From 976ccb0f87fcba1738865f14ce3d2306acf7d721 Mon Sep 17 00:00:00 2001 From: wanghanwen <1564586847@qq.com> Date: Mon, 6 Jun 2022 14:36:41 +0800 Subject: [PATCH] =?UTF-8?q?=E6=9B=B4=E6=96=B0readme=E9=80=82=E9=85=8D?= =?UTF-8?q?=E5=88=97=E8=A1=A8=EF=BC=8C=E6=96=B0=E5=A2=9Egromacs=E4=BB=A5?= =?UTF-8?q?=E5=8F=8A=E9=83=A8=E5=88=86=E4=BE=9D=E8=B5=96=E8=84=9A=E6=9C=AC?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- package/elpa/2019.05.001/install.sh | 34 ++++++++ package/gsl/2.6/install.sh | 11 +++ package/hdf5/1.10.1/clang/install.sh | 14 ++++ package/lapack/3.8.0/bisheng/install.sh | 19 +++++ .../scalapack/2.1.0/lapack-bisheng/install.sh | 20 +++++ .../1.21.0/data.grib_api.arm.cpu.config | 38 +++++++++ .../bisheng/.data.gromacs.arm.gpu.config.swp} | Bin 12288 -> 12288 bytes .../bisheng/data.gromacs.arm.gpu.config | 78 ++++++++++++++++++ 8 files changed, 214 insertions(+) create mode 100644 package/elpa/2019.05.001/install.sh create mode 100644 package/gsl/2.6/install.sh create mode 100644 package/hdf5/1.10.1/clang/install.sh create mode 100644 package/lapack/3.8.0/bisheng/install.sh create mode 100644 package/scalapack/2.1.0/lapack-bisheng/install.sh create mode 100644 templates/grib_api/1.21.0/data.grib_api.arm.cpu.config rename templates/{abinit/8.10.3/.data.abinit.arm.gpu.config.swp => gromacs/2019.3/bisheng/.data.gromacs.arm.gpu.config.swp} (64%) create mode 100644 templates/gromacs/2019.3/bisheng/data.gromacs.arm.gpu.config diff --git a/package/elpa/2019.05.001/install.sh b/package/elpa/2019.05.001/install.sh new file mode 100644 index 0000000..01bb474 --- /dev/null +++ b/package/elpa/2019.05.001/install.sh @@ -0,0 +1,34 @@ +#!/bin/bash +set -x +set -e +. ${DOWNLOAD_TOOL} -u https://www.cp2k.org/static/downloads/elpa-2019.05.001.tar.gz +cd ${JARVIS_TMP} +rm -rf elpa-2019.05.001 +tar -xvf ${JARVIS_DOWNLOAD}/elpa-2019.05.001.tar.gz +cd elpa-2019.05.001 + +array=(${LD_LIBRARY_PATH//:/ }) +for var in ${array[@]} +do + if [[ -e $var/libopenblas.so ]];then + openblas_path=$var + fi + if [[ -e $var/libscalapack.a ]];then + scalapack_path=$var + fi +done + +if [ ! -n "$openblas_path" ];then + echo "Please load openblas." + exit 1 +fi +if [ ! -n "$scalapack_path" ];then + echo "Please load scalapack." + exit 1 +fi + + +./configure --prefix=$1 --enable-openmp --enable-shared=no LIBS="$scalapack_path/libscalapack.a $openblas_path/libopenblas.a" --disable-sse --disable-sse-assembly --disable-avx --disable-avx2 + +make -j +make install diff --git a/package/gsl/2.6/install.sh b/package/gsl/2.6/install.sh new file mode 100644 index 0000000..4a7effc --- /dev/null +++ b/package/gsl/2.6/install.sh @@ -0,0 +1,11 @@ +#!/bin/bash +set -x +set -e +. ${DOWNLOAD_TOOL} -u http://mirrors.ustc.edu.cn/gnu/gsl/gsl-2.6.tar.gz +cd ${JARVIS_TMP} +rm -rf gsl-2.6 +tar -xvf ${JARVIS_DOWNLOAD}/gsl-2.6.tar.gz +cd gsl-2.6 +./configure --prefix=$1 +make -j +make install diff --git a/package/hdf5/1.10.1/clang/install.sh b/package/hdf5/1.10.1/clang/install.sh new file mode 100644 index 0000000..1050eaf --- /dev/null +++ b/package/hdf5/1.10.1/clang/install.sh @@ -0,0 +1,14 @@ +#download from https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.10/hdf5-1.10.1/src/hdf5-1.10.1.tar.gz +#!/bin/bash +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 +make -j +make install diff --git a/package/lapack/3.8.0/bisheng/install.sh b/package/lapack/3.8.0/bisheng/install.sh new file mode 100644 index 0000000..b163ae1 --- /dev/null +++ b/package/lapack/3.8.0/bisheng/install.sh @@ -0,0 +1,19 @@ +#!/bin/bash +set -x +set -e +cd ${JARVIS_TMP} +tar -xvf ${JARVIS_DOWNLOAD}/lapack-3.8.0.tgz +cd lapack-3.8.0 +cp make.inc.example make.inc +sed -i '11s/gcc/clang/g' ./make.inc +sed -i '12s/$/& -march=native/g' ./make.inc +sed -i '22s/gfortran/flang/g' ./make.inc +sed -i '23s/-frecursive$//g' ./make.inc +sed -i '25s/-frecursive$//g' ./make.inc +sed -i '30s/gfortran/flang/g' ./make.inc +sed -i '50s/^/# /g' ./make.inc +sed -i '54s/^#//g' ./make.inc +make -j +mkdir $1/lib/ +cp *.a $1/lib/ +cp -r LAPACKE/include $1/ diff --git a/package/scalapack/2.1.0/lapack-bisheng/install.sh b/package/scalapack/2.1.0/lapack-bisheng/install.sh new file mode 100644 index 0000000..b2b6072 --- /dev/null +++ b/package/scalapack/2.1.0/lapack-bisheng/install.sh @@ -0,0 +1,20 @@ +#!/bin/bash +set -x +set -e +cd ${JARVIS_TMP} +tar -xvf ${JARVIS_DOWNLOAD}/scalapack-2.1.0.tgz +cd scalapack-2.1.0 +cp SLmake.inc.example SLmake.inc +LAPACK_PATH=$1 +LAPACK_PATH=${LAPACK_PATH%/*/*/*} +LAPACK_PATH=${LAPACK_PATH}/lapack-bisheng/3.8.0/lib +sed -i "58s/-lblas//g" ./SLmake.inc +sed -i "59s/-llapack//g" ./SLmake.inc +sed -i "58s%$%${LAPACK_PATH}/librefblas.a%g" ./SLmake.inc +sed -i "59s%$%${LAPACK_PATH}/liblapack.a%g" ./SLmake.inc +sed -i '17a $(LIBS) += -fuse-ld=lld' REDIST/TESTING/Makefile +make +mkdir -p $1/lib +cp *.a $1/lib +mkdir -p $1/include +cp SRC/*.h $1/include diff --git a/templates/grib_api/1.21.0/data.grib_api.arm.cpu.config b/templates/grib_api/1.21.0/data.grib_api.arm.cpu.config new file mode 100644 index 0000000..ddd6931 --- /dev/null +++ b/templates/grib_api/1.21.0/data.grib_api.arm.cpu.config @@ -0,0 +1,38 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +grib_api/1.21.0 https://github.com/weathersource/grib_api/archive/refs/tags/v1.21.0.tar.gz grib_api-1.21.0.tar.gz + +[DEPENDENCY] +module use ./software/modulefiles +module purge +./jarvis -install bisheng/2.1.0 com +module load bisheng2/2.1.0 +export CC=clang CXX=clang++ FC=flang +./jarvis -install hmpi/1.1.1 clang +module load hmpi1/1.1.1 +./jarvis -install pnetcdf/1.11.2 clang+mpi +./jarvis -install netcdf/4.7.0 clang+mpi + +[ENV] +module purge +module use ${JARVIS_ROOT}/software/modulefiles +module add bisheng2/2.1.0 +module add hmpi1/1.1.1 +module add netcdf/4.7.0 pnetcdf/1.11.2 +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort + +[APP] +app_name = grib_api +build_dir = ${JARVIS_ROOT} +binary_dir = +case_dir = + +[BUILD] +./jarvis -install grib_api/1.21.0 clang+mpi + +[RUN] +run = +binary = +node = 1 diff --git a/templates/abinit/8.10.3/.data.abinit.arm.gpu.config.swp b/templates/gromacs/2019.3/bisheng/.data.gromacs.arm.gpu.config.swp similarity index 64% rename from templates/abinit/8.10.3/.data.abinit.arm.gpu.config.swp rename to templates/gromacs/2019.3/bisheng/.data.gromacs.arm.gpu.config.swp index 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