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Jul 22, 2025
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Document new issue with older CP2K uenvs in Eiger #202

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Document new issue with older CP2K uenvs in Eiger
abussy Jul 16, 2025
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14 changes: 14 additions & 0 deletions docs/software/sciapps/cp2k.md
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Expand Up @@ -422,6 +422,20 @@ See [manual.cp2k.org/CMake] for more details.

## Known issues

### Older uenv versions on Eiger

After the migration to Eiger.Alps, calculations relying on older uenv versions (`2024.1:v1`, `2024.2:v1`, `2024.3:v1`) sometimes crash unexpectedly with a segmentation fault. The problem has been identify as coming from the `libxsmm` library, used as a backend in DBCSR. To avoid this issue, it is recommended to upgrade to a newer uenv.

In case a specific `2024.x` version of CP2K is required, crashes can be avoided by switching to the `BLAS` backend of DBCSR. This can be done by adding the following in the `&GLOBAL` subsection of the input file:

```bash
&GLOBAL
&DBCSR
MM_DRIVER BLAS
&END DBCSR
&END GLOBAL
```

### DLA-Future

The `cp2k/2025.1:v2` uenv provides CP2K with [DLA-Future] support enabled, in the `cp2k-dlaf` view.
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