From bd88835453ad15d3cd3427fdd74129261e0a3917 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Thu, 9 Oct 2025 15:50:17 +0200 Subject: [PATCH 1/4] use max 6 cores for QE instead of CP2K --- eb_hooks.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/eb_hooks.py b/eb_hooks.py index 6855ae36..fa33770f 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -1703,9 +1703,6 @@ 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), @@ -1713,6 +1710,9 @@ def set_maximum(parallel, max_value): 'MBX': { '*': (divide_by_factor, 2), }, + 'QuantumESPRESSO': { + CPU_TARGET_A64FX: (set_maximum, 6), + } 'TensorFlow': { '*': (divide_by_factor, 2), CPU_TARGET_A64FX: (set_maximum, 8), From 7e512802bbf95e06a9da38e4219667af1e777b67 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Thu, 9 Oct 2025 15:53:00 +0200 Subject: [PATCH 2/4] easystack with CP2K and QE --- .../software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml | 3 +++ 1 file changed, 3 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..af4df130 --- /dev/null +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml @@ -0,0 +1,3 @@ +easyconfigs: + - QuantumESPRESSO-7.3.1-foss-2023a.eb + - CP2K-2023.1-foss-2023a.eb From b19f7ac3f68dd41edaf5a14f4479dda967f4fd14 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Thu, 9 Oct 2025 16:48:15 +0200 Subject: [PATCH 3/4] add missing comma --- eb_hooks.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/eb_hooks.py b/eb_hooks.py index fa33770f..feb65b1a 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -1712,7 +1712,7 @@ def set_maximum(parallel, max_value): }, 'QuantumESPRESSO': { CPU_TARGET_A64FX: (set_maximum, 6), - } + }, 'TensorFlow': { '*': (divide_by_factor, 2), CPU_TARGET_A64FX: (set_maximum, 8), From 9457ce4b7139c183478dc3fc1b35294d4a46844b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Fri, 10 Oct 2025 12:23:45 +0200 Subject: [PATCH 4/4] remove easystack --- .../software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml | 3 --- 1 file changed, 3 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 af4df130..00000000 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml +++ /dev/null @@ -1,3 +0,0 @@ -easyconfigs: - - QuantumESPRESSO-7.3.1-foss-2023a.eb - - CP2K-2023.1-foss-2023a.eb