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May 20, 2025
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CP2K uenv changelog #111

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23 changes: 16 additions & 7 deletions docs/software/sciapps/cp2k.md
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Expand Up @@ -15,14 +15,28 @@ transition state optimization using NEB or dimer method. See [CP2K Features] for
[CP2K] is provided on [ALPS][platforms-on-alps] via [uenv][ref-uenv].
Please have a look at the [uenv documentation][ref-uenv] for more information about uenvs and how to use them.

??? note "CHANGELOG"

??? note "2025.1"

* The `[email protected]:v1` uenv has been removed and replaced by `[email protected]:v2`
* The [DLA-Future] intrgration required special care by the user; without it, the performance is sub-optimal
* The DLA-Future integration has been moved to a separate `cp2k-dlaf` view
* The two views available in `[email protected]:v1` are still available, without DLA-Future: `cp2k` and `develop`
* Two new views with DLA-Future are available in `[email protected]:v2`: `cp2k-dlaf` and `develop-dlaf`
* The default BLAS/LAPACK library on [Eiger][ref-cluster-eiger] is now [OpenBLAS] (changed from Intel oneAPI MKL, oneMKL)
* Performance on some workloads is better and on others is comparable
* Brings uniformity across platforms


## Dependencies

On our systems, CP2K is built with the following dependencies:

* [COSMA]
* [Cray MPICH]
* [DBCSR]
* [DLA-Future]
* [DLA-Future] (from `[email protected]` onwards, only in `cp2k-dlaf` view)
* [dftd4] (from `[email protected]` onwards)
* [ELPA]
* [FFTW]
Expand All @@ -47,11 +61,6 @@ On our systems, CP2K is built with the following dependencies:
On the HPC platform, `CUDA_CACHE_PATH` is set to a directory under `/dev/shm` by
default.

!!! warning "BLAS/LAPACK on Eiger"

On Eiger, the default BLAS/LAPACK library is Intel oneAPI MKL (oneMKL) until `[email protected]`.
From `[email protected]` the default BLAS/LAPACK library is [OpenBLAS].

## Running CP2K

### Running on the HPC platform
Expand Down Expand Up @@ -415,7 +424,7 @@ See [manual.cp2k.org/CMake] for more details.

### DLA-Future

The `cp2k/2025.1` uenv provides CP2K with [DLA-Future] support enabled.
The `cp2k/2025.1:v2` uenv provides CP2K with [DLA-Future] support enabled, in the `cp2k-dlaf` view.
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).
This can lead to some surprising warnings and failures described below.

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