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To view available Quantum Espresso HPC modules that are currently installed on the cluster:

module avail -l quantumespresso
- Package/Alias -----------------------.- Versions --------.- Last mod. -------
/cm/shared/modulefiles:
quantumespresso/7.2                                         2023/10/03 11:06:24

To load Quantum Espresso the following commands can be entered:

module purge

module load gcc/11.3.0 quantumespresso/7.2

source /gpfs/sharedfs1/admin/hpc2.0/apps/quantumespresso/7.2/spack/share/spack/setup-env.sh

spack load quantum-espresso

It is possible that the SPACK package manager find need to find the loaded gcc/11.3.0 modules and add gcc/11.3.0 to the available compiler list within the SPACK environment.

To have SPACK find gcc/11.3.0 or any other loaded gcc version on HPC, the following command would need to be entered: (after sourcing the quantumespresso setup-env.sh file above)

spack compiler find

For further information about the Spack Package Manager, please see the SPACK knowledge base article located here:

Spack Package Manager

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