From 19e917201260c86f93c0ea229cd1530694a9019e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Tue, 29 Jul 2025 17:18:40 +0800
Subject: [PATCH 01/21] CP2K

---
 .../CP2K/7.1/bisheng/data.CP2K.arm.cpu.config | 20 +++++++++----------
 1 file changed, 10 insertions(+), 10 deletions(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
index 6bcbc702..64e4ee24 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
@@ -11,15 +11,14 @@ set -e
 module purge
 module use ./software/modulefiles
 ./jarvis -install bisheng/2.1.0 com
-
 module load bisheng/2.1.0
 export CC=clang CXX=clang++ FC=flang
-
 ./jarvis -install hmpi/1.1.1 clang
-
 ./jarvis -install gmp/6.2.0 clang
-./jarvis -install boost/1.72.0 clang
-./jarvis -install openblas/0.3.18 clang
+./jarvis -install boost/1.72.0/clang clang
+export CC=clang CXX=clang++ FC=flang
+./jarvis -install openblas/0.3.18 bisheng
+yum install -y cmake
 ./jarvis -install spglib/1.16.0 clang
 ./jarvis -install libxc/4.3.4 clang
 ./jarvis -install gsl/2.6 clang
@@ -30,13 +29,13 @@ module load openblas/0.3.18
 module load gsl/2.6
 module load hmpi/1.1.1
 module load gmp/6.2.0
-module load boost/1.72.0 
+module load boost-clang/1.72.0
 module load lapack-bisheng/3.8.0
 
 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/lapack-bisheng clang+mpi
 ./jarvis -install scalapack/2.1.0/clang bisheng+mpi
 ./jarvis -install plumed/2.6.2 clang+mpi
 module load scalapack-clang/2.1.0 openblas/0.3.18
@@ -67,14 +66,15 @@ cd ./arch
 cp ${JARVIS_ROOT}/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp ./
 sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1%g" Linux-arm-clang.psmp
 sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang.psmp
+sed -i '60s|$(MPI_PATH).*|$(MPI_PATH)/scalapack-clang/2.1.0/lib/libscalapack.a|' Linux-arm-clang.psmp
 cd ..
  
-make -j 128 ARCH=Linux-arm-clang VERSION=psmp
+make -j 16 ARCH=Linux-arm-clang VERSION=psmp
 
 [CLEAN]
-make -j 128 ARCH=Linux-arm-clang VERSION=psmp clean
+make -j 16 ARCH=Linux-arm-clang VERSION=psmp clean
 
 [RUN]
 run = numactl -C 0-63  mpirun --allow-run-as-root -np 64 -x OMP_NUM_THREADS=1
 binary = cp2k.psmp H2O-256.inp
-nodes = 1
\ No newline at end of file
+nodes = 1
-- 
Gitee


From b3e15064eceadf7866eeee3246c3055615be0a44 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Tue, 29 Jul 2025 19:21:21 +0800
Subject: [PATCH 02/21] CP2K

---
 .../CP2K/7.1/bisheng/data.CP2K.arm.cpu.config      | 14 +++++++++++++-
 1 file changed, 13 insertions(+), 1 deletion(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
index 64e4ee24..eea17da0 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
@@ -40,6 +40,7 @@ export boost_path=$BOOST_CLANG_PATH
 ./jarvis -install plumed/2.6.2 clang+mpi
 module load scalapack-clang/2.1.0 openblas/0.3.18
 ./jarvis -install elpa/2019.05.001 clang+mpi
+module load elpa/2019.05.001
 
 tar -zxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz
 tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-7.1.0/exts/dbcsr --strip-components=1
@@ -48,8 +49,19 @@ tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-7.1.0/exts/
 module purge
 module use ./software/modulefiles
 module load bisheng/2.1.0
-module load hmpi/1.1.1
+export CC=clang CXX=clang++ FC=flang
+export CC=clang CXX=clang++ FC=flang
+module load openblas/0.3.18
 module load gsl/2.6
+module load hmpi/1.1.1
+module load gmp/6.2.0
+module load boost-clang/1.72.0
+module load lapack-bisheng/3.8.0
+export CC=mpicc CXX=mpicxx FC=mpifort
+export boost_path=$BOOST_CLANG_PATH
+module load scalapack-clang/2.1.0 openblas/0.3.18
+module load elpa/2019.05.001
+module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 libvori/21.04.12 libxc/4.3.4 spglib/1.16.0
 
 [APP]
 app_name = CP2K
-- 
Gitee


From 61db4b9a64bd26c0f9212f6dd8b720e679d63d41 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Wed, 30 Jul 2025 09:31:03 +0800
Subject: [PATCH 03/21] CP2K

---
 templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config | 1 -
 1 file changed, 1 deletion(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
index eea17da0..f7cf3aef 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
@@ -50,7 +50,6 @@ module purge
 module use ./software/modulefiles
 module load bisheng/2.1.0
 export CC=clang CXX=clang++ FC=flang
-export CC=clang CXX=clang++ FC=flang
 module load openblas/0.3.18
 module load gsl/2.6
 module load hmpi/1.1.1
-- 
Gitee


From 079ea67465022df04d5a0cff2887a1fd1e837417 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Wed, 30 Jul 2025 14:45:26 +0800
Subject: [PATCH 04/21] CP2K

---
 .../7.1/bisheng/data.CP2K.arm-opt.cpu.config  | 61 +++++++++++--------
 1 file changed, 34 insertions(+), 27 deletions(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
index c949b62d..82465462 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
@@ -10,70 +10,77 @@ set -x
 set -e
 module purge
 module use ./software/modulefiles
-./jarvis -install bisheng/4.1.0 com
-
-module load bisheng/4.1.0
+./jarvis -install bisheng/2.1.0 com
+module load bisheng/2.1.0
 export CC=clang CXX=clang++ FC=flang
-
-./jarvis -install hmpi/2.4.2 clang
-./jarvis -install kml/2.4.0/bisheng clang
-./jarvis -install lapack/3.10.1/bisheng clang
-./jarvis -install scalapack/2.1.0/clang clang
+./jarvis -install hmpi/1.1.1 clang
 ./jarvis -install gmp/6.2.0 clang
 ./jarvis -install boost/1.72.0/clang clang
+export CC=clang CXX=clang++ FC=flang
+./jarvis -install openblas/0.3.18 bisheng
+yum install -y cmake
 ./jarvis -install spglib/1.16.0 clang
 ./jarvis -install libxc/4.3.4 clang
 ./jarvis -install gsl/2.6 clang
 ./jarvis -install libvori/21.04.12 clang
+./jarvis -install lapack/3.8.0/bisheng clang
 
-module load kml-bisheng/2.4.0
+module load openblas/0.3.18
 module load gsl/2.6
-module load hmpi/2.4.2
+module load hmpi/1.1.1
 module load gmp/6.2.0
 module load boost-clang/1.72.0
+module load lapack-bisheng/3.8.0
 
 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 load scalapack-clang/2.1.0 openblas/0.3.18
 ./jarvis -install elpa/2019.05.001 clang+mpi
+module load elpa/2019.05.001
 
+rm -rf cp2k-7.1.0
 tar -zxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz
 tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-7.1.0/exts/dbcsr --strip-components=1
 
 [ENV]
 module purge
-module use ./software
-module load modulefiles/bisheng/4.1.0
-module load hmpi/2.4.2
-module load kml-bisheng/2.4.0
-module load lapack-bisheng/3.10.1
-module load scalapack-clang/2.1.0
+module use ./software/modulefiles
+module load bisheng/2.1.0
+export CC=clang CXX=clang++ FC=flang
+module load openblas/0.3.18
 module load gsl/2.6
-module load spglib/1.16.0
-module load moduledeps/bisheng4.1.0-hmpi2.4.2/plumed/2.6.2
-module load moduledeps/bisheng4.1.0-hmpi2.4.2/elpa/2019.05.001
-module load moduledeps/bisheng4.1.0-hmpi2.4.2/libint/2.6.0
-module load moduledeps/bisheng4.1.0-hmpi2.4.2/fftw/3.3.8
-export LD_LIBRARY_PATH=${KML_BISHENG_PATH}/lib/kblas/omp:$LD_LIBRARY_PATH
+module load hmpi/1.1.1
+module load gmp/6.2.0
+module load boost-clang/1.72.0
+module load lapack-bisheng/3.8.0
+export CC=mpicc CXX=mpicxx FC=mpifort
+export boost_path=$BOOST_CLANG_PATH
+module load scalapack-clang/2.1.0 openblas/0.3.18
+module load elpa/2019.05.001
+module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 libvori/21.04.12 libxc/4.3.4 spglib/1.16.0
 
 [APP]
 app_name = CP2K
 build_dir = ${JARVIS_ROOT}/cp2k-7.1.0
-binary_dir = ${JARVIS_ROOT}/cp2k-7.1.0/Linux-arm-clang-opt/cp2k.psmp
+binary_dir = ${JARVIS_ROOT}/cp2k-7.1.0/exe/Linux-arm-clang/
 case_dir = ${JARVIS_ROOT}/cp2k-7.1.0/benchmarks/QS/
 
 [BUILD]
 cd ./arch
 cp ${JARVIS_ROOT}/templates/CP2K/7.1/bisheng/Linux-arm-clang-opt.psmp ./
-sed -i "8s%path1%${JARVIS_ROOT}/software/libs/bisheng4.1.0/hmpi2.4.2%g" Linux-arm-clang-opt.psmp
-sed -i "9s%path2%${JARVIS_ROOT}/software/libs/bisheng4.1.0%g" Linux-arm-clang-opt.psmp
+sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1%g" Linux-arm-clang.psmp
+sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang.psmp
+sed -i '60s|$(MPI_PATH).*|$(MPI_PATH)/scalapack-clang/2.1.0/lib/libscalapack.a|' Linux-arm-clang.psmp
 cd ..
  
-make -j 128 ARCH=Linux-arm-clang-opt VERSION=psmp
+make -j 16 ARCH=Linux-arm-clang VERSION=psmp
 
 [CLEAN]
-make -j 128 ARCH=Linux-arm-clang-opt VERSION=psmp clean
+make -j 16 ARCH=Linux-arm-clang VERSION=psmp clean
 
 [RUN]
 run = numactl -C 0-63  mpirun --allow-run-as-root -np 64 -x OMP_NUM_THREADS=1
-- 
Gitee


From aab5d617f1417b9fa1cfce312b90c538997c65dc Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Thu, 31 Jul 2025 10:27:09 +0800
Subject: [PATCH 05/21] CP2K

---
 templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
index 82465462..fac2e312 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
@@ -77,10 +77,10 @@ sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang.
 sed -i '60s|$(MPI_PATH).*|$(MPI_PATH)/scalapack-clang/2.1.0/lib/libscalapack.a|' Linux-arm-clang.psmp
 cd ..
  
-make -j 16 ARCH=Linux-arm-clang VERSION=psmp
+make -j 16 ARCH=Linux-arm-clang-opt VERSION=psmp
 
 [CLEAN]
-make -j 16 ARCH=Linux-arm-clang VERSION=psmp clean
+make -j 16 ARCH=Linux-arm-clang-opt VERSION=psmp clean
 
 [RUN]
 run = numactl -C 0-63  mpirun --allow-run-as-root -np 64 -x OMP_NUM_THREADS=1
-- 
Gitee


From b1bc1c8ee89dc2b71d9a0b5fef03afeaf0493e47 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Thu, 31 Jul 2025 10:54:49 +0800
Subject: [PATCH 06/21] CP2K

---
 package/libxc/5.1.4/install.sh              |  2 +-
 templates/CP2K/8.2/data.CP2K.arm.cpu.config | 43 ++++++++++++---------
 2 files changed, 25 insertions(+), 20 deletions(-)

diff --git a/package/libxc/5.1.4/install.sh b/package/libxc/5.1.4/install.sh
index 0b67b558..ca43e296 100755
--- a/package/libxc/5.1.4/install.sh
+++ b/package/libxc/5.1.4/install.sh
@@ -2,7 +2,7 @@
 set -x
 set -e
 cd ${JARVIS_TMP}
-. ${DOWNLOAD_TOOL} -u http://www.tddft.org/programs/libxc/down.php?file=5.1.4/libxc-5.1.4.tar.gz -f libxc-5.1.4.tar.gz
+. ${DOWNLOAD_TOOL} -u https://www.cp2k.org/static/downloads/libxc-5.1.4.tar.gz -f libxc-5.1.4.tar.gz
 rm -rf libxc-5.1.4
 tar -xvf ${JARVIS_DOWNLOAD}/libxc-5.1.4.tar.gz
 cd libxc-5.1.4
diff --git a/templates/CP2K/8.2/data.CP2K.arm.cpu.config b/templates/CP2K/8.2/data.CP2K.arm.cpu.config
index 20266bf0..efe34781 100644
--- a/templates/CP2K/8.2/data.CP2K.arm.cpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm.cpu.config
@@ -2,43 +2,42 @@
 11.11.11.11
 
 [DOWNLOAD]
-cp2k/8.2 https://github.com/extdomains/github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2 
+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
-./jarvis -install bisheng/3.2.0-mini com
-module load bisheng/3.2.0-mini
+./jarvis -install bisheng/3.2.0 com
+module load bisheng/3.2.0
 export CC=clang CXX=clang++ FC=flang
 ./jarvis -install cmake/3.23.1 any
 module load cmake/3.23.1
 ./jarvis -install hmpi/2.3.0 clang
 ./jarvis -install gmp/6.2.0 clang
-./jarvis -install boost/1.72.0 clang
+#./jarvis -install boost/1.72.0 clang
+./jarvis -install boost/1.72.0/clang clang
+module load boost-clang/1.72.0
 ./jarvis -install openblas/0.3.18 clang
 ./jarvis -install spglib/1.16.0 clang
 ./jarvis -install libxc/5.1.4 clang
 ./jarvis -install gsl/2.6 clang
 ./jarvis -install libvori/21.04.12 clang
-./jarvis -install lapack/3.8.0/bisheng clang
-
 module use ./software/moduledeps/bisheng3.2.0
-module load openblas/0.3.18
-module load gsl/2.6
-module load hmpi/2.3.0
-module load gmp/6.2.0
-module load boost/1.72.0 
+module load gmp/6.2.0 gsl/2.6 hmpi/2.3.0 libvori/21.04.12
+module load libxc/5.1.4 openblas/0.3.18 spglib/1.16.0
+./jarvis -install lapack/3.8.0/bisheng clang
 module load lapack-bisheng/3.8.0
 
 module use ./software/moduledeps/bisheng3.2.0-hmpi2.3.0
-
 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 clang+mpi
+./jarvis -install scalapack/2.1.0/clang bisheng+mpi
 ./jarvis -install plumed/2.6.2 clang+mpi
-module load scalapack-clang/2.1.0 openblas/0.3.18
+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
 
 rm -rf cp2k-8.2
 tar -jxvf $JARVIS_DOWNLOAD/cp2k-8.2.tar.bz2
@@ -46,12 +45,18 @@ tar -jxvf $JARVIS_DOWNLOAD/cp2k-8.2.tar.bz2
 [ENV]
 module purge
 module use ./software/modulefiles
-module use ./software/moduledeps/bisheng3.2.0
+module load bisheng/3.2.0
+export CC=clang CXX=clang++ FC=flang
+module load cmake/3.23.1
+module load boost-clang/1.72.0
+module load gmp/6.2.0 gsl/2.6 hmpi/2.3.0 libvori/21.04.12
+module load libxc/5.1.4 openblas/0.3.18 spglib/1.16.0
+module load lapack-bisheng/3.8.0
 module use ./software/moduledeps/bisheng3.2.0-hmpi2.3.0
-module load bisheng/3.2.0-mini
-module load boost/1.72.0  gmp/6.2.0  gsl/2.6  hmpi/2.3.0  lapack-bisheng/3.8.0  libvori/21.04.12  libxc/5.1.4  openblas/0.3.18  spglib/1.16.0
 export CC=mpicc CXX=mpicxx FC=mpifort
-module load elpa/2020.11.001  fftw/3.3.8  libint/2.6.0  plumed/2.6.2  scalapack-clang/2.1.0
+export boost_path=$BOOST_CLANG_PATH
+module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 scalapack-clang/2.1.0
+module load elpa/2020.11.001
 export PATH=${JARVIS_ROOT}/cp2k-8.2/exe/Linux-arm-clang:$PATH
 
 [APP]
@@ -69,7 +74,7 @@ cd ..
 make -j ARCH=Linux-arm-clang VERSION=psmp
 
 [CLEAN]
-make -j 128 ARCH=Linux-arm-clang VERSION=psmp clean
+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 
-- 
Gitee


From f9982a11d29d23491be0df0dc3fec8a586d78d7a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Thu, 31 Jul 2025 14:29:05 +0800
Subject: [PATCH 07/21] CP2K

---
 templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
index f7cf3aef..0a9e4165 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
@@ -80,7 +80,7 @@ sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang.
 sed -i '60s|$(MPI_PATH).*|$(MPI_PATH)/scalapack-clang/2.1.0/lib/libscalapack.a|' Linux-arm-clang.psmp
 cd ..
  
-make -j 16 ARCH=Linux-arm-clang VERSION=psmp
+make -j 16 ARCH=Linux-arm-clang VERSION=psmp || true
 
 [CLEAN]
 make -j 16 ARCH=Linux-arm-clang VERSION=psmp clean
-- 
Gitee


From 5e10948625d7d96dd6985a96f2411cf21ea8203c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Thu, 31 Jul 2025 17:43:34 +0800
Subject: [PATCH 08/21] CP2K

---
 .../CP2K/8.2/data.CP2K.arm-new.cpu.config     | 45 ++++++++++---------
 1 file changed, 25 insertions(+), 20 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 7a8a07bf..5ceba740 100644
--- a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
@@ -2,43 +2,42 @@
 11.11.11.11
 
 [DOWNLOAD]
-cp2k/8.2 https://521github.com/extdomains/github.com/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2 
+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
-./jarvis -install bisheng/3.2.0-mini com
-module load bisheng/3.2.0-mini
+./jarvis -install bisheng/3.2.0 com
+module load bisheng/3.2.0
 export CC=clang CXX=clang++ FC=flang
 ./jarvis -install cmake/3.23.1 any
 module load cmake/3.23.1
 ./jarvis -install hmpi/2.3.0 clang
 ./jarvis -install gmp/6.2.0 clang
-./jarvis -install boost/1.72.0 clang
+#./jarvis -install boost/1.72.0 clang
+./jarvis -install boost/1.72.0/clang clang
+module load boost-clang/1.72.0
 ./jarvis -install openblas/0.3.18 clang
 ./jarvis -install spglib/1.16.0 clang
 ./jarvis -install libxc/5.1.4 clang
 ./jarvis -install gsl/2.6 clang
 ./jarvis -install libvori/21.04.12 clang
-./jarvis -install lapack/3.8.0/bisheng clang
-
 module use ./software/moduledeps/bisheng3.2.0
-module load openblas/0.3.18
-module load gsl/2.6
-module load hmpi/2.3.0
-module load gmp/6.2.0
-module load boost/1.72.0 
+module load gmp/6.2.0 gsl/2.6 hmpi/2.3.0 libvori/21.04.12
+module load libxc/5.1.4 openblas/0.3.18 spglib/1.16.0
+./jarvis -install lapack/3.8.0/bisheng clang
 module load lapack-bisheng/3.8.0
 
 module use ./software/moduledeps/bisheng3.2.0-hmpi2.3.0
-
 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 clang+mpi
+./jarvis -install scalapack/2.1.0/clang bisheng+mpi
 ./jarvis -install plumed/2.6.2 clang+mpi
-module load scalapack-clang/2.1.0 openblas/0.3.18
+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
 
 rm -rf cp2k-8.2
 tar -jxvf $JARVIS_DOWNLOAD/cp2k-8.2.tar.bz2
@@ -46,13 +45,19 @@ tar -jxvf $JARVIS_DOWNLOAD/cp2k-8.2.tar.bz2
 [ENV]
 module purge
 module use ./software/modulefiles
-module use ./software/moduledeps/bisheng3.2.0
+module load bisheng/3.2.0
+export CC=clang CXX=clang++ FC=flang
+module load cmake/3.23.1
+module load boost-clang/1.72.0
+module load gmp/6.2.0 gsl/2.6 hmpi/2.3.0 libvori/21.04.12
+module load libxc/5.1.4 openblas/0.3.18 spglib/1.16.0
+module load lapack-bisheng/3.8.0
 module use ./software/moduledeps/bisheng3.2.0-hmpi2.3.0
-module load bisheng/3.2.0-mini
-module load boost/1.72.0  gmp/6.2.0  gsl/2.6  hmpi/2.3.0  lapack-bisheng/3.8.0  libvori/21.04.12  libxc/5.1.4  openblas/0.3.18  spglib/1.16.0
 export CC=mpicc CXX=mpicxx FC=mpifort
-module load elpa/2020.11.001  fftw/3.3.8  libint/2.6.0  plumed/2.6.2  scalapack-clang/2.1.0
-export PATH=${JARVIS_ROOT}/cp2k-8.2/exe/Linux-arm-clang-sve:$PATH
+export boost_path=$BOOST_CLANG_PATH
+module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 scalapack-clang/2.1.0
+module load elpa/2020.11.001
+export PATH=${JARVIS_ROOT}/cp2k-8.2/exe/Linux-arm-clang:$PATH
 
 [APP]
 app_name = CP2K
@@ -69,7 +74,7 @@ cd ..
 make -j ARCH=Linux-arm-clang-sve VERSION=psmp
 
 [CLEAN]
-make -j 128 ARCH=Linux-arm-clang-sve VERSION=psmp clean
+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 
-- 
Gitee


From d21749122a8a833f031dc35fe3d2074a4a329a74 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Thu, 31 Jul 2025 17:54:00 +0800
Subject: [PATCH 09/21] CP2K

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

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 5ceba740..5177457c 100644
--- a/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm-new.cpu.config
@@ -57,7 +57,7 @@ export CC=mpicc CXX=mpicxx FC=mpifort
 export boost_path=$BOOST_CLANG_PATH
 module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 scalapack-clang/2.1.0
 module load elpa/2020.11.001
-export PATH=${JARVIS_ROOT}/cp2k-8.2/exe/Linux-arm-clang:$PATH
+export PATH=${JARVIS_ROOT}/cp2k-8.2/exe/Linux-arm-clang-sve:$PATH
 
 [APP]
 app_name = CP2K
-- 
Gitee


From 44faa5e3fd2b1a15a745274c3632a75d5e39241d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Thu, 31 Jul 2025 17:59:51 +0800
Subject: [PATCH 10/21] CP2K

---
 templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config | 7 +++----
 1 file changed, 3 insertions(+), 4 deletions(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
index fac2e312..3568f672 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
@@ -66,15 +66,14 @@ module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 libvori/21.04.12 libxc/4.3.4 sp
 [APP]
 app_name = CP2K
 build_dir = ${JARVIS_ROOT}/cp2k-7.1.0
-binary_dir = ${JARVIS_ROOT}/cp2k-7.1.0/exe/Linux-arm-clang/
+binary_dir = ${JARVIS_ROOT}/cp2k-7.1.0/Linux-arm-clang-opt/cp2k.psmp
 case_dir = ${JARVIS_ROOT}/cp2k-7.1.0/benchmarks/QS/
 
 [BUILD]
 cd ./arch
 cp ${JARVIS_ROOT}/templates/CP2K/7.1/bisheng/Linux-arm-clang-opt.psmp ./
-sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1%g" Linux-arm-clang.psmp
-sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang.psmp
-sed -i '60s|$(MPI_PATH).*|$(MPI_PATH)/scalapack-clang/2.1.0/lib/libscalapack.a|' Linux-arm-clang.psmp
+sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1%g" Linux-arm-clang-opt.psmp
+sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang-opt.psmp
 cd ..
  
 make -j 16 ARCH=Linux-arm-clang-opt VERSION=psmp
-- 
Gitee


From 957a232be77ce03cc8703173197887915cb1ac7d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Fri, 1 Aug 2025 10:13:57 +0800
Subject: [PATCH 11/21] CP2K

---
 templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
index 3568f672..3fb480e9 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
@@ -31,6 +31,9 @@ module load hmpi/1.1.1
 module load gmp/6.2.0
 module load boost-clang/1.72.0
 module load lapack-bisheng/3.8.0
+module load spglib/1.16.0
+module load libxc/4.3.4
+module load libvori/21.04.12 
 
 export CC=mpicc CXX=mpicxx FC=mpifort
 export boost_path=$BOOST_CLANG_PATH
@@ -41,6 +44,7 @@ export boost_path=$BOOST_CLANG_PATH
 module load scalapack-clang/2.1.0 openblas/0.3.18
 ./jarvis -install elpa/2019.05.001 clang+mpi
 module load elpa/2019.05.001
+module load fftw/3.3.8 libint/2.6.0 plumed/2.6.2 libxc/4.3.4 spglib/1.16.0
 
 rm -rf cp2k-7.1.0
 tar -zxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz
-- 
Gitee


From 8d976a41e533834456763bf26f82762eb05d08d4 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Fri, 1 Aug 2025 14:29:21 +0800
Subject: [PATCH 12/21] CP2K

---
 templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
index 3fb480e9..9a04f980 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
@@ -76,8 +76,8 @@ case_dir = ${JARVIS_ROOT}/cp2k-7.1.0/benchmarks/QS/
 [BUILD]
 cd ./arch
 cp ${JARVIS_ROOT}/templates/CP2K/7.1/bisheng/Linux-arm-clang-opt.psmp ./
-sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1%g" Linux-arm-clang-opt.psmp
-sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang-opt.psmp
+sed -i "8s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1%g" Linux-arm-clang-opt.psmp
+sed -i "9s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang-opt.psmp
 cd ..
  
 make -j 16 ARCH=Linux-arm-clang-opt VERSION=psmp
-- 
Gitee


From 9a82b7a801d1c522fe7d67ce555eb474e60d8e2e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Tue, 5 Aug 2025 10:31:24 +0800
Subject: [PATCH 13/21] CP2K

---
 package/boost/1.72.0/install.sh    | 3 ++-
 package/scalapack/2.1.0/install.sh | 4 ++--
 2 files changed, 4 insertions(+), 3 deletions(-)

diff --git a/package/boost/1.72.0/install.sh b/package/boost/1.72.0/install.sh
index ef7f6266..0010c871 100755
--- a/package/boost/1.72.0/install.sh
+++ b/package/boost/1.72.0/install.sh
@@ -1,7 +1,8 @@
 #!/bin/bash
 set -x
 set -e
-. ${DOWNLOAD_TOOL} -u https://archives.boost.io/release/1.72.0/source/boost_1_72_0.tar.gz
+. ${DOWNLOAD_TOOL} -u https://sourceforge.net/projects/boost/files/boost/1.72.0/boost_1_72_0.tar.gz
+#. ${DOWNLOAD_TOOL} -u https://archives.boost.io/release/1.72.0/source/boost_1_72_0.tar.gz
 #https://boostorg.jfrog.io/artifactory/main/release/1.72.0/source/boost_1_72_0.tar.gz
 cd ${JARVIS_TMP}
 rm -rf boost_1_72_0
diff --git a/package/scalapack/2.1.0/install.sh b/package/scalapack/2.1.0/install.sh
index 0438bd45..e57e3c13 100755
--- a/package/scalapack/2.1.0/install.sh
+++ b/package/scalapack/2.1.0/install.sh
@@ -9,8 +9,8 @@ cd scalapack-2.1.0
 cp SLmake.inc.example SLmake.inc
 
 LAPACK_PATH=${LAPACK_PATH}
-sed -i "58s%-lblas%${LAPACK_PATH}/librefblas.a%g" ./SLmake.inc
-sed -i "59s%-llapack%${LAPACK_PATH}/liblapack.a%g" ./SLmake.inc
+sed -i "58s%-lblas%${LAPACK_PATH}librefblas.a%g" ./SLmake.inc
+sed -i "59s%-llapack%${LAPACK_PATH}liblapack.a%g" ./SLmake.inc
 make 
 mkdir $1/lib
 cp *.a $1/lib
-- 
Gitee


From 49fde570c8e5933261c889a2e922e192f5f919d0 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Tue, 5 Aug 2025 10:44:16 +0800
Subject: [PATCH 14/21] CP2K

---
 package/scalapack/2.1.0/install.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/package/scalapack/2.1.0/install.sh b/package/scalapack/2.1.0/install.sh
index e57e3c13..0438bd45 100755
--- a/package/scalapack/2.1.0/install.sh
+++ b/package/scalapack/2.1.0/install.sh
@@ -9,8 +9,8 @@ cd scalapack-2.1.0
 cp SLmake.inc.example SLmake.inc
 
 LAPACK_PATH=${LAPACK_PATH}
-sed -i "58s%-lblas%${LAPACK_PATH}librefblas.a%g" ./SLmake.inc
-sed -i "59s%-llapack%${LAPACK_PATH}liblapack.a%g" ./SLmake.inc
+sed -i "58s%-lblas%${LAPACK_PATH}/librefblas.a%g" ./SLmake.inc
+sed -i "59s%-llapack%${LAPACK_PATH}/liblapack.a%g" ./SLmake.inc
 make 
 mkdir $1/lib
 cp *.a $1/lib
-- 
Gitee


From a93af494e98020772e373e027b7d44388434d2dd Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Tue, 5 Aug 2025 11:30:06 +0800
Subject: [PATCH 15/21] CP2K

---
 package/scalapack/2.1.0/install.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/package/scalapack/2.1.0/install.sh b/package/scalapack/2.1.0/install.sh
index 0438bd45..d1ca9985 100755
--- a/package/scalapack/2.1.0/install.sh
+++ b/package/scalapack/2.1.0/install.sh
@@ -9,8 +9,8 @@ cd scalapack-2.1.0
 cp SLmake.inc.example SLmake.inc
 
 LAPACK_PATH=${LAPACK_PATH}
-sed -i "58s%-lblas%${LAPACK_PATH}/librefblas.a%g" ./SLmake.inc
-sed -i "59s%-llapack%${LAPACK_PATH}/liblapack.a%g" ./SLmake.inc
+sed -i "58s%-lblas%${LAPACK_PATH}/lib64/libblas.so.3.8.0%g" ./SLmake.inc
+sed -i "59s%-llapack%${LAPACK_PATH}/lib64/liblapack.so.3.8.0%g" ./SLmake.inc
 make 
 mkdir $1/lib
 cp *.a $1/lib
-- 
Gitee


From 2397694408726e0e1070f9012d088a0cc99ce381 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Tue, 5 Aug 2025 16:27:09 +0800
Subject: [PATCH 16/21] CP2K

---
 templates/CP2K/8.2/data.CP2K.arm.gpu.config | 69 +++++++++++++++++----
 1 file changed, 58 insertions(+), 11 deletions(-)

diff --git a/templates/CP2K/8.2/data.CP2K.arm.gpu.config b/templates/CP2K/8.2/data.CP2K.arm.gpu.config
index d1cc5bc0..393917a8 100644
--- a/templates/CP2K/8.2/data.CP2K.arm.gpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm.gpu.config
@@ -3,6 +3,7 @@
 
 [DOWNLOAD]
 cp2k/8.2 $JARVIS_PROXY/cp2k/cp2k/releases/download/v8.2.0/cp2k-8.2.tar.bz2
+cuda/11.4.0 https://developer.download.nvidia.com/compute/cuda/11.4.0/local_installers/cuda_11.4.0_470.42.01_linux_sbsa.run
 
 [DEPENDENCY]
 set -e
@@ -15,33 +16,79 @@ export CC=`which gcc`
 export CXX=`which g++`
 export FC=`which gfortran`
 ./jarvis -install openmpi/4.1.2 gcc
+module use ./software/moduledeps/kgcc9.3.1
 module load openmpi/4.1.2
 ./jarvis -install gmp/6.2.0 gcc
 module load gmp/6.2.0
 ./jarvis -install boost/1.72.0 gcc
 module load boost/1.72.0
 ./jarvis -install libint/2.6.0 gcc+mpi
+module use ./software/moduledeps/kgcc9.3.1-openmpi4.1.2
+module load libint/2.6.0
 ./jarvis -install fftw/3.3.8 gcc+mpi
-./jarvis -install kml/1.4.0/gcc gcc
+module load fftw/3.3.8
+#./jarvis -install kml/1.4.0/gcc gcc
+#./jarvis -install kml/1.6.0/gcc gcc
+./jarvis -install kml/2.4.0/gcc gcc
+module load kml-gcc/2.4.0
 ./jarvis -install openblas/0.3.18 gcc
-./jarvis -install scalapack/2.1.0/kml gcc+mpi
+module load openblas/0.3.18
+./jarvis -install lapack/3.8.0 gcc
+module load lapack/3.8.0
+./jarvis -install scalapack/2.1.0 gcc
+module load scalapack/2.1.0
 ./jarvis -install spglib/1.16.0 gcc
+module load spglib/1.16.0
 ./jarvis -install libxc/5.1.4 gcc
+module load libxc/5.1.4
 ./jarvis -install gsl/2.6 gcc
 module load gsl/2.6
 module load openblas/0.3.18
 ./jarvis -install plumed/2.6.2 gcc+mpi
+module load plumed/2.6.2
 ./jarvis -install libvori/21.04.12 gcc
+module load libvori/21.04.12
+# 1. 添加执行权限
+sudo chmod +x ${JARVIS_DOWNLOAD}/cuda_11.4.0_470.42.01_linux_sbsa.run
+# 2. 静默安装
+sudo sh ${JARVIS_DOWNLOAD}/cuda_11.4.0_470.42.01_linux_sbsa.run \
+  --silent \
+  --toolkit \
+  --override \
+  --no-opengl-libs \
+  --no-man-page \
+  --no-drm \
+  --installpath=/usr/local/cuda \
+  --toolkitpath=/usr/local/cuda \
+  --samplespath=/usr/local/cuda/samples
 #release CP2K
-tar -jxvf downloads/cp2k-8.2.tar.bz2
+rm -rf cp2k-8.2
+tar -jxvf ${JARVIS_DOWNLOAD}/cp2k-8.2.tar.bz2
 
 [ENV]
 module purge
 module use ./software/modulefiles
 module load kgcc/9.3.1
+export CC=`which gcc`
+export CXX=`which g++`
+export FC=`which gfortran`
+module use ./software/moduledeps/kgcc9.3.1
 module load openmpi/4.1.2
-module load scalapack-kml/2.1.0
+module load gmp/6.2.0
+module load boost/1.72.0
+module use ./software/moduledeps/kgcc9.3.1-openmpi4.1.2
+module load libint/2.6.0
+module load fftw/3.3.8
+module load kml-gcc/1.6.0
+module load openblas/0.3.18
+module load lapack/3.8.0
+module load scalapack/2.1.0
+module load spglib/1.16.0
+module load libxc/5.1.4
 module load gsl/2.6
+module load openblas/0.3.18
+module load plumed/2.6.2
+module load libvori/21.04.12
 export CUDA_INCLUDE_DIRS=/usr/local/cuda/include
 export CUDA_CUDART_LIBRARY=/usr/local/cuda/lib64/libcudart.so
 export CUDA_HOME=/usr/local/cuda
@@ -69,8 +116,8 @@ FC          = mpif90
 LD          = mpif90
 AR          = ar -r
 
-MPI_PATH        = ${JARVIS_ROOT}/software/libs/kgcc9.3.1/openmpi4
-GNU_PATH        = ${JARVIS_ROOT}/software/libs/kgcc9
+MPI_PATH        = ${JARVIS_ROOT}/software/libs/kgcc9.3.1/openmpi4.1.2
+GNU_PATH        = ${JARVIS_ROOT}/software/libs/kgcc9.3.1
 
 include       $(MPI_PATH)/plumed/2.6.2/lib/plumed/src/lib/Plumed.inc.static
 
@@ -110,14 +157,14 @@ LIBS       += $(LIBINT_LIB)/libint2.a
 LIBS       += $(SPGLIB_LIB)/libsymspg.a
 LIBS       += $(FFTW_LIB)/libfftw3.a
 LIBS       += $(FFTW_LIB)/libfftw3_threads.a
-LIBS       += -L$(MPI_PATH)/scalapack-kml/2.1.0/lib -lscalapack
-LIBS       += -L/usr/local/kml/lib/kblas/omp -lkblas
-LIBS       += -L/usr/local/kml/lib -lklapack_full
+LIBS       += -L$(GNU_PATH)/scalapack/2.1.0/lib -lscalapack
+LIBS       += -L$(GNU_PATH)/kml-gcc/1.6.0/lib/kblas/omp -lkblas
+LIBS       += -L$(GNU_PATH)/kml-gcc/1.6.0/lib -lklapack_full
 LIBS       += -ldl -lpthread -lstdc++
-LIBS       += -L/usr/local/cuda/lib64 -lnvToolsExt -lnvrtc -lcudart -lcublas -lcufft -lnvrtc -lcuda
+LIBS       += -L/usr/local/cuda/lib64/stubs -lnvToolsExt -lnvrtc -lcudart -lcublas -lcufft -lnvrtc -lcuda
 EOF
 
-make -j 128 ARCH=arm-cuda VERSION=psmp
+make -j 16 ARCH=arm-cuda VERSION=psmp
 ldd exe/arm-cuda/cp2k.psmp
 
 [CLEAN]
-- 
Gitee


From 38bfa9fd835f004bcfa2e6a3c1190a1211db5909 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Tue, 5 Aug 2025 17:00:39 +0800
Subject: [PATCH 17/21] CP2K

---
 templates/CP2K/8.2/data.CP2K.arm.gpu.config | 8 +++-----
 1 file changed, 3 insertions(+), 5 deletions(-)

diff --git a/templates/CP2K/8.2/data.CP2K.arm.gpu.config b/templates/CP2K/8.2/data.CP2K.arm.gpu.config
index 393917a8..901d22b8 100644
--- a/templates/CP2K/8.2/data.CP2K.arm.gpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm.gpu.config
@@ -27,8 +27,6 @@ module use ./software/moduledeps/kgcc9.3.1-openmpi4.1.2
 module load libint/2.6.0
 ./jarvis -install fftw/3.3.8 gcc+mpi
 module load fftw/3.3.8
-#./jarvis -install kml/1.4.0/gcc gcc
-#./jarvis -install kml/1.6.0/gcc gcc
 ./jarvis -install kml/2.4.0/gcc gcc
 module load kml-gcc/2.4.0
 ./jarvis -install openblas/0.3.18 gcc
@@ -79,7 +77,7 @@ module load boost/1.72.0
 module use ./software/moduledeps/kgcc9.3.1-openmpi4.1.2
 module load libint/2.6.0
 module load fftw/3.3.8
-module load kml-gcc/1.6.0
+module load kml-gcc/2.4.0
 module load openblas/0.3.18
 module load lapack/3.8.0
 module load scalapack/2.1.0
@@ -158,8 +156,8 @@ LIBS       += $(SPGLIB_LIB)/libsymspg.a
 LIBS       += $(FFTW_LIB)/libfftw3.a
 LIBS       += $(FFTW_LIB)/libfftw3_threads.a
 LIBS       += -L$(GNU_PATH)/scalapack/2.1.0/lib -lscalapack
-LIBS       += -L$(GNU_PATH)/kml-gcc/1.6.0/lib/kblas/omp -lkblas
-LIBS       += -L$(GNU_PATH)/kml-gcc/1.6.0/lib -lklapack_full
+LIBS       += -L$(GNU_PATH)/kml-gcc/2.4.0/lib/kblas/omp -lkblas
+LIBS       += -L$(GNU_PATH)/kml-gcc/2.4.0/lib -lklapack_full
 LIBS       += -ldl -lpthread -lstdc++
 LIBS       += -L/usr/local/cuda/lib64/stubs -lnvToolsExt -lnvrtc -lcudart -lcublas -lcufft -lnvrtc -lcuda
 EOF
-- 
Gitee


From 0a514f744698849327f121ffb1711c5e14753610 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Wed, 6 Aug 2025 10:46:56 +0800
Subject: [PATCH 18/21] CP2K

---
 package/kml/2.2.0/gcc/install.sh | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/package/kml/2.2.0/gcc/install.sh b/package/kml/2.2.0/gcc/install.sh
index 8e702d52..924ca1d8 100644
--- a/package/kml/2.2.0/gcc/install.sh
+++ b/package/kml/2.2.0/gcc/install.sh
@@ -9,6 +9,9 @@ kml_version=2.2.0
 cd ${JARVIS_TMP}
 rm -rf boostkit-kml-${kml_version}-1.aarch64.rpm
 unzip -o ${JARVIS_DOWNLOAD}/BoostKit-kml_${kml_version}.zip
+rpm2cpio boostkit-kml-2.2.0-1.aarch64.rpm | cpio -idmv
+rm -rf /usr/local/kml
+cp -r ./usr/local/kml /usr/local/
 rpm --force --nodeps -ivh --relocate /usr/local/kml=$1 --badreloc=$1  boostkit-kml-${kml_version}-1.aarch64.rpm
 
 # generate full lapack
-- 
Gitee


From 939e85b7a9e09632d4b906d93ca525ba94f6bd29 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Wed, 6 Aug 2025 10:48:12 +0800
Subject: [PATCH 19/21] CP2K

---
 templates/CP2K/8.2/data.CP2K.arm.gpu.config | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/templates/CP2K/8.2/data.CP2K.arm.gpu.config b/templates/CP2K/8.2/data.CP2K.arm.gpu.config
index 901d22b8..98a730bc 100644
--- a/templates/CP2K/8.2/data.CP2K.arm.gpu.config
+++ b/templates/CP2K/8.2/data.CP2K.arm.gpu.config
@@ -8,6 +8,7 @@ cuda/11.4.0 https://developer.download.nvidia.com/compute/cuda/11.4.0/local_inst
 [DEPENDENCY]
 set -e
 set -x
+yum install python3-devel cmake -y
 ./jarvis -install kgcc/9.3.1 com
 module purge
 module use ./software/modulefiles
@@ -27,8 +28,8 @@ module use ./software/moduledeps/kgcc9.3.1-openmpi4.1.2
 module load libint/2.6.0
 ./jarvis -install fftw/3.3.8 gcc+mpi
 module load fftw/3.3.8
-./jarvis -install kml/2.4.0/gcc gcc
-module load kml-gcc/2.4.0
+./jarvis -install kml/2.2.0/gcc gcc
+module load kml-gcc/2.2.0
 ./jarvis -install openblas/0.3.18 gcc
 module load openblas/0.3.18
 ./jarvis -install lapack/3.8.0 gcc
@@ -41,7 +42,6 @@ module load spglib/1.16.0
 module load libxc/5.1.4
 ./jarvis -install gsl/2.6 gcc
 module load gsl/2.6
-module load openblas/0.3.18
 ./jarvis -install plumed/2.6.2 gcc+mpi
 module load plumed/2.6.2
 ./jarvis -install libvori/21.04.12 gcc
@@ -77,7 +77,7 @@ module load boost/1.72.0
 module use ./software/moduledeps/kgcc9.3.1-openmpi4.1.2
 module load libint/2.6.0
 module load fftw/3.3.8
-module load kml-gcc/2.4.0
+module load kml-gcc/2.2.0
 module load openblas/0.3.18
 module load lapack/3.8.0
 module load scalapack/2.1.0
@@ -156,8 +156,8 @@ LIBS       += $(SPGLIB_LIB)/libsymspg.a
 LIBS       += $(FFTW_LIB)/libfftw3.a
 LIBS       += $(FFTW_LIB)/libfftw3_threads.a
 LIBS       += -L$(GNU_PATH)/scalapack/2.1.0/lib -lscalapack
-LIBS       += -L$(GNU_PATH)/kml-gcc/2.4.0/lib/kblas/omp -lkblas
-LIBS       += -L$(GNU_PATH)/kml-gcc/2.4.0/lib -lklapack_full
+LIBS       += -L$(GNU_PATH)/kml-gcc/2.2.0/lib/kblas/omp -lkblas
+LIBS       += -L$(GNU_PATH)/kml-gcc/2.2.0/lib -lklapack_full
 LIBS       += -ldl -lpthread -lstdc++
 LIBS       += -L/usr/local/cuda/lib64/stubs -lnvToolsExt -lnvrtc -lcudart -lcublas -lcufft -lnvrtc -lcuda
 EOF
-- 
Gitee


From 4dba28f144ac4412399c9e0fd4c8b54fb5f31570 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Wed, 6 Aug 2025 16:15:22 +0800
Subject: [PATCH 20/21] CP2K

---
 package/lapack/3.10.1/bisheng/install.sh | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/package/lapack/3.10.1/bisheng/install.sh b/package/lapack/3.10.1/bisheng/install.sh
index b6577f95..5e5b2b88 100755
--- a/package/lapack/3.10.1/bisheng/install.sh
+++ b/package/lapack/3.10.1/bisheng/install.sh
@@ -1,7 +1,7 @@
 #!/bin/bash
 set -x
 set -e
-. $DOWNLOAD_TOOL -u $JARVIS_PROXY/Reference-LAPACK/lapack/archive/refs/tags/v3.10.1.tar.gz 
+. $DOWNLOAD_TOOL -u $JARVIS_PROXY/Reference-LAPACK/lapack/archive/refs/tags/v3.10.1.tar.gz -f lapack-3.10.1.tar.gz 
 cd ${JARVIS_TMP}
 tar -xvf ${JARVIS_DOWNLOAD}/lapack-3.10.1.tar.gz
 cd lapack-3.10.1
@@ -24,4 +24,4 @@ ln -s $1/lib64 $1/lib
 
 cd ..
 sed -i "s|\$(TOPSRCDIR)|$1/lib64|g" make.inc
-make -j $(nproc) blaslib
\ No newline at end of file
+make -j $(nproc) blaslib
-- 
Gitee


From f76379ceacf04de2db9fed0ab61fab46ba312a84 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?=E9=AB=98=E6=96=87=E5=B0=A7?= <2794580162@qq.com>
Date: Wed, 6 Aug 2025 17:31:03 +0800
Subject: [PATCH 21/21] CP2K

---
 .../CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config   | 13 ++++++++-----
 1 file changed, 8 insertions(+), 5 deletions(-)

diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
index 9a04f980..00360d05 100644
--- a/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config
@@ -75,15 +75,18 @@ case_dir = ${JARVIS_ROOT}/cp2k-7.1.0/benchmarks/QS/
 
 [BUILD]
 cd ./arch
-cp ${JARVIS_ROOT}/templates/CP2K/7.1/bisheng/Linux-arm-clang-opt.psmp ./
-sed -i "8s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1%g" Linux-arm-clang-opt.psmp
-sed -i "9s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang-opt.psmp
+cp ${JARVIS_ROOT}/templates/CP2K/7.1/bisheng/Linux-arm-clang.psmp ./
+sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2.1.0/hmpi1.1.1%g" Linux-arm-clang.psmp
+sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2.1.0/%g" Linux-arm-clang.psmp
+sed -i '60s|$(MPI_PATH).*|$(MPI_PATH)/scalapack-clang/2.1.0/lib/libscalapack.a|' Linux-arm-clang.psmp
 cd ..
  
-make -j 16 ARCH=Linux-arm-clang-opt VERSION=psmp
+make -j 16 ARCH=Linux-arm-clang VERSION=psmp || true
+
 
 [CLEAN]
-make -j 16 ARCH=Linux-arm-clang-opt VERSION=psmp clean
+make -j 16 ARCH=Linux-arm-clang VERSION=psmp clean
+
 
 [RUN]
 run = numactl -C 0-63  mpirun --allow-run-as-root -np 64 -x OMP_NUM_THREADS=1
-- 
Gitee