diff --git a/docs/software/sciapps/cp2k.md b/docs/software/sciapps/cp2k.md index 3ba29f61..1dd51bf6 100644 --- a/docs/software/sciapps/cp2k.md +++ b/docs/software/sciapps/cp2k.md @@ -15,6 +15,20 @@ 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 `cp2k@2025.1:v1` uenv has been removed and replaced by `cp2k@2025.1:v2` + * The [DLA-Future] integration 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 `cp2k@2025.1:v1` are still available, without DLA-Future: `cp2k` and `develop` + * Two new views with DLA-Future are available in `cp2k@2025.1: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: @@ -22,7 +36,7 @@ On our systems, CP2K is built with the following dependencies: * [COSMA] * [Cray MPICH] * [DBCSR] -* [DLA-Future] +* [DLA-Future] (from `cp2k@2025.1` onwards, only in `cp2k-dlaf` view) * [dftd4] (from `cp2k@2025.1` onwards) * [ELPA] * [FFTW] @@ -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 `cp2k@2024.3`. - From `cp2k@2025.1` the default BLAS/LAPACK library is [OpenBLAS]. - ## Running CP2K ### Running on the HPC platform @@ -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.