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RMelimsimberg
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CP2K uenv changelog (#111)
Co-authored-by: Mikael Simberg <[email protected]>
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docs/software/sciapps/cp2k.md

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@@ -15,14 +15,28 @@ transition state optimization using NEB or dimer method. See [CP2K Features] for
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[CP2K] is provided on [ALPS][platforms-on-alps] via [uenv][ref-uenv].
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Please have a look at the [uenv documentation][ref-uenv] for more information about uenvs and how to use them.
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??? note "Changelog"
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??? note "2025.1"
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* The `[email protected]:v1` uenv has been removed and replaced by `[email protected]:v2`
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* The [DLA-Future] integration required special care by the user; without it, the performance is sub-optimal
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* The DLA-Future integration has been moved to a separate `cp2k-dlaf` view
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* The two views available in `[email protected]:v1` are still available, without DLA-Future: `cp2k` and `develop`
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* Two new views with DLA-Future are available in `[email protected]:v2`: `cp2k-dlaf` and `develop-dlaf`
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* The default BLAS/LAPACK library on [Eiger][ref-cluster-eiger] is now [OpenBLAS] (changed from Intel oneAPI MKL, oneMKL)
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* Performance on some workloads is better and on others is comparable
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* Brings uniformity across platforms
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## Dependencies
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On our systems, CP2K is built with the following dependencies:
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* [COSMA]
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* [Cray MPICH]
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* [DBCSR]
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* [DLA-Future]
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* [DLA-Future] (from `[email protected]` onwards, only in `cp2k-dlaf` view)
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* [dftd4] (from `[email protected]` onwards)
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* [ELPA]
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* [FFTW]
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On the HPC platform, `CUDA_CACHE_PATH` is set to a directory under `/dev/shm` by
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default.
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!!! warning "BLAS/LAPACK on Eiger"
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On Eiger, the default BLAS/LAPACK library is Intel oneAPI MKL (oneMKL) until `[email protected]`.
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From `[email protected]` the default BLAS/LAPACK library is [OpenBLAS].
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## Running CP2K
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### Running on the HPC platform
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### DLA-Future
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The `cp2k/2025.1` uenv provides CP2K with [DLA-Future] support enabled.
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The `cp2k/2025.1:v2` uenv provides CP2K with [DLA-Future] support enabled, in the `cp2k-dlaf` view.
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The DLA-Future library is initialized even if you don't [explicitly ask to use it](https://manual.cp2k.org/trunk/technologies/eigensolvers/dlaf.html).
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This can lead to some surprising warnings and failures described below.
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