diff --git a/package/scalapack/2.1.0/install.sh b/package/scalapack/2.1.0/install.sh index d1ca9985b9d5e2251259a2e29f4a4d3dfe26ee48..7634a6c52e8d97ee3d7fad67c1c858586e74bc22 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}/lib64/libblas.so.3.8.0%g" ./SLmake.inc -sed -i "59s%-llapack%${LAPACK_PATH}/lib64/liblapack.so.3.8.0%g" ./SLmake.inc +sed -i "58s%-lblas%${LAPACK_PATH}libblas.so.3.8.0%g" ./SLmake.inc +sed -i "59s%-llapack%${LAPACK_PATH}liblapack.so.3.8.0%g" ./SLmake.inc make mkdir $1/lib cp *.a $1/lib diff --git a/templates/siesta/4.0.2/data.siesta.arm.clang.cpu.config b/templates/siesta/4.0.2/data.siesta.arm.clang.cpu.config index 3f6561666946623f603ae37190d2c8dad2500474..f3e7e19b714d34e3f8c17576a3e954e245ebe312 100644 --- a/templates/siesta/4.0.2/data.siesta.arm.clang.cpu.config +++ b/templates/siesta/4.0.2/data.siesta.arm.clang.cpu.config @@ -7,21 +7,47 @@ siesta/4.0.2 https://launchpadlibrarian.net/379220821/siesta-4.0.2.tar.gz [DEPENDENCY] source /root/.bashrc ln -s /usr/bin/python3 /usr/bin/python -export CC=mpicc CXX=mpicxx FC=mpifort -export CFLAGS="-Wno-implicit-function-declaration -Wno-implicit-int" +yum install -y cmake +module purge +./jarvis -install bisheng/4.1.0 com +module use ./software/modulefiles +module load bisheng/4.1.0 +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +./jarvis -install openblas/0.3.23 clang +module load openblas/0.3.23 +./jarvis -install hmpi/2.4.2 clang +module use ./software/moduledeps/bisheng4.1.0 +module load hmpi/2.4.2 +export CC=`which mpicc` +export CXX=`which mpicxx` +export FC=`which gfortran` +export F77=`which mpifort` ./jarvis -install lapack/3.8.0/bisheng clang -module use /hpcrunner/software/moduledeps/bisheng4.0.0/ -export LAPACK_PATH=/hpcrunner/software/libs/bisheng4.0.0/lapack-bisheng/3.8.0/lib +module use ./software/moduledeps/bisheng4.0.0/ +export LAPACK_PATH=${JARVIS_ROOT}/software/libs/bisheng4.1.0/lapack-bisheng/3.8.0 module load lapack-bisheng/3.8.0 -./jarvis -install openblas/0.3.18 clang -module load openblas/0.3.18 ./jarvis -install scalapack/2.1.0/clang/ clang module load scalapack-clang/2.1.0 [ENV] +module purge +module use ./software/modulefiles +module load bisheng/4.1.0 +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +module use ./software/moduledeps/bisheng4.1.0 +module load hmpi/2.4.2 +module use ./software/moduledeps/bisheng4.0.0/ +export LAPACK_PATH=${JARVIS_ROOT}/software/libs/bisheng4.1.0/lapack-bisheng/3.8.0 +module load lapack-bisheng/3.8.0 +module load openblas/0.3.23 +module load scalapack-clang/2.1.0 export CC=mpicc CXX=mpicxx FC=mpifort -export PATH=/hpcrunner/siesta-4.0.2/bs_hmpi_compiler:$PATH +export PATH=${JARVIS_ROOT}/siesta-4.0.2/bs_hmpi_compiler:$PATH [APP] @@ -32,6 +58,7 @@ case_dir = [BUILD] cd $JARVIS_ROOT/ +rm -rf siesta-4.0.2 tar xvf ${JARVIS_DOWNLOAD}/siesta-4.0.2.tar.gz cd siesta-4.0.2 mkdir bs_hmpi_compiler @@ -39,22 +66,26 @@ cd bs_hmpi_compiler bash ../Src/obj_setup.sh ../Src/configure CC=mpicc CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 -Wno-implicit-function-declaration -Wno-implicit-int ' FC=mpifort FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110' --enable-mpi --build=arm-linux --prefix=/hpcrunner/siesta-4.0.2/bs_hmpi_compiler -sed -i "34c\OPENBLAS_LIBS=${JARVIS_ROOT}/software/libs/bisheng4.0.0/openblas/0.3.18/lib/libopenblas.a" arch.make +sed -i "34c\OPENBLAS_LIBS=${JARVIS_ROOT}/software/libs/bisheng4.1.0/openblas/0.3.23/lib/libopenblas.a" arch.make sed -i '35c\#BLAS_LIBS=-lblas' arch.make sed -i '36c\#LAPACK_LIBS=-llapack' arch.make -sed -i "38c\SCALAPACK_LIBS=${JARVIS_ROOT}/software/libs/bisheng4.0.0/scalapack-clang/2.1.0/lib/libscalapack.a" arch.make +sed -i "38c\SCALAPACK_LIBS=${JARVIS_ROOT}/software/libs/bisheng4.1.0/scalapack-clang/2.1.0/lib/libscalapack.a" arch.make -sed -i "39c\MATH_LIBS= -Wl,-rpath=${JARVIS_ROOT}/software/compiler/bisheng/3.2.0/lib -lmathlib -lm" arch.make +sed -i "39c\MATH_LIBS= -Wl,-rpath=${JARVIS_ROOT}/software/compiler/bisheng/4.1.0/lib -lmathlib -lm" arch.make sed -i '45c\LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(OPENBLAS_LIBS) $(NETCDF_LIBS) $(MATH_LIBS)' arch.make cd ../Src/FoX/config mv config.guess config.guess.bak mv config.sub config.sub.bak -wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.guess -wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.sub +#wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.guess +#wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.sub + +wget -O config.guess "https://raw.githubusercontent.com/gcc-mirror/gcc/master/config.guess" +wget -O config.sub "https://raw.githubusercontent.com/gcc-mirror/gcc/master/config.sub" + chmod +x config.guess chmod +x config.sub cd ../../../bs_hmpi_compiler @@ -67,3 +98,4 @@ run = binary = nodes = 1 + diff --git a/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config b/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config index e5b663289d709a3feb74028ab7c6a046320d79a0..c5d4a72da04fc90691c19835466975ae482b8aa5 100644 --- a/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config +++ b/templates/siesta/4.0.2/data.siesta.arm.kpgcc.cpu.config @@ -7,6 +7,7 @@ siesta/4.0.2 https://launchpadlibrarian.net/379220821/siesta-4.0.2.tar.gz [DEPENDENCY] set -x set -e +yum install python3-devel -y module purge ./jarvis -install kgcc/9.3.1 com module use ./software/modulefiles @@ -14,27 +15,39 @@ module load kgcc/9.3.1 export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` +./jarvis -install cmake/3.23.1 gcc +module load cmake/3.23.1 ./jarvis -install hmpi/1.1.1 gcc module load hmpi/1.1.1 ./jarvis -install openblas/0.3.18 gcc +module load openblas/0.3.18 +export CC=`which mpicc` +export CXX=`which mpicxx` +export FC=`which gfortran` +export F77=`which mpifort` ./jarvis -install lapack/3.8.0 gcc +module load lapack/3.8.0 export LAPACK_PATH=$JARVIS_LIBS/kgcc9.3.1/lapack/3.8.0/lib/ ./jarvis -install scalapack/2.1.0 gcc +module load scalapack/2.1.0 cd ${JARVIS_TMP} +rm -rf siesta-4.0.2 tar xvf ${JARVIS_DOWNLOAD}/siesta-4.0.2.tar.gz [ENV] -module use ./software/modulefiles module purge +module use ./software/modulefiles module load kgcc/9.3.1 -module load hmpi/1.1.1 export CC=`which gcc` export CXX=`which g++` export FC=`which gfortran` +module load cmake/3.23.1 +module load hmpi/1.1.1 module load openblas/0.3.18 +module load lapack/3.8.0 +export LAPACK_PATH=$JARVIS_LIBS/kgcc9.3.1/lapack/3.8.0/lib/ module load scalapack/2.1.0 - [APP] app_name = siesta build_dir = ${JARVIS_ROOT} @@ -56,15 +69,20 @@ sed -i '36c\#LAPACK_LIBS=-llapack' arch.make sed -i "38c\SCALAPACK_LIBS=${JARVIS_ROOT}/software/libs/kgcc9.3.1/scalapack/2.1.0/lib/libscalapack.a" arch.make -sed -i "39c\MATH_LIBS= -Wl,-rpath=${JARVIS_ROOT}/software/compiler/kgcc/9.3.1/lib64/libhpc/lib -L${JARVIS_ROOT}/software/compiler/kgcc/9.3.1/lib64/libhpc/lib -lmathlib -lm" arch.make +sed -i "39c\MATH_LIBS= -Wl,-rpath=${JARVIS_ROOT}/software/compiler/kgcc/9.3.1/lib64/libhpc -L${JARVIS_ROOT}/software/compiler/kgcc/9.3.1/lib64/libhpc -lmathlib -lm" arch.make sed -i '45c\LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(OPENBLAS_LIBS) $(NETCDF_LIBS) $(MATH_LIBS)' arch.make cd ../Src/FoX/config mv config.guess config.guess.bak mv config.sub config.sub.bak -wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.guess -wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.sub + +#wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.guess +#wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.sub + +wget -O config.guess "https://raw.githubusercontent.com/gcc-mirror/gcc/master/config.guess" +wget -O config.sub "https://raw.githubusercontent.com/gcc-mirror/gcc/master/config.sub" + chmod +x config.guess chmod +x config.sub cd ../../../kpgcc_hmpi_compiler diff --git a/templates/siesta/4.0.2/data.siesta.arm.sve.cpu.config b/templates/siesta/4.0.2/data.siesta.arm.sve.cpu.config index a5a7595eafdd56503eb04c673aa2cc24120b6d1d..3f0b85c2dfc29b556ec19a8a48ca5396a6c20527 100644 --- a/templates/siesta/4.0.2/data.siesta.arm.sve.cpu.config +++ b/templates/siesta/4.0.2/data.siesta.arm.sve.cpu.config @@ -6,23 +6,48 @@ siesta/4.0.2 https://launchpadlibrarian.net/379220821/siesta-4.0.2.tar.gz [DEPENDENCY] source /root/.bashrc - ln -s /usr/bin/python3 /usr/bin/python -export CC=mpicc CXX=mpicxx FC=mpifort -export CFLAGS="-Wno-implicit-function-declaration -Wno-implicit-int" +yum install -y cmake +module purge +./jarvis -install bisheng/4.1.0 com +module use ./software/modulefiles +module load bisheng/4.1.0 +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +./jarvis -install openblas/0.3.23 clang +module load openblas/0.3.23 +./jarvis -install hmpi/2.4.2 clang +module use ./software/moduledeps/bisheng4.1.0 +module load hmpi/2.4.2 +export CC=`which mpicc` +export CXX=`which mpicxx` +export FC=`which gfortran` +export F77=`which mpifort` ./jarvis -install lapack/3.8.0/bisheng clang -module use /hpcrunner/software/moduledeps/bisheng4.0.0/ -export LAPACK_PATH=/hpcrunner/software/libs/bisheng4.0.0/lapack-bisheng/3.8.0/lib +module use ./software/moduledeps/bisheng4.0.0/ +export LAPACK_PATH=${JARVIS_ROOT}/software/libs/bisheng4.1.0/lapack-bisheng/3.8.0 module load lapack-bisheng/3.8.0 -./jarvis -install openblas/0.3.18 clang -module load openblas/0.3.18 ./jarvis -install scalapack/2.1.0/clang/ clang module load scalapack-clang/2.1.0 [ENV] +module purge +module use ./software/modulefiles +module load bisheng/4.1.0 +export CC=`which clang` +export CXX=`which clang++` +export FC=`which flang` +module use ./software/moduledeps/bisheng4.1.0 +module load hmpi/2.4.2 +module use ./software/moduledeps/bisheng4.0.0/ +export LAPACK_PATH=${JARVIS_ROOT}/software/libs/bisheng4.1.0/lapack-bisheng/3.8.0 +module load lapack-bisheng/3.8.0 +module load openblas/0.3.23 +module load scalapack-clang/2.1.0 export CC=mpicc CXX=mpicxx FC=mpifort -export PATH=/hpcrunner/siesta-4.0.2/bs_hmpi_compiler:$PATH +export PATH=${JARVIS_ROOT}/siesta-4.0.2/bs_hmpi_compiler:$PATH [APP] @@ -33,29 +58,32 @@ case_dir = [BUILD] cd $JARVIS_ROOT/ +rm -rf siesta-4.0.2 tar xvf ${JARVIS_DOWNLOAD}/siesta-4.0.2.tar.gz cd siesta-4.0.2 mkdir bs_hmpi_compiler cd bs_hmpi_compiler bash ../Src/obj_setup.sh -../Src/configure CC=mpicc CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 -Wno-implicit-function-declaration -Wno-implicit-int -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true ' FC=mpifort FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 -Wno-implicit-function-declaration -Wno-implicit-int -mcpu=linxicore9100 -mllvm -force-customized-pipeline=true ' --enable-mpi --build=arm-linux --prefix=/hpcrunner/siesta-4.0.2/bs_hmpi_compiler +../Src/configure CC=mpicc CFLAGS='-O3 -march=armv8.2-a -mtune=tsv110 -Wno-implicit-function-declaration -Wno-implicit-int ' FC=mpifort FCFLAGS='-O3 -march=armv8.2-a -mtune=tsv110' --enable-mpi --build=arm-linux --prefix=/hpcrunner/siesta-4.0.2/bs_hmpi_compiler -sed -i "34c\OPENBLAS_LIBS=${JARVIS_ROOT}/software/libs/bisheng4.0.0/openblas/0.3.18/lib/libopenblas.a" arch.make +sed -i "34c\OPENBLAS_LIBS=${JARVIS_ROOT}/software/libs/bisheng4.1.0/openblas/0.3.23/lib/libopenblas.a" arch.make sed -i '35c\#BLAS_LIBS=-lblas' arch.make sed -i '36c\#LAPACK_LIBS=-llapack' arch.make -sed -i "38c\SCALAPACK_LIBS=${JARVIS_ROOT}/software/libs/bisheng4.0.0/scalapack-clang/2.1.0/lib/libscalapack.a" arch.make +sed -i "38c\SCALAPACK_LIBS=${JARVIS_ROOT}/software/libs/bisheng4.1.0/scalapack-clang/2.1.0/lib/libscalapack.a" arch.make -sed -i "39c\MATH_LIBS= -Wl,-rpath=${JARVIS_ROOT}/software/compiler/bisheng/3.2.0/lib -lmathlib -lm" arch.make +sed -i "39c\MATH_LIBS= -Wl,-rpath=${JARVIS_ROOT}/software/compiler/bisheng/4.1.0/lib -lmathlib -lm" arch.make sed -i '45c\LIBS=$(SCALAPACK_LIBS) $(BLACS_LIBS) $(OPENBLAS_LIBS) $(NETCDF_LIBS) $(MATH_LIBS)' arch.make cd ../Src/FoX/config mv config.guess config.guess.bak mv config.sub config.sub.bak -wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.guess -wget http://savannah.gnu.org/cgi-bin/viewcvs/*checkout*/config/config/config.sub + +wget -O config.guess "https://raw.githubusercontent.com/gcc-mirror/gcc/master/config.guess" +wget -O config.sub "https://raw.githubusercontent.com/gcc-mirror/gcc/master/config.sub" + chmod +x config.guess chmod +x config.sub cd ../../../bs_hmpi_compiler @@ -68,3 +96,5 @@ run = binary = nodes = 1 + +