From 126487e13da01f7e323e83913980c0300a8366a0 Mon Sep 17 00:00:00 2001 From: Augustin Bussy Date: Wed, 16 Jul 2025 14:25:10 +0200 Subject: [PATCH 1/3] Document new issue with older CP2K uenvs in Eiger --- docs/software/sciapps/cp2k.md | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/docs/software/sciapps/cp2k.md b/docs/software/sciapps/cp2k.md index b77aa7c4..1d62aab9 100644 --- a/docs/software/sciapps/cp2k.md +++ b/docs/software/sciapps/cp2k.md @@ -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 uenvs versions (`2024.1:v1`, `2024.2:v1`, `2024.3:v1`) sometimes crash unexpectedly. 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 spcefic 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. From bf0085571b860bb1f6cd948f38ed609e1daf8d4d Mon Sep 17 00:00:00 2001 From: Augustin Bussy Date: Wed, 16 Jul 2025 16:55:13 +0200 Subject: [PATCH 2/3] Implemented suggested changes --- docs/software/sciapps/cp2k.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/docs/software/sciapps/cp2k.md b/docs/software/sciapps/cp2k.md index 1d62aab9..9f6d235b 100644 --- a/docs/software/sciapps/cp2k.md +++ b/docs/software/sciapps/cp2k.md @@ -424,9 +424,9 @@ See [manual.cp2k.org/CMake] for more details. ### Older uenv versions on Eiger -After the migration to Eiger.Alps, calculations relying on older uenvs versions (`2024.1:v1`, `2024.2:v1`, `2024.3:v1`) sometimes crash unexpectedly. 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. +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 spcefic 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: +In case a spcefic `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 From 197d9de21e57d357e0619391d41025e84102112b Mon Sep 17 00:00:00 2001 From: Augustin Bussy Date: Tue, 22 Jul 2025 10:34:08 +0200 Subject: [PATCH 3/3] Spelling --- docs/software/sciapps/cp2k.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/software/sciapps/cp2k.md b/docs/software/sciapps/cp2k.md index 9f6d235b..dbf3c164 100644 --- a/docs/software/sciapps/cp2k.md +++ b/docs/software/sciapps/cp2k.md @@ -426,7 +426,7 @@ See [manual.cp2k.org/CMake] for more details. 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 spcefic `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: +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