From b0b600f569fb527be2f3c0ec2ff0c2aa1eb26dd3 Mon Sep 17 00:00:00 2001
From: yyyaaa111 <2393110978@qq.com>
Date: Thu, 4 Dec 2025 09:01:12 +0000
Subject: [PATCH] =?UTF-8?q?update=20templates/CP2K/8.2/data.CP2K.arm-new.c?=
 =?UTF-8?q?pu.config.=20=E6=A0=B9=E6=8D=AE=E6=9C=80=E6=96=B0HPCKIT?=
 =?UTF-8?q?=E8=A7=84=E5=88=92=E8=BF=9B=E8=A1=8C=E6=9B=B4=E6=96=B0?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

Signed-off-by: yyyaaa111 <2393110978@qq.com>
---
 .../CP2K/8.2/data.CP2K.arm-new.cpu.config     | 34 +++++++++----------
 1 file changed, 17 insertions(+), 17 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 bfedd649..8f617c6e 100644
--- a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
@@ -7,12 +7,14 @@ cp2k/8.2 https://github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2
 [DEPENDENCY]
 module purge
 module use ./software/modulefiles
-module use ./software/moduledeps/bisheng4.2.0
-module use ./software/moduledeps/bisheng4.2.0-hmpi25.0.0
-./jarvis -install package/hpckit/${HPCKIT_VERSION} any
-module use ${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/modulefiles
-module load bisheng/compiler4.2.0/bishengmodule
-export CC=clang CXX=clang++ FC=flang
+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
+
 ./jarvis -install cmake/3.23.1 any
 module load cmake/3.23.1
 ./jarvis -install gmp/6.2.0 clang
@@ -27,7 +29,7 @@ module load boost-clang/1.72.0
 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/hmpi25.0.0/hmpi
+
 export CC=mpicc CXX=mpicxx FC=mpifort
 export boost_path=$BOOST_CLANG_PATH
 ./jarvis -install libint/2.6.0 clang+mpi
@@ -38,21 +40,18 @@ 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
 
-
 [ENV]
 module purge
 module use ./software/modulefiles
-module use ./software/moduledeps/bisheng4.2.0
-module use ./software/moduledeps/bisheng4.2.0-hmpi25.0.0
-module use ${JARVIS_ROOT}/software/utils/hpckit/${HPCKIT_VERSION}/HPCKit/latest/modulefiles
-module load bisheng/compiler4.2.0/bishengmodule
-export CC=clang CXX=clang++ FC=flang
+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${HMPI_VERSION}/release
 module load cmake/3.23.1
 module load boost-clang/1.72.0
 module load gmp/6.2.0 gsl/2.6 libvori/21.04.12
 module load libxc/5.1.4 openblas/0.3.18 spglib/1.16.0
 module load lapack-bisheng/3.8.0
-module load bisheng/hmpi25.0.0/hmpi
 export CC=mpicc CXX=mpicxx FC=mpifort
 export boost_path=$BOOST_CLANG_PATH
 module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 scalapack-clang/2.1.0
@@ -69,10 +68,11 @@ case_dir = ${JARVIS_ROOT}/cp2k-8.2/benchmarks/QS/
 [BUILD]
 cd ${JARVIS_ROOT}
 rm -rf cp2k-8.2
+tar -xf ${JARVIS_DOWNLOAD}/cp2k-8.2.tar.bz2
 cd ${JARVIS_ROOT}/cp2k-8.2/arch
 cp ${JARVIS_ROOT}/templates/CP2K/8.2/Linux-arm-clang-sve.psmp ./
-sed -i "9s%path1%${JARVIS_ROOT}/software/libs/bisheng3.2.0/hmpi2.3.0%g" Linux-arm-clang-sve.psmp
-sed -i "10s%path2%${JARVIS_ROOT}/software/libs/bisheng3.2.0%g" Linux-arm-clang-sve.psmp
+sed -i "9s%path1%${JARVIS_ROOT}/software/libs/bisheng${BISHENG_VERSION}-hmpi${HMPI_VERSION}%g" Linux-arm-clang-sve.psmp
+sed -i "10s%path2%${JARVIS_ROOT}/software/libs/bisheng${BISHENG_VERSION}%g" Linux-arm-clang-sve.psmp
 cd ..
 make -j ARCH=Linux-arm-clang-sve VERSION=psmp
 
@@ -116,4 +116,4 @@ mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0 exe/Linux-ar
 
 echo 3 > /proc/sys/vm/drop_caches
 echo "===run 128C*2GPU===" >> $logfile
-mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/Linux-arm-clang-sve/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log  >> $logfile 2>&1
+mpirun -np 128 -genv OMP_NUM_THREADS=1 -genv CUDA_VISIBLE_DEVICES=0,1 exe/Linux-arm-clang-sve/cp2k.psmp benchmarks/QS/H2O-256.inp > cp2k.H2O-256.inp.log  >> $logfile 2>&1
\ No newline at end of file
-- 
Gitee