From 169b52aa279b98c6a37edc7d3c68d3b067be2021 Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Wed, 10 Dec 2025 08:13:57 +0000
Subject: [PATCH] update templates/CP2K/8.2/data.CP2K.arm-new.cpu.config.
 update templates/CP2K/8.2/data.CP2K.arm-new.cpu.config

Signed-off-by: yyyaaa111 <2393110978@qq.com>
---
 templates/CP2K/8.2/data.CP2K.arm-new.cpu.config | 8 +++++---
 1 file changed, 5 insertions(+), 3 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 06f3cc8d..08581eb8 100644
--- a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
@@ -5,20 +5,20 @@
 cp2k/8.2 https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2
 
 [DEPENDENCY]
+set -e
 module purge
 module use ./software/modulefiles
 module purge
 module use ./software/modulefiles
 ./jarvis -install hpckit/${HPCKIT_VERSION} any
 module use ./software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/${HPCKIT_VERSION}/modulefiles
-module use ./software/moduledeps/bisheng${BISHENG_VERSION}
-module use ./software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}
-module load bisheng/compiler${BISHENG_VERSION}/bishengmodule  bisheng/hmpi${HMPI_VERSION}/release
+module load bisheng/compiler${BISHENG_VERSION}/bishengmodule
 
 ./jarvis -install cmake/3.23.1 any
 module load cmake/3.23.1
 ./jarvis -install gmp/6.2.0 clang
 ./jarvis -install boost/1.72.0/clang clang
+module use ./software/moduledeps/bisheng${BISHENG_VERSION}
 module load boost-clang/1.72.0
 ./jarvis -install openblas/0.3.18 clang
 ./jarvis -install spglib/1.16.0 clang
@@ -30,12 +30,14 @@ module load gmp/6.2.0 gsl/2.6 libvori/21.04.12
 module load libxc/5.1.4 openblas/0.3.18 spglib/1.16.0
 module load lapack-bisheng/3.8.0
 
+module load bisheng/hmpi${HMPI_VERSION}/release
 export CC=mpicc CXX=mpicxx FC=mpifort
 export boost_path=$BOOST_CLANG_PATH
 ./jarvis -install libint/2.6.0 clang+mpi
 ./jarvis -install fftw/3.3.8 clang+mpi
 ./jarvis -install scalapack/2.1.0/clang bisheng+mpi
 ./jarvis -install plumed/2.6.2 clang+mpi
+module use ./software/moduledeps/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}
 module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 scalapack-clang/2.1.0
 ./jarvis -install elpa/2020.11.001 clang+mpi
 module load elpa/2020.11.001
-- 
Gitee