From 67cc449441ed7e3c51124f21c7182aced8f68f23 Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Mon, 15 Dec 2025 10:44:01 +0800
Subject: [PATCH 1/2] update cp2k

---
 templates/CP2K/8.2/data.CP2K.arm-new.cpu.config | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
index 08581eb8..6dcfd3c7 100644
--- a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
@@ -13,7 +13,7 @@ module use ./software/modulefiles
 ./jarvis -install hpckit/${HPCKIT_VERSION} any
 module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
 module load bisheng/compiler${BISHENG_VERSION}/bishengmodule
-
+yum install numactl -y
 ./jarvis -install cmake/3.23.1 any
 module load cmake/3.23.1
 ./jarvis -install gmp/6.2.0 clang
@@ -82,7 +82,7 @@ make -j ARCH=Linux-arm-clang-sve VERSION=psmp
 make -j ARCH=Linux-arm-clang-sve VERSION=psmp clean
 
 [RUN]
-run = numactl -C 0-63  mpirun --allow-run-as-root -np 64 -map-by ppr:64:node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 
+run = numactl -C 0-$(($(nproc)-1))  mpirun --allow-run-as-root -np $(nproc) -map-by ppr:$(nproc):node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 
 binary = cp2k.psmp H2O-256.inp
 nodes = 1
 
-- 
Gitee


From 1f12c04af2554f63326cb4e420506670f65c8151 Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Mon, 15 Dec 2025 19:38:54 +0800
Subject: [PATCH 2/2] update cp2k-8.2 data.CP2K.arm.cpu.config

---
 templates/CP2K/8.2/data.CP2K.arm.cpu.config | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/templates/CP2K/8.2/data.CP2K.arm.cpu.config b/templates/CP2K/8.2/data.CP2K.arm.cpu.config
index b3904c6e..ba757233 100644
--- a/templates/CP2K/8.2/data.CP2K.arm.cpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm.cpu.config
@@ -77,7 +77,7 @@ make -j ARCH=Linux-arm-clang VERSION=psmp
 make -j ARCH=Linux-arm-clang VERSION=psmp clean
 
 [RUN]
-run = numactl -C 0-63  mpirun --allow-run-as-root -np 64 -map-by ppr:64:node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 
+run = numactl -C 0-$(($(nproc)-1))  mpirun --allow-run-as-root -np $(nproc) -map-by ppr:$(nproc):node:pe=1 -bind-to core -x OMP_NUM_THREADS=1 
 binary = cp2k.psmp H2O-256.inp
 nodes = 1
 
-- 
Gitee