From c804959c74fd4ff5ac2db00b574fd5806db86d88 Mon Sep 17 00:00:00 2001
From: wanghanwen <1564586847@qq.com>
Date: Mon, 30 May 2022 17:42:26 +0800
Subject: [PATCH 1/2] =?UTF-8?q?=E6=96=B0=E5=A2=9ECP2K7.1=E4=B8=8Eabinit8.1?=
 =?UTF-8?q?0.3=E8=84=9A=E6=9C=AC=EF=BC=8C=E5=B9=B6=E4=BC=98=E5=8C=96?=
 =?UTF-8?q?=E4=BA=86=E5=85=B6=E9=83=A8=E5=88=86=E4=BE=9D=E8=B5=96=E7=9A=84?=
 =?UTF-8?q?=E8=84=9A=E6=9C=AC?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

---
 package/boost/1.72.0/install.sh               |   1 +
 package/fftw/3.3.8/install.sh                 |   4 +-
 package/gmp/6.2.0/install.sh                  |   6 +-
 package/hdf5/1.10.1/install.sh                |   4 +-
 package/lapack/3.8.0/install.sh               |   4 +-
 package/libint/2.6.0/install.sh               |  33 ++++-
 package/libvori/21.04.12/install.sh           |   2 +
 package/libxc/4.3.4/install.sh                |   1 +
 package/libxc/5.1.4/install.sh                |   1 +
 package/openblas/0.3.18/install.sh            |   1 +
 package/plumed/2.6.2/install.sh               |  18 ++-
 package/scalapack/2.1.0/install.sh            |  12 +-
 package/spglib/1.16.0/install.sh              |   2 +
 .../7.1/bisheng/Linux-x86-64-gfortran.psmp    |  64 ++++++++++
 .../CP2K/7.1/bisheng/data.CP2K.arm.cpu.config |  87 +++++++++++++
 .../8.10.3/.data.abinit.arm.gpu.config.swp    | Bin 0 -> 12288 bytes
 .../abinit/8.10.3/data.abinit.arm.gpu.config  | 116 ++++++++++++++++++
 .../hdf5/1.10.1/data.hdf5.arm.cpu.config      |   2 +-
 18 files changed, 344 insertions(+), 14 deletions(-)
 create mode 100644 templates/CP2K/7.1/bisheng/Linux-x86-64-gfortran.psmp
 create mode 100644 templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
 create mode 100644 templates/abinit/8.10.3/.data.abinit.arm.gpu.config.swp
 create mode 100644 templates/abinit/8.10.3/data.abinit.arm.gpu.config

diff --git a/package/boost/1.72.0/install.sh b/package/boost/1.72.0/install.sh
index d74792d..0dd9e71 100644
--- a/package/boost/1.72.0/install.sh
+++ b/package/boost/1.72.0/install.sh
@@ -3,6 +3,7 @@ set -x
 set -e
 . ${DOWNLOAD_TOOL} -u 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
 tar -xvf ${JARVIS_DOWNLOAD}/boost_1_72_0.tar.gz
 cd boost_1_72_0
 ./bootstrap.sh
diff --git a/package/fftw/3.3.8/install.sh b/package/fftw/3.3.8/install.sh
index 70e4666..54748a2 100644
--- a/package/fftw/3.3.8/install.sh
+++ b/package/fftw/3.3.8/install.sh
@@ -1,9 +1,9 @@
-#!/bin/bash
+#!/bin/bash 
 set -x
 set -e
 . ${DOWNLOAD_TOOL} -u http://www.fftw.org/fftw-3.3.8.tar.gz
 cd ${JARVIS_TMP}
 tar -xvf ${JARVIS_DOWNLOAD}/fftw-3.3.8.tar.gz
 cd fftw-3.3.8
-./configure --prefix=$1  --enable-shared --enable-threads --enable-openmp --enable-mpi
+./configure --prefix=$1  --enable-shared --enable-threads --enable-openmp --enable-mpi #--enable-float --enable-fma --enable-neon 
 make -j install
diff --git a/package/gmp/6.2.0/install.sh b/package/gmp/6.2.0/install.sh
index 650efaa..d62412a 100644
--- a/package/gmp/6.2.0/install.sh
+++ b/package/gmp/6.2.0/install.sh
@@ -1,9 +1,11 @@
 #!/bin/bash
 set -x
 set -e
+. ${DOWNLOAD_TOOL} -u https://gmplib.org/download/gmp/gmp-6.2.0.tar.xz
 cd ${JARVIS_TMP}
+rm -rf gmp-6.2.0
 tar -xvf ${JARVIS_DOWNLOAD}/gmp-6.2.0.tar.xz
 cd gmp-6.2.0
-./configure --prefix=$1
+./configure --enable-cxx --prefix=$1
 make -j
-make install
\ No newline at end of file
+make install
diff --git a/package/hdf5/1.10.1/install.sh b/package/hdf5/1.10.1/install.sh
index d7baecb..b2e8e3a 100644
--- a/package/hdf5/1.10.1/install.sh
+++ b/package/hdf5/1.10.1/install.sh
@@ -4,10 +4,10 @@ set -x
 set -e
 . ${DOWNLOAD_TOOL} -u https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.1/src/hdf5-1.10.1.tar.gz
 cd ${JARVIS_TMP}
+rm -rf hdf5-1.10.1
 tar -xvf ${JARVIS_DOWNLOAD}/hdf5-1.10.1.tar.gz
 cd hdf5-1.10.1
 #CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort -Wno-incompatible-pointer-types-discards-qualifiers
-./configure --prefix=$1 --build=aarch64-unknown-linux-gnu --build=aarch64-unknown-linux-gnu --enable-fortran --enable-static=yes --enable-parallel --enable-shared CFLAGS="-O3 -fPIC -Wno-incompatible-pointer-types-discards-qualifiers -Wno-non-literal-null-conversion" FCFLAGS="-O3 -fPIC" LDFLAGS="-Wl,--build-id"
-sed -i '11835c wl="-Wl,"' libtool
+./configure --prefix=$1  --enable-fortran --enable-static=yes --enable-parallel --enable-shared
 make -j
 make install
diff --git a/package/lapack/3.8.0/install.sh b/package/lapack/3.8.0/install.sh
index dc4942a..1a5869e 100644
--- a/package/lapack/3.8.0/install.sh
+++ b/package/lapack/3.8.0/install.sh
@@ -1,10 +1,12 @@
 #!/bin/bash
 set -x
 set -e
+. $DOWNLOAD_TOOL -u https://www.cp2k.org/static/downloads/lapack-3.8.0.tgz
 cd ${JARVIS_TMP}
+rm -rf lapack-3.0
 tar -xvf ${JARVIS_DOWNLOAD}/lapack-3.8.0.tgz
 cd lapack-3.8.0
 cp make.inc.example make.inc
 make -j
 mkdir $1/lib/
-cp *.a $1/lib/
\ No newline at end of file
+cp *.a $1/lib/
diff --git a/package/libint/2.6.0/install.sh b/package/libint/2.6.0/install.sh
index d48e3eb..69760ea 100644
--- a/package/libint/2.6.0/install.sh
+++ b/package/libint/2.6.0/install.sh
@@ -1,19 +1,44 @@
 #!/bin/bash
 set -x
 set -e
+. ${DOWNLOAD_TOOL} -u https://github.com/evaleev/libint/archive/v2.6.0.tar.gz -f libint-2.6.0.tar.gz
 cd ${JARVIS_TMP}
-export GCC_LIBS=/home/HT3/HPCRunner2/software/libs/kgcc9
+#export GCC_LIBS=/home/HT3/HPCRunner2/software/libs/kgcc9
+rm -rf libint-2.6.0
 tar -xvf ${JARVIS_DOWNLOAD}/libint-2.6.0.tar.gz
 cd libint-2.6.0
 ./autogen.sh
 mkdir build
 cd build
-export LDFLAGS="-L${GCC_LIBS}/gmp/6.2.0/lib -L${GCC_LIBS}/boost/1.72.0/lib"
-export CPPFLAGS="-I${GCC_LIBS}/gmp/6.2.0/include -I${GCC_LIBS}/boost/1.72.0/include"
+
+array=(${LD_LIBRARY_PATH//:/ })
+for var in ${array[@]}
+do
+   if [[ -e $var/libgmp.so ]];then
+	gmp_path=${var%/*}
+   fi
+   if [[ -e $var/libboost_thread.so ]];then
+        boost_path=${var%/*}
+   fi
+done
+
+if [ ! -n "$gmp_path" ];then
+	echo "Please load gmp."
+	exit 1
+fi
+
+if [ ! -n "$boost_path"	];then
+        echo "Please load boost."
+        exit 1
+fi
+
+
+export LDFLAGS="-L$gmp_path/lib -L$boost_path/lib"
+export CPPFLAGS="-I$gmp_path/include -I$boost_path/include"
 ../configure CXX=mpicxx --enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-max-am=4 --with-eri-max-am=4,3 --with-eri2-max-am=6,5 --with-eri3-max-am=6,5 --with-opt-am=3 --enable-generic-code --disable-unrolling --with-libint-exportdir=libint_cp2k_lmax4
 make export
 tar -xvf libint_cp2k_lmax4.tgz
 cd libint_cp2k_lmax4
 ./configure --prefix=$1 CC=mpicc CXX=mpicxx FC=mpifort --enable-fortran --enable-shared
-make -j 32
+make -j
 make install
diff --git a/package/libvori/21.04.12/install.sh b/package/libvori/21.04.12/install.sh
index 9f78232..b32ef5b 100644
--- a/package/libvori/21.04.12/install.sh
+++ b/package/libvori/21.04.12/install.sh
@@ -1,7 +1,9 @@
 #!/bin/bash
 set -x
 set -e
+. ${DOWNLOAD_TOOL} -u https://brehm-research.de/files/libvori-210412.tar.gz
 cd ${JARVIS_TMP}
+rm -rf libvori-210412
 tar -xzvf ${JARVIS_DOWNLOAD}/libvori-210412.tar.gz
 cd libvori-210412
 mkdir build
diff --git a/package/libxc/4.3.4/install.sh b/package/libxc/4.3.4/install.sh
index 84078c2..6f8273c 100644
--- a/package/libxc/4.3.4/install.sh
+++ b/package/libxc/4.3.4/install.sh
@@ -3,6 +3,7 @@ set -x
 set -e
 . ${DOWNLOAD_TOOL} -u http://forge.abinit.org/fallbacks/libxc-4.3.4.tar.gz
 cd ${JARVIS_TMP}
+rm -rf libxc-4.3.4
 tar -xvf ${JARVIS_DOWNLOAD}/libxc-4.3.4.tar.gz
 cd libxc-4.3.4
 ./configure  --prefix=$1  
diff --git a/package/libxc/5.1.4/install.sh b/package/libxc/5.1.4/install.sh
index bc3fb33..0b67b55 100644
--- a/package/libxc/5.1.4/install.sh
+++ b/package/libxc/5.1.4/install.sh
@@ -3,6 +3,7 @@ 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
+rm -rf libxc-5.1.4
 tar -xvf ${JARVIS_DOWNLOAD}/libxc-5.1.4.tar.gz
 cd libxc-5.1.4
 sed -i 21305s/lt_lt_prog_compiler_wl/lt_prog_compiler_wl/g configure
diff --git a/package/openblas/0.3.18/install.sh b/package/openblas/0.3.18/install.sh
index 1f5d0c4..b3dd404 100644
--- a/package/openblas/0.3.18/install.sh
+++ b/package/openblas/0.3.18/install.sh
@@ -3,6 +3,7 @@ set -x
 set -e
 . ${DOWNLOAD_TOOL} -u https://github.com/xianyi/OpenBLAS/archive/refs/tags/v0.3.18.tar.gz -f OpenBLAS-0.3.18.tar.gz
 cd ${JARVIS_TMP}
+rm -rf OpenBLAS-0.3.18
 tar -xzvf ${JARVIS_DOWNLOAD}/OpenBLAS-0.3.18.tar.gz
 cd OpenBLAS-0.3.18
 make -j 
diff --git a/package/plumed/2.6.2/install.sh b/package/plumed/2.6.2/install.sh
index a75c28b..95b1d76 100644
--- a/package/plumed/2.6.2/install.sh
+++ b/package/plumed/2.6.2/install.sh
@@ -1,9 +1,25 @@
 #!/bin/bash
 set -x
 set -e
+. ${DOWNLOAD_TOOL} -u https://www.cp2k.org/static/downloads/plumed-2.6.2.tgz
 cd ${JARVIS_TMP}
+rm -rf plumed-2.6.2
 tar -xvf ${JARVIS_DOWNLOAD}/plumed-2.6.2.tgz
 cd plumed-2.6.2
-./configure CXX=mpicxx CC=mpicc FC=mpifort --prefix=$1 --enable-external-blas --enable-gsl --enable-external-lapack LDFLAGS=-L/home//HT3/HPCRunner2/package/lapack/3.8.0/lapack-3.8.0/ LIBS="-lrefblas –llapack"
+
+array=(${LD_LIBRARY_PATH//:/ })
+for var in ${array[@]}
+do
+   if [[ -e $var/libopenblas.so ]];then
+        openblas_path=$var
+   fi
+done
+
+if [ ! -n "$openblas_path" ];then
+        echo "Please load openblas."
+        exit 1
+fi
+
+./configure CXX=mpicxx CC=mpicc FC=mpifort --prefix=$1 --enable-external-blas --enable-gsl --enable-external-lapack LDFLAGS=-L$openblas_path LIBS="-lopenblas"
 make -j
 make install
diff --git a/package/scalapack/2.1.0/install.sh b/package/scalapack/2.1.0/install.sh
index 4bd2e3a..ee61abb 100644
--- a/package/scalapack/2.1.0/install.sh
+++ b/package/scalapack/2.1.0/install.sh
@@ -3,9 +3,19 @@ set -x
 set -e
 cd ${JARVIS_TMP}
 . ${DOWNLOAD_TOOL} -u http://www.netlib.org/scalapack/scalapack-2.1.0.tgz
+rm -rf scalapack-2.1.0
 tar  -xvf ${JARVIS_DOWNLOAD}/scalapack-2.1.0.tgz
 cd scalapack-2.1.0
 cp SLmake.inc.example SLmake.inc
-make
+
+LAPACK_PATH=$1
+LAPACK_PATH=${LAPACK_PATH%/*/*/*}
+LAPACK_PATH=${LAPACK_PATH}/lapack/3.8.0/lib
+
+sed -i "58s%-lblas%${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
+mkdir -p $1/include
+cp SRC/*.h $1/include
diff --git a/package/spglib/1.16.0/install.sh b/package/spglib/1.16.0/install.sh
index c1877ea..8b92d2d 100644
--- a/package/spglib/1.16.0/install.sh
+++ b/package/spglib/1.16.0/install.sh
@@ -1,7 +1,9 @@
 #!/bin/bash
 set -x
 set -e
+. ${DOWNLOAD_TOOL} -u https://github.com/spglib/spglib/archive/refs/tags/v1.16.0.tar.gz -f spglib-1.16.0.tar.gz
 cd ${JARVIS_TMP}
+rm -rf spglib-1.16.0
 tar -xvf ${JARVIS_DOWNLOAD}/spglib-1.16.0.tar.gz
 cd spglib-1.16.0
 mkdir build
diff --git a/templates/CP2K/7.1/bisheng/Linux-x86-64-gfortran.psmp b/templates/CP2K/7.1/bisheng/Linux-x86-64-gfortran.psmp
new file mode 100644
index 0000000..d15c650
--- /dev/null
+++ b/templates/CP2K/7.1/bisheng/Linux-x86-64-gfortran.psmp
@@ -0,0 +1,64 @@
+# Tested with: GFortran 7.4.0, MPICH 3.3, LAPACK 3.8.0, ScaLAPACK 2.0.2, FFTW 3.3, Libint 2.6.0, Libxc 4.3.4, libxsmm 1.14, ELPA 2019.05.001, PLUMED 2.5.2, SPGLIB 1.12.2
+# Author: Matthias Krack (matthias.krack@psi.ch, PSI, December 2019)
+
+CC          = mpicc
+FC          = mpif90
+LD          = mpif90
+AR          = ar -r
+
+
+MPI_PATH        = path1
+GNU_PATH        = path2
+
+include       $(MPI_PATH)/plumed/2.6.2/lib/plumed/src/lib/Plumed.inc.static
+
+ELPA_VER    = 2019.05.001
+ELPA_INC    = $(MPI_PATH)/elpa/$(ELPA_VER)/include/elpa_openmp-$(ELPA_VER)
+ELPA_LIB    = $(MPI_PATH)/elpa/$(ELPA_VER)/lib
+
+FFTW_INC    = $(MPI_PATH)/fftw/3.3.8/include
+FFTW_LIB    = $(MPI_PATH)/fftw/3.3.8/lib
+
+LIBINT_INC  = $(MPI_PATH)/libint/2.6.0/include
+LIBINT_LIB  = $(MPI_PATH)/libint/2.6.0/lib
+
+LIBXC_INC   = $(GNU_PATH)/libxc/4.3.4/include
+LIBXC_LIB   = $(GNU_PATH)/libxc/4.3.4/lib
+
+SPGLIB_INC  = $(GNU_PATH)/spglib/1.16.0/include
+SPGLIB_LIB  = $(GNU_PATH)/spglib/1.16.0/lib64
+
+#LIBXSMM_INC = $(GNU_PATH)/libxsmm/1.14/include
+#LIBXSMM_LIB = $(GNU_PATH)/libxsmm/1.14/lib
+
+CFLAGS      = -O2 -g -mtune=native
+
+DFLAGS      = -D__FFTW3 -D__LIBINT -D__LIBXC -D__ELPA  #-D__LIBXSMM -D__ELPA
+DFLAGS     += -D__MPI_VERSION=3 -D__PLUMED2 -D__SPGLIB
+DFLAGS     += -D__parallel -D__SCALAPACK
+
+FCFLAGS     = $(CFLAGS) $(DFLAGS)
+FCFLAGS    += -ffree-form -ffree-line-length-none
+FCFLAGS    += -fopenmp
+FCFLAGS    += -ftree-vectorize -funroll-loops -std=f2008
+FCFLAGS    += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
+FCFLAGS    += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) #-I$(LIBXSMM_INC)
+
+LDFLAGS     = $(FCFLAGS) -static-libgfortran
+
+LIBS        = $(PLUMED_DEPENDENCIES) -L$(GNU_PATH)/gsl/2.6/lib/ -lgsl -lgslcblas -lz
+LIBS       += $(ELPA_LIB)/libelpa_openmp.a
+LIBS       += $(LIBXC_LIB)/libxcf03.a
+LIBS       += $(LIBXC_LIB)/libxc.a
+LIBS       += $(LIBINT_LIB)/libint2.a
+LIBS       += $(SPGLIB_LIB)/libsymspg.a
+LIBS       += $(FFTW_LIB)/libfftw3.a
+LIBS       += $(FFTW_LIB)/libfftw3_threads.a
+LIBS       +=
+#LIBS       += $(LIBXSMM_LIB)/libxsmmf.a
+#LIBS       += $(LIBXSMM_LIB)/libxsmm.a
+LIBS       += $(MPI_PATH)/scalapack-lapack-bisheng/2.1.0/lib/libscalapack.a
+LIBS       += $(GNU_PATH)/lapack-bisheng/3.8.0/lib/liblapack.a
+LIBS       += $(GNU_PATH)/lapack-bisheng/3.8.0/lib/librefblas.a
+LIBS       += -ldl -lpthread -lstdc++
+
diff --git a/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
new file mode 100644
index 0000000..031a5a5
--- /dev/null
+++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm.cpu.config
@@ -0,0 +1,87 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+cp2k/7.1 https://github.com/cp2k/cp2k/archive/v7.1.0.tar.gz cp2k-7.1.tar.gz
+dbcsr/2.0.1 https://github.com/cp2k/dbcsr/releases/download/v2.0.1/dbcsr-2.0.1.tar.gz
+
+
+[DEPENDENCY]
+module purge
+module use ./software/modulefiles
+./jarvis -install bisheng/2.1.0 com
+module load bisheng2/2.1.0
+export CC=clang CXX=clang++ FC=flang
+
+#./jarvis -install kgcc/9.3.1 com
+#module load kgcc9/9.3.1
+#export CC=gcc CXX=g++ FC=gfortran
+
+./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 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
+#./jarvis -install fftw/3.3.8 clang
+module load openblas/0.3.18
+module load gsl/2.6
+module load hmpi1/1.1.1
+module load gmp/6.2.0
+module load boost/1.72.0 
+
+export CC=mpicc CXX=mpicxx FC=mpifort
+./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 plumed/2.6.2 clang+mpi
+module load scalapack-lapack-bisheng/2.1.0 openblas/0.3.18
+./jarvis -install elpa/2019.05.001 clang+mpi
+
+[ENV]
+module purge
+module use ./software/modulefiles
+module load bisheng2/2.1.0
+#module load kgcc9/9.3.1
+module load hmpi1/1.1.1
+module load gsl/2.6
+
+[APP]
+app_name = CP2K
+build_dir = ${JARVIS_ROOT}
+binary_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/cp2k-7.1/exe/local-cuda/
+case_dir = ${JARVIS_ROOT}/software/apps/bisheng2/hmpi1/cp2k-7.1/benchmarks/QS/
+
+[BUILD]
+cd ${JARVIS_TMP}
+rm -rf cp2k-7.1.0
+tar -zxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz
+cd cp2k-7.1.0
+cd exts/dbcsr
+cp $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz ./
+tar -xvf dbcsr-2.0.1.tar.gz
+cd dbcsr-2.0.1
+mv * ../
+cd ../../../arch
+mv Linux-x86-64-gfortran.psmp Linux-x86-64-gfortran.psmp.bak
+cp ${JARVIS_ROOT}/templates/CP2K/8.2/bisheng/Linux-x86-64-gfortran.psmp ./
+sed -i "10s%path1%${JARVIS_ROOT}/software/libs/bisheng2/hmpi1%g" Linux-x86-64-gfortran.psmp
+sed -i "11s%path2%${JARVIS_ROOT}/software/libs/bisheng2%g" Linux-x86-64-gfortran.psmp
+cd ..
+ 
+make -j ARCH=Linux-x86-64-gfortran VERSION=psmp
+
+[CLEAN]
+cd $JARVIS_TMP
+tar -jxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz
+
+make -j 128 ARCH=local-cuda VERSION=psmp clean
+
+[RUN]
+run = numactl -C 0-63  mpirun --allow-run-as-root -x CUDA_VISIBLE_DEVICES=0,1 -np 64 -x OMP_NUM_THREADS=1
+binary = cp2k.psmp H2O-256.inp
+nodes = 1
+
diff --git a/templates/abinit/8.10.3/.data.abinit.arm.gpu.config.swp b/templates/abinit/8.10.3/.data.abinit.arm.gpu.config.swp
new file mode 100644
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diff --git a/templates/abinit/8.10.3/data.abinit.arm.gpu.config b/templates/abinit/8.10.3/data.abinit.arm.gpu.config
new file mode 100644
index 0000000..0b8cd74
--- /dev/null
+++ b/templates/abinit/8.10.3/data.abinit.arm.gpu.config
@@ -0,0 +1,116 @@
+[SERVER]
+11.11.11.11
+
+[DOWNLOAD]
+abinit/8.10.3 https://www.abinit.org/sites/default/files/packages/abinit-8.10.3.tar.gz
+atompaw/4.0.1.0 http://forge.abinit.org/fallbacks/atompaw-4.0.1.0.tar.gz
+bigdft/1.7.1.25 http://forge.abinit.org/fallbacks/bigdft-1.7.1.25.tar.gz
+libxc/3.0.0 http://forge.abinit.org/fallbacks/libxc-3.0.0.tar.gz
+wannier90/2.0.1.1 http://forge.abinit.org/fallbacks/wannier90-2.0.1.1.tar.gz
+abinit_package https://github.com/abinit/abinit/files/3586400/0001-Patching-m_polynomial_coeff.F90-for-ability-to-compi.patch.txt abinit_patch-8.10.3.patch
+
+[DEPENDENCY]
+module use ./software/modulefiles
+module purge
+./jarvis -install kgcc/9.3.0 com
+module load kgcc9/9.3.0
+export CC=gcc CXX=g++ FC=gfortran
+./jarvis -install hmpi/1.1.1 gcc
+module load hmpi1/1.1.1
+export CC=mpicc CXX=mpicxx FC=mpifort
+./jarvis -install package/hdf5/1.10.1 gcc+mpi
+./jarvis -install package/pnetcdf/1.11.2 gcc+mpi
+./jarvis -install package/netcdf/4.7.0 gcc+mpi
+./jarvis -install package/openblas/0.3.18 gcc
+
+
+[ENV]
+module use ./software/modulefiles
+module purge
+module load kgcc9/9.3.1
+#module load bisheng2/2.1.0
+module load hmpi1/1.1.1
+module load hdf5/1.10.1  
+module load pnetcdf/1.11.2   
+module load netcdf/4.7.0
+module load openblas/0.3.18
+export CC=mpicc CXX=mpicxx FC=mpifort
+
+[APP]
+app_name = abinit
+build_dir = $JARVIS_ROOT
+binary_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit
+case_dir = $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit
+
+[BUILD]
+set -x
+set -e
+
+#mkdir -p $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit
+#rm -rf $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit/*
+#cd $JARVIS_ROOT/software/apps/bisheng2/hmpi1/abinit
+
+cd ${JARVIS_TMP}
+ABINIT_INSTALL_DIR="$JARVIS_ROOT/software/apps/kgcc9/hmpi1/abinit/"
+
+MPI_HOME=`which mpicc`
+MPI_HOME=${MPI_HOME%/*/*}
+
+
+hdf5_path=`which h5diff`
+hdf5_path=${hdf5_path%/*/*}
+netcdf_path=`nc-config --prefix`
+pnetcdf_path=`pnetcdf-config --prefix`
+
+array=(${LD_LIBRARY_PATH//:/ })
+for var in ${array[@]}
+do
+   if [[ $var =~ "openblas" ]];then
+           openblas_path=${var%/*}
+   fi
+done
+
+
+export CPPFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include -I${netcdf_path}/include -I$MPI_HOME/include"
+
+export CFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include -I${netcdf_path}/include -I$MPI_HOME/include "
+
+export CXXFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include -I${netcdf_path}/include -I$MPI_HOME/include "
+
+export FCFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include"
+
+export FFLAGS=" -I${hdf5_path}/include -I${pnetcdf_path}/include"
+
+export LDFLAGS=" -L${hdf5_path}/lib -L${pnetcdf_path}/lib -L${netcdf_path}/lib"
+
+rm -rf abinit-8.10.3
+tar -zxvf $JARVIS_DOWNLOAD/abinit-8.10.3.tar.gz
+cd abinit-8.10.3
+temp_path=`pwd`
+
+cp $JARVIS_DOWNLOAD/abinit_patch-8.10.3.patch  ./
+cd ./src
+patch -p2 < ../abinit_patch-8.10.3.patch
+cd ..
+
+mkdir extral
+cd extral
+cp $JARVIS_DOWNLOAD/atompaw-4.0.1.0.tar.gz ./
+cp $JARVIS_DOWNLOAD/bigdft-1.7.1.25.tar.gz ./
+cp $JARVIS_DOWNLOAD/libxc-3.0.0.tar.gz ./
+cp $JARVIS_DOWNLOAD/wannier90-2.0.1.1.tar.gz ./
+cd ..
+mkdir build
+cd build
+../configure FC=mpif90 --enable-mpi --with-mpi-prefix=$MPI_HOME --with-dft-flavor="libxc+atompaw" --with-trio-flavor="netcdf" --with-tardir=$temp_path/extral --with-netcdf-incs="-I${netcdf_path}/include" --with-netcdf-libs="-L${netcdf_path}/lib -lnetcdf -L${netcdf_path}/lib -lnetcdff" FCFLAGS="-g -O2 -ffree-line-length-none" --with-linalg-libs="-L${openblas_path}/ -lblas -llapack"  --prefix=$ABINIT_INSTALL_DIR 
+
+FC=mpif90 CC=mpicc CXX=mpicxx make multi multi_nprocs=96
+
+
+[CLEAN]
+./clean_build
+
+[RUN]
+run =
+binary =
+nodes = 1
diff --git a/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config b/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config
index 9fda53b..4408e90 100644
--- a/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config
+++ b/templates/hdf5/1.10.1/data.hdf5.arm.cpu.config
@@ -26,7 +26,7 @@ binary_dir =
 case_dir = 
 
 [BUILD]
-./jarvis -install hdf5/1.10.1 clang+mpi
+./jarvis -install hdf5/1.10.1/clang clang+mpi
 
 [RUN]
 run = 
-- 
Gitee


From 0809a725c8854751caa6f1dd15a832e535fb12fc Mon Sep 17 00:00:00 2001
From: wanghanwen <wanghanwen3@huawei.com>
Date: Mon, 30 May 2022 12:16:17 +0000
Subject: [PATCH 2/2] update
 templates/abinit/8.10.3/data.abinit.arm.gpu.config.

---
 templates/abinit/8.10.3/data.abinit.arm.gpu.config | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/templates/abinit/8.10.3/data.abinit.arm.gpu.config b/templates/abinit/8.10.3/data.abinit.arm.gpu.config
index 0b8cd74..9af5025 100644
--- a/templates/abinit/8.10.3/data.abinit.arm.gpu.config
+++ b/templates/abinit/8.10.3/data.abinit.arm.gpu.config
@@ -12,8 +12,8 @@ abinit_package https://github.com/abinit/abinit/files/3586400/0001-Patching-m_po
 [DEPENDENCY]
 module use ./software/modulefiles
 module purge
-./jarvis -install kgcc/9.3.0 com
-module load kgcc9/9.3.0
+./jarvis -install kgcc/9.3.1 com
+module load kgcc9/9.3.1
 export CC=gcc CXX=g++ FC=gfortran
 ./jarvis -install hmpi/1.1.1 gcc
 module load hmpi1/1.1.1
-- 
Gitee