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What's new on MeluXina

SLURM & ParaStation

2022-11-24: Upgrade to psmgmt 5.1.52-5

psmgmt has been upgraded to version 5.1.52-5 with some of the following bug fixes:


  • Bugfix: prevent segfault due to late REQUEST_LAUNCH_TASKS message. This fix prevent large scale jobs from hanging.
  • Bugfix: prevent psslurm from segfault by tracking init of basic configuration.

For a full list of changes since psmgmt 5.1.52-2 please see psmgmt Change log.

2022-11-14: Upgrade to SLURM 22.05.5

SLURM has been upgraded from 21.08.8-2 to 22.05.5, a major new version with additional functionality, security fixes and also breaking changes.


Highlighted change in this release that may impact your jobs: srun will no longer read in SLURM_CPUS_PER_TASK. This means you will explicitly have to specify --cpus-per-task (or -c) in your srun calls, or set the new SRUN_CPUS_PER_TASK environment variable get the correct result.

For a full list of changes since SLURM 21.08.8-2 please see the SchedMD SLURM release notes. Note that not all updates may apply to MeluXina, as the job launcher daemon on the compute nodes is not the upstream slurmd.

Software stacks

2023-01-15: 2022.1 software stack set as default

The 2022.1 software stack announced and installed on MeluXina in mid November 2022 is now the default stack in on the compute nodes. For details into the new tools available vs the previous release please see the notice below.

You can still use the previous production software stack by using module load env/release/2021.3 in your job scripts.


The myquota tool (v0.3.1) for monitoring the usage of your resource allocations is now available on compute nodes through the module system, and loaded by default.

2022-11-14: New 2022.1 software stack release

A new MeluXina User Software Environment release is now available: version 2022.1.


Until 14 January 2023 try the new release by using module load env/release/2022.1 in your job scripts.


The previous stable release 2021.3 is kept as default on MeluXina during a transition period until 14 January 2023. On 15 January, the 2022.1 release will become default in your jobs on MeluXina. To keep using the deprecated software stack, use module load env/release/2021.3. Please use the 2022.1 release in the transition period and let us know of your impressions and any problems by contacting our service desk. All staging software stacks will be cleaned and not be accessible from 15 January 2023.

The new 2022.1 software stack release brings new versions of most tools, build on latest compiler toolchains. Highlights in this release:

  • Compilers: AOCC 3.2, GCC 11.3, Intel 2022.1, NVIDIA HPC SDK / NVHPC 22.7
  • Languages: Python 3.10.4, R 4.2.1, Julia 1.8.2, Go 1.19.1
  • Performance Engineering: ARM Forge 22.0.4, Scalasca 2.6, AMD-uPROF 3.6.449
  • MPI, parallelization & acceleration: OpenMPI 4.1.4 (with hcoll 4.7.3202, xpmem 2.6.5-36 and knem 1.1.4), CUDA 11.7, TBB 2021.5, PETSc 3.18, Kokkos 3.6.01, cuDNN, NCCL 2.12.12
  • Data science: JupyterHub 2.3.1, JupyterLab 3.2.8
  • AI, Machine Learning, Deep Learning: PyTorch 1.12, Tensorflow 2.9.1, Keras 2.9, Horovod 0.26.0, Spark 3.3.0
  • Physics & chemistry: GROMACS 2022.3, NWChem 7.0.2, NAMD 2.14, LAMMPS 23Jun2022, QuantumESPRESSO 7.1, ORCA 5.0.3, DualSPHysics: 5.0.175, QUDA 1.1.0
  • CFD: OpenFOAM 9/v2206
  • Visualisation & computer vision: ParaView 5.10.1, VMD 1.9.4a57, OpenCV 4.6
  • API interaction and data transfer: aws-cli 2.7.1, s3cmd, aria2 1.36.0
  • Quantum simulators: QSimCirq 0.14.0
  • Container systems: Singularity-CE 3.10.2