From 4d01837febd13237061459363d1e0c8dd22a342e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Wed, 8 Oct 2025 09:55:56 +0200 Subject: [PATCH 1/3] use max 6 cores for CP2K on A64FX --- eb_hooks.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/eb_hooks.py b/eb_hooks.py index 6a86ca14..6855ae36 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -1703,6 +1703,9 @@ def set_maximum(parallel, max_value): # Deucalion has 32GB HBM for 48 cores per node CPU_TARGET_A64FX: (divide_by_factor, 4), # software-specific limits + 'CP2K': { + CPU_TARGET_A64FX: (set_maximum, 6), + }, 'libxc': { '*': (divide_by_factor, 2), CPU_TARGET_A64FX: (set_maximum, 12), From e4650f76ba5a0564ca807fcc2a76f8955432cb50 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Wed, 8 Oct 2025 09:57:23 +0200 Subject: [PATCH 2/3] add easystack with CP2K --- .../software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml | 2 ++ 1 file changed, 2 insertions(+) create mode 100644 easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml new file mode 100644 index 00000000..74a585f2 --- /dev/null +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml @@ -0,0 +1,2 @@ +easyconfigs: + - CP2K-2023.1-foss-2023a.eb From f43b244c366547320d18b715d0a057f88c46338a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Thu, 9 Oct 2025 10:46:30 +0200 Subject: [PATCH 3/3] Remove eaystack --- .../software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml | 2 -- 1 file changed, 2 deletions(-) delete mode 100644 easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml deleted file mode 100644 index 74a585f2..00000000 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml +++ /dev/null @@ -1,2 +0,0 @@ -easyconfigs: - - CP2K-2023.1-foss-2023a.eb