diff --git a/templates/duns/2.7.1/data.container-duns.arm.cpu.config b/templates/duns/2.7.1/data.container-duns.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..3f0cf26954549a4dcc4a085b4fc485dd508b98f7 --- /dev/null +++ b/templates/duns/2.7.1/data.container-duns.arm.cpu.config @@ -0,0 +1,63 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +duns/2.7.1 https://sourceforge.net/projects/duns/files/duns/duns-2.7.1/duns-2.7.1-src.tar.bz2 +duns_test/2.7.1 https://sourceforge.net/projects/duns/files/duns/duns-2.7.1/duns-2.7.1-test.tar.bz2 + +[DEPENDENCY] +set -e +set -x +yum install libX11 libX11-devel -y +rm ${JARVIS_ROOT}/duns-2.7.1 -rf +tar -xjf ${JARVIS_DOWNLOAD}/duns-2.7.1-src.tar.bz2 -C ${JARVIS_ROOT} +tar -xjf ${JARVIS_DOWNLOAD}/duns-2.7.1-test.tar.bz2 -C ${JARVIS_ROOT} + +[ENV] +export JARVIS_ROOT=/hpcrunner +export DUNSARCH=linux +export DUNSPATH27=${JARVIS_ROOT}/duns-2.7.1 +export PATH=$DUNSPATH27/util:${JARVIS_ROOT}/software/libs/bisheng4.0.0/duns/2.7.1/bin:$PATH + +[APP] +app_name = duns +build_dir = ${JARVIS_ROOT}/duns-2.7.1 +binary_dir = +case_dir = ${JARVIS_ROOT}/duns-2.7.1/test/serial/cduct + +[BUILD] + +BSLIB=$(dirname `which clang`) +BSLIB=$(dirname $BSLIB) +BSLIB=${BSLIB}/lib + +sed -i '10s/g77/flang/' makesystem/Makesystem_linux +sed -i '11s/gcc/clang/' makesystem/Makesystem_linux +sed -i '12s/g++/clang++/' makesystem/Makesystem_linux +sed -i '13s/gcc/clang/' makesystem/Makesystem_linux +sed -i '14s/gcc/clang/' makesystem/Makesystem_linux +sed -i "23c CFLAGS = -O2 -Wno-implicit-function-declaration -Wno-implicit-int" makesystem/Makesystem_linux +sed -i "28s#.*#SYSLIBS = -L${BSLIB} -Wl,-Bdynamic -lgcc_s -lm -lflang -lpgmath#" makesystem/Makesystem_linux +sed -i '29s#.*#GRAFLIBS = -lmbgrafic -lgrafic -L/lib64 -Wl,-Bdynamic -lX11 -lflang#' makesystem/Makesystem_linux +sed -i '339s/help()/help(0)/' src/main.cpp +sed -i '345s/help()/help(0)/' src/main.cpp +sed -i '349s/help()/help(0)/' src/main.cpp +sed -i 's/getline/getline1/g' `grep getline -rl --include="*" ./` +cd lib; make && make install +cd ..; dunssource 3d all +cd duns-3d-all +make +mkdir -p ${JARVIS_LIBS}/bisheng4.0.0/duns/2.7.1/bin +cp duns.e dunsplot.e ${JARVIS_LIBS}/bisheng4.0.0/duns/2.7.1/bin + + +#cduct算例 +cd ${JARVIS_ROOT}/duns-2.7.1/test/serial/cduct +./testscript run +cp duns-3d/duns-opt.e ${JARVIS_LIBS}/bisheng4.0.0/duns/2.7.1/bin + + +[RUN] +run = ./testscript run +binary = +nodes = 1 diff --git a/templates/duns/2.7.1/data.container-duns_sve.arm.cpu.config b/templates/duns/2.7.1/data.container-duns_sve.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..f1b43c5003a204c61a30f0aee546c5db81823133 --- /dev/null +++ b/templates/duns/2.7.1/data.container-duns_sve.arm.cpu.config @@ -0,0 +1,63 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +duns/2.7.1 https://sourceforge.net/projects/duns/files/duns/duns-2.7.1/duns-2.7.1-src.tar.bz2 +duns_test/2.7.1 https://sourceforge.net/projects/duns/files/duns/duns-2.7.1/duns-2.7.1-test.tar.bz2 + +[DEPENDENCY] +set -e +set -x +yum install libX11 libX11-devel -y +rm ${JARVIS_ROOT}/duns-2.7.1 -rf +tar -xjf ${JARVIS_DOWNLOAD}/duns-2.7.1-src.tar.bz2 -C ${JARVIS_ROOT} +tar -xjf ${JARVIS_DOWNLOAD}/duns-2.7.1-test.tar.bz2 -C ${JARVIS_ROOT} + +[ENV] +export JARVIS_ROOT=/hpcrunner +export DUNSARCH=linux +export DUNSPATH27=${JARVIS_ROOT}/duns-2.7.1 +export PATH=$DUNSPATH27/util:${JARVIS_ROOT}/software/libs/bisheng4.0.0/duns/2.7.1/bin:$PATH + +[APP] +app_name = duns +build_dir = ${JARVIS_ROOT}/duns-2.7.1 +binary_dir = +case_dir = ${JARVIS_ROOT}/duns-2.7.1/test/serial/cduct + +[BUILD] + +BSLIB=$(dirname `which clang`) +BSLIB=$(dirname $BSLIB) +BSLIB=${BSLIB}/lib + +sed -i '10s/g77/flang/' makesystem/Makesystem_linux +sed -i '11s/gcc/clang/' makesystem/Makesystem_linux +sed -i '12s/g++/clang++/' makesystem/Makesystem_linux +sed -i '13s/gcc/clang/' makesystem/Makesystem_linux +sed -i '14s/gcc/clang/' makesystem/Makesystem_linux +sed -i "23c CFLAGS = -O2 -Wno-implicit-function-declaration -Wno-implicit-int -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true" makesystem/Makesystem_linux +sed -i "28s#.*#SYSLIBS = -L${BSLIB} -Wl,-Bdynamic -lgcc_s -lm -lflang -lpgmath#" makesystem/Makesystem_linux +sed -i '29s#.*#GRAFLIBS = -lmbgrafic -lgrafic -L/lib64 -Wl,-Bdynamic -lX11 -lflang#' makesystem/Makesystem_linux +sed -i '339s/help()/help(0)/' src/main.cpp +sed -i '345s/help()/help(0)/' src/main.cpp +sed -i '349s/help()/help(0)/' src/main.cpp +sed -i 's/getline/getline1/g' `grep getline -rl --include="*" ./` +cd lib; make && make install +cd ..; dunssource 3d all +cd duns-3d-all +make +mkdir -p ${JARVIS_LIBS}/bisheng4.0.0/duns/2.7.1/bin +cp duns.e dunsplot.e ${JARVIS_LIBS}/bisheng4.0.0/duns/2.7.1/bin + + +#构建duns-opt.e +cd ${JARVIS_ROOT}/duns-2.7.1/test/serial/cduct +./testscript run +cp duns-3d/duns-opt.e ${JARVIS_LIBS}/bisheng4.0.0/duns/2.7.1/bin + + +[RUN] +run = ./testscript run +binary = +nodes = 1 diff --git a/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config b/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..be1d945c5c341be99329ebabd2443533d31cc4f5 --- /dev/null +++ b/templates/mopac/22.0.4/data.container-mopac-sve.arm.cpu.config @@ -0,0 +1,53 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +mopac/22.0.4 https://github.com/openmopac/mopac/archive/refs/tags/v22.0.4.tar.gz + + +[DEPENDENCY] +export CC=mpicc CXX=mpicxx FC=mpifort +yum install python -y +./jarvis -install package/lapack/3.8.0/bisheng/ bisheng +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module add lapack-bisheng/3.8.0 +export LAPACK_PATH=$LAPACK_BISHENG_PATH +export CFLAGS="-Wno-implicit-function-declaration" +./jarvis -install package/openblas/0.3.14/ bisheng+mpi +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module add openblas/0.3.14 + +[ENV] +export JARVIS_ROOT=/hpcrunner +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module add lapack-bisheng/3.8.0 +export LAPACK_PATH=$LAPACK_BISHENG_PATH +export CFLAGS="-Wno-implicit-function-declaration" +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module add openblas/0.3.14 +export PATH=$JARVIS_ROOT/software/mopac/22.0.4/bin:$PATH +export LD_LIBRARY_PATH=$JARVIS_ROOT/software/mopac/22.0.4/lib64:$LD_LIBRARY_PATH + + +[APP] +app_name = mopac +build_dir = ${JARVIS_ROOT} +binary_dir = ${JARVIS_ROOT}/software/mopac/22.0.4/bin +case_dir = + +[BUILD] +rm mopac-22.0.4 -rf +tar -xf ${JARVIS_DOWNLOAD}/v22.0.4.tar.gz +cd mopac-22.0.4 +mkdir build && cd build +export CC=mpicc FC=mpifort CXX=mpicxx +cmake -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/software/mopac/22.0.4 -DCMAKE_C_FLAGS="-mcpu=linxicore9100 -mllvm -force-customized-pipeline=true" -DCMAKE_Fortran_FLAGS="-mcpu=linxicore9100 -mllvm -force-customized-pipeline=true" .. +make -j +make install + + + +[RUN] +run = +binary = +nodes = 1 diff --git a/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config b/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..60d260e657818124d63674289fd2699ae4a736ab --- /dev/null +++ b/templates/mopac/22.0.4/data.container-mopac.arm.cpu.config @@ -0,0 +1,53 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +mopac/22.0.4 https://github.com/openmopac/mopac/archive/refs/tags/v22.0.4.tar.gz + + +[DEPENDENCY] +export CC=mpicc CXX=mpicxx FC=mpifort +yum install python -y +./jarvis -install package/lapack/3.8.0/bisheng/ bisheng +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module add lapack-bisheng/3.8.0 +export LAPACK_PATH=$LAPACK_BISHENG_PATH +export CFLAGS="-Wno-implicit-function-declaration" +./jarvis -install package/openblas/0.3.14 bisheng+mpi +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module add openblas/0.3.14 + +[ENV] +export JARVIS_ROOT=/hpcrunner +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0 +module add lapack-bisheng/3.8.0 +export LAPACK_PATH=$LAPACK_BISHENG_PATH +export CFLAGS="-Wno-implicit-function-declaration" +module use $JARVIS_ROOT/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module add openblas/0.3.14 +export PATH=$JARVIS_ROOT/software/mopac/22.0.4/bin:$PATH +export LD_LIBRARY_PATH=$JARVIS_ROOT/software/mopac/22.0.4/lib64:$LD_LIBRARY_PATH + + +[APP] +app_name = mopac +build_dir = ${JARVIS_ROOT} +binary_dir = ${JARVIS_ROOT}/software/mopac/22.0.4/bin +case_dir = + +[BUILD] +rm mopac-22.0.4 -rf +tar -xf ${JARVIS_DOWNLOAD}/v22.0.4.tar.gz +cd mopac-22.0.4 +mkdir build && cd build +export CC=mpicc FC=mpifort CXX=mpicxx +cmake -DCMAKE_INSTALL_PREFIX=${JARVIS_ROOT}/software/mopac/22.0.4 .. +make -j +make install + + + +[RUN] +run = +binary = +nodes = 1 diff --git a/templates/qmcpack/3.14.0/data.qmcpack-sve.arm.cpu.config b/templates/qmcpack/3.14.0/data.qmcpack-sve.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..68a3bd781b0e850e3223f5d67040302981d0dd15 --- /dev/null +++ b/templates/qmcpack/3.14.0/data.qmcpack-sve.arm.cpu.config @@ -0,0 +1,74 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +qmcpack/3.14.0 $JARVIS_PROXY/QMCPACK/qmcpack/archive/refs/tags/v3.14.0.tar.gz + +[DEPENDENCY] +set -e +set -x +export CC=clang CXX=clang++ FC=flang +export CFLAGS="-Wno-implicit-function-declaration -Wno-enum-constexpr-conversion -Wno-int-conversion" +./jarvis -install openblas/0.3.14 clang +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0 +module add openblas/0.3.14 +sed -i "8a sed -i '130c struct hash_base : std::__unary_function {};' ./boost/container_hash/hash.hpp" package/boost/1.72.0/clang/install.sh +sed -i '11c ./b2 toolset=clang cxxflags="-stdlib=libc++ -Wno-enum-constexpr-conversion" linkflags="-stdlib=libc++" install --prefix=\$1 ' package/boost/1.72.0/clang/install.sh +./jarvis -install boost/1.72.0/clang clang +module load boost-clang/1.72.0 +./jarvis -install zlib/1.2.11 clang +module load zlib/1.2.11 +./jarvis -install libxml2/2.10.1 clang +module load libxml2/2.10.1 +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort +./jarvis -install fftw/3.3.8 clang+mpi +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module load fftw/3.3.8 +sed -i '10c ./configure --prefix=$1 --enable-fortran --enable-static=yes --enable-parallel --enable-shared CFLAGS="-O3 -fPIC -Wno-incompatible-pointer-types-discards-qualifiers -Wno-non-literal-null-conversion -Wno-int-conversion -Wno-implicit-function-declaration" FCFLAGS="-O3 -fPIC" LDFLAGS="-Wl,--build-id"' package/hdf5/1.10.1/clang/install.sh +./jarvis -install hdf5/1.10.1/clang clang+mpi +module load hdf5-clang/1.10.1 +cd ${JARVIS_ROOT} +rm qmcpack-3.14.0 -rf +tar -xvf ${JARVIS_DOWNLOAD}/v3.14.0.tar.gz + +[ENV] +export JARVIS_ROOT=/hpcrunner +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0 +module add boost-clang/1.72.0 zlib/1.2.11 libxml2/2.10.1 +module load openblas/0.3.14 +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0-hmpi2.4.1/ +module load hdf5-clang/1.10.1 fftw/3.3.8 +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort +export PATH=${JARVIS_ROOT}/software/libs/bisheng4.0.0/hmpi2.4.1/qmcpack/3.14.0/bin:$PATH +export PYTHONPATH=${JARVIS_ROOT}/qmcpack-3.14.0/nexus/lib:$PYTHONPATH + + +[APP] +app_name = qmcpack +build_dir = ${JARVIS_ROOT}/qmcpack-3.14.0/build +binary_dir = ${JARVIS_ROOT}/software/libs/bisheng4.0.0/hmpi2.4.1/qmcpack/3.14.0/bin +case_dir = + +[BUILD] + +export BLAS="-L${JARVIS_ROOT}/software/libs/bisheng4.0.0/openblas/0.3.14/lib -lblas" +export CFLAGS="-Wno-implicit-function-declaration -Wno-enum-constexpr-conversion -Wno-int-conversion -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true" +export CXXFLAGS="-Wno-implicit-function-declaration -Wno-enum-constexpr-conversion -Wno-int-conversion -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true" +export FCFLAGS="-mcpu=linxicore9100 -mllvm -force-customized-pipeline=true" +cmake \ +-DCMAKE_BUILD_TYPE=Release \ +-DCMAKE_INSTALL_PREFIX=${JARVIS_LIBS}/bisheng4.0.0/hmpi2.4.1/qmcpack/3.14.0 \ +-DLIBXML2_LIBRARY=${JARVIS_LIBS}/bisheng4.0.0/libxml2/2.10.1/lib/libxml2.so \ +-DZLIB_LIBRARY=${JARVIS_LIBS}/bisheng4.0.0/zlib/1.2.11/lib/libz.so \ +-DFFTW_HOME=${JARVIS_LIBS}/bisheng4.0.0/hmpi2.4.1/fftw/3.3.8 \ +-DBOOST_ROOT=${JARVIS_LIBS}/bisheng4.0.0/boost-clang/1.72.0 \ +../ +sed -i '130c struct hash_base : std::unary_function {};' ${JARVIS_ROOT}/software/libs/bisheng4.0.0/boost-clang/1.72.0/include/boost/container_hash/hash.hpp +make -j +make install + +[RUN] +#run = export OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 && ctest -R unit && ctest -R deterministic -LE unstable +run = +binary = +nodes = 1 diff --git a/templates/qmcpack/3.14.0/data.qmcpack.arm.cpu.config b/templates/qmcpack/3.14.0/data.qmcpack.arm.cpu.config new file mode 100644 index 0000000000000000000000000000000000000000..a469ae5c6af4429b69cadc2fec5a89b24cd16f12 --- /dev/null +++ b/templates/qmcpack/3.14.0/data.qmcpack.arm.cpu.config @@ -0,0 +1,72 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +qmcpack/3.14.0 ${JARVIS_PROXY}/QMCPACK/qmcpack/archive/refs/tags/v3.14.0.tar.gz + +[DEPENDENCY] +set -e +set -x +export CC=clang CXX=clang++ FC=flang +export CFLAGS="-Wno-implicit-function-declaration -Wno-enum-constexpr-conversion -Wno-int-conversion" +./jarvis -install openblas/0.3.14 clang +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0 +module add openblas/0.3.14 +sed -i "8a sed -i '130c struct hash_base : std::__unary_function {};' ./boost/container_hash/hash.hpp" package/boost/1.72.0/clang/install.sh +sed -i '11c ./b2 toolset=clang cxxflags="-stdlib=libc++ -Wno-enum-constexpr-conversion" linkflags="-stdlib=libc++" install --prefix=\$1 ' package/boost/1.72.0/clang/install.sh +./jarvis -install boost/1.72.0/clang clang +module load boost-clang/1.72.0 +./jarvis -install zlib/1.2.11 clang +module load zlib/1.2.11 +./jarvis -install libxml2/2.10.1 clang +module load libxml2/2.10.1 +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort +./jarvis -install fftw/3.3.8 clang+mpi +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0-hmpi2.4.1 +module load fftw/3.3.8 +sed -i '10c ./configure --prefix=$1 --enable-fortran --enable-static=yes --enable-parallel --enable-shared CFLAGS="-O3 -fPIC -Wno-incompatible-pointer-types-discards-qualifiers -Wno-non-literal-null-conversion -Wno-int-conversion -Wno-implicit-function-declaration" FCFLAGS="-O3 -fPIC" LDFLAGS="-Wl,--build-id"' package/hdf5/1.10.1/clang/install.sh +./jarvis -install hdf5/1.10.1/clang clang+mpi +module load hdf5-clang/1.10.1 +cd ${JARVIS_ROOT} +rm qmcpack-3.14.0 -rf +tar -xvf ${JARVIS_DOWNLOAD}/v3.14.0.tar.gz + +[ENV] +export JARVIS_ROOT=/hpcrunner +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0 +module add boost-clang/1.72.0 zlib/1.2.11 libxml2/2.10.1 +module load openblas/0.3.14 +module use ${JARVIS_ROOT}/software/moduledeps/bisheng4.0.0-hmpi2.4.1/ +module load hdf5-clang/1.10.1 fftw/3.3.8 +export CC=mpicc CXX=mpicxx FC=mpifort F77=mpifort +export PATH=${JARVIS_ROOT}/software/libs/bisheng4.0.0/hmpi2.4.1/qmcpack/3.14.0/bin:$PATH +export PYTHONPATH=${JARVIS_ROOT}/qmcpack-3.14.0/nexus/lib:$PYTHONPATH + + +[APP] +app_name = qmcpack +build_dir = ${JARVIS_ROOT}/qmcpack-3.14.0/build +binary_dir = ${JARVIS_ROOT}/software/libs/bisheng4.0.0/hmpi2.4.1/qmcpack/3.14.0/bin +case_dir = + +[BUILD] + +export BLAS="-L${JARVIS_ROOT}/software/libs/bisheng4.0.0/openblas/0.3.14/lib -lblas" +export CFLAGS="-Wno-implicit-function-declaration -Wno-enum-constexpr-conversion -Wno-int-conversion" +cmake \ +-DCMAKE_BUILD_TYPE=Release \ +-DCMAKE_INSTALL_PREFIX=${JARVIS_LIBS}/bisheng4.0.0/hmpi2.4.1/qmcpack/3.14.0 \ +-DLIBXML2_LIBRARY=${JARVIS_LIBS}/bisheng4.0.0/libxml2/2.10.1/lib/libxml2.so \ +-DZLIB_LIBRARY=${JARVIS_LIBS}/bisheng4.0.0/zlib/1.2.11/lib/libz.so \ +-DFFTW_HOME=${JARVIS_LIBS}/bisheng4.0.0/hmpi2.4.1/fftw/3.3.8 \ +-DBOOST_ROOT=${JARVIS_LIBS}/bisheng4.0.0/boost-clang/1.72.0 \ +../ +sed -i '130c struct hash_base : std::unary_function {};' ${JARVIS_ROOT}/software/libs/bisheng4.0.0/boost-clang/1.72.0/include/boost/container_hash/hash.hpp +make -j +make install + +[RUN] +#run = export OMPI_ALLOW_RUN_AS_ROOT=1 OMPI_ALLOW_RUN_AS_ROOT_CONFIRM=1 && ctest -R unit && ctest -R deterministic -LE unstable +run = +binary = +nodes = 1