openfoam/gcc-14.2.1/v13
openfoam/gcc-8.5.0/v9 openfoam/intel-2022.2/v9 or openfoam/gcc-14.2.1/v13
openfoam/gcc-8.5.0/v1906 openfoam/gcc-14.2.1/v2506
openfoam/gcc-8.5.0/v2012 openfoam/gcc-14.2.1/v2506
openfoam/intel-2020.4/v8 openfoam/intel-2022.2/v9 or openfoam/gcc-14.2.1/v13
openfoam/intel-2022.2/v10 openfoam/gcc-14.2.1/v13
openfoam/intel-2022.2/v12 openfoam/gcc-14.2.1/v13
openfoam/intel-2022.2/v2206 openfoam/gcc-14.2.1/v2506
openfoam/intel-2022.2/v2412 openfoam/gcc-14.2.1/v2506
openmpi/gcc-6.5.0/4.1.1 openmpi/gcc-14.2.1/4.1.8
openmpi/gcc-8.5.0/4.1.1 openmpi/gcc-14.2.1/4.1.8
openmpi/gcc-8.5.0/4.1.6 openmpi/gcc-14.2.1/4.1.8
openmpi/intel-2020.4/1.4.5 openmpi/gcc-14.2.1/4.1.8
openmpi/gcc-8.5.0/cuda-12.4/4.1.1 contact support
orca/5.0.4 orca/6.1.0
orca/6.0.0 orca/6.1.0
orca/6.0.1 orca/6.1.0
orca/6.1.0 no change
ovito/3.7.0 ovito/3.14.1
ovito/3.13.1 ovito/3.14.1
paraview/5.10.0 paraview/6.0.0
paraview/6.0.0 no change
petsc/gcc-8.5.0/3.16.3 contact support
petsc/intel-2020.4/3.19.4 contact support
precice/intel-2020.4/2.5.0 contact support
precice/intel-2022.2/3.2.0 contact support
R/gcc-8.5.0/4.1.2 R/gcc-14.2.1/4.5.1
R/gcc-8.5.0/4.3.1 R/gcc-14.2.1/4.5.1
R/gcc-8.5.0/4.4.1 R/gcc-14.2.1/4.5.1
R/intel-2020.4/3.6.1
RStudio/2023.06.1 R/RStudio-2025.05.1
rosetta/gcc-8.5.0/3.15 rosetta/gcc-14.2.1/3.15
rust/1.85.1 no change
star-ccm/16.04.007-r8 starccm/16.04.007-r8 (or latest)
star-ccm/16.06.010-r8 starccm/16.06.010-r8 (or latest)
star-ccm/17.02.007-r8 starccm/17.02.007-r8 (or latest)
star-ccm/17.06.007-r8 starccm/17.06.007-r8 (or latest)
star-ccm/18.02.008-r8 starccm/18.02.008-r8 (or latest)
star-ccm/18.06.006-r8 starccm/18.06.006-r8 (or latest)
star-ccm/19.04.009-r8 starccm/19.04.009-r8 (or latest)
star-ccm/20.02.008-r8 starccm/20.02.008-r8
vasp/intel-2020.4/6.4.2 vasp/intel-2022.2/6.4.2
vaspkit/1.5.1 no change
vesta/3.5.7 (gtk2) no change
vesta/3.5.8 (gtk3) no change
visit/3.2.2 visit/3.4.2
visit/3.4.2 no change
vmd/1.9.4 no change
vscode/1.83.1 vscode/1.103.2
vscode/1.88.1 vscode/1.103.2
vscode/1.97.2 vscode/1.103.2
xtb/intel-2020.4/6.4.1 xtb/6.7.1
xtb/6.7.1 no change