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Note: on LEONARDO you can find modules compiled to support GPUs and modules suitable only for CPUs. You can check the compiler in the full name of the module, where the version is specified (e.g. gromacs/2022.3--intel-oneapi-mpi--2021.10.0--oneapi–2023.2.0). Remind that modules compiled with gcc, nvhpc, cuda should be used only on the Booster partition, while modules compiled with intel oneapi are suitable for running on the DGCP partition. Please refer to the specific sections of the two partitons for more details on the available compilers: Booster Programming environment and DCGP Programming environment.
Note also that since the DCGP partition is currently in the pre-production phase, changes in the Module environment may occur. Please read the UserGuide for updates.
Spack environment
In case you don't find a software you are interested in, you can install it by yourself.
In this case, on LEONARDO we offer the possibility to use the “spack” environment by loading the corresponding module. Please refer to the dedicated section in UG2.6: Production Environment
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