diff --git a/package/boost/1.72.0/clang/install.sh b/package/boost/1.72.0/clang/install.sh index 5e414efd287e07837a6761c3e601b48a0e07632b..9f61ca81ae0c8bd6cd0cd98ef7d12d58a9cf2526 100755 --- a/package/boost/1.72.0/clang/install.sh +++ b/package/boost/1.72.0/clang/install.sh @@ -7,4 +7,4 @@ tar -xvf ${JARVIS_DOWNLOAD}/boost_1_72_0.tar.gz cd boost_1_72_0 sed -i '60s/.*/#ifdef PTHREAD_STACK_MIN/' ./boost/thread/pthread/thread_data.hpp ./bootstrap.sh --with-toolset=clang -./b2 toolset=clang cxxflags="-stdlib=libc++" linkflags="-stdlib=libc++" install --prefix=$1 +./b2 toolset=clang cxxflags="-std=c++14 -stdlib=libc++ -Wno-error=enum-constexpr-conversion" linkflags="-std=c++14 -stdlib=libc++ -Wno-error=enum-constexpr-conversion" install --prefix=$1 \ No newline at end of file diff --git a/package/petsc/3.19.6/install.sh b/package/petsc/3.19.6/install.sh index 824e2b01121fbafb5a13ff41113ce1daae3f6218..5e1e96876ed6457d906d2fc40fa48f94e9685ba7 100755 --- a/package/petsc/3.19.6/install.sh +++ b/package/petsc/3.19.6/install.sh @@ -8,6 +8,6 @@ tar -xvf ${JARVIS_DOWNLOAD}/petsc-3.19.6.tar.gz cd petsc-3.19.6 ./configure F77=$F77 --prefix=$1 --with-cc=mpicc --with-cxx=mpicxx --with-fc=mpifort \ --download-parmetis=1 --download-metis=1 \ - --download-hdf5=/root/test/hpcrunner/downloads/hdf5-1.13.0.tar.bz2 --force + --download-hdf5=${JARVIS_DOWNLOAD} --force make PETSC_DIR=${JARVIS_TMP}/petsc-3.19.6 PETSC_ARCH=arch-linux-c-debug all -j make PETSC_DIR=${JARVIS_TMP}/petsc-3.19.6 PETSC_ARCH=arch-linux-c-debug install -j diff --git a/templates/CP2K/7.1/bisheng/Linux-arm-clang-opt.psmp b/templates/CP2K/7.1/bisheng/Linux-arm-clang-opt.psmp new file mode 100644 index 0000000000000000000000000000000000000000..b9a2dead9a5f5c4a6831c03e78e43538a7d5435a --- /dev/null +++ b/templates/CP2K/7.1/bisheng/Linux-arm-clang-opt.psmp @@ -0,0 +1,90 @@ + + +CC = mpicc +FC = mpif90 +LD = mpif90 +AR = ar -r + +HMPI_LIB_PATH=path1 +BISHENG_LIB_PATH=path2 + +ELPA_DIR = $(HMPI_LIB_PATH)/elpa/2019.05.001 +ELPA_INC = $(ELPA_DIR)/include/elpa_openmp-2019.05.001 +ELPA_LIB = $(ELPA_DIR)/lib + +FFTW_DIR = $(HMPI_LIB_PATH)/fftw/3.3.8 +FFTW_INC = $(FFTW_DIR)/include +FFTW_LIB = $(FFTW_DIR)/lib + +LIBINT_DIR = $(HMPI_LIB_PATH)/libint/2.6.0 +LIBINT_INC = $(LIBINT_DIR)/include +LIBINT_LIB = $(LIBINT_DIR)/lib + +LIBXC_DIR = $(BISHENG_LIB_PATH)/libxc/4.3.4 +LIBXC_INC = $(LIBXC_DIR)/include +LIBXC_LIB = $(LIBXC_DIR)/lib + +GSL_DIR = $(BISHENG_LIB_PATH)/gsl/2.6 +GSL_INC = $(GSL_DIR)/include +GSL_LIB = $(GSL_DIR)/lib + +PLUMED_DIR = $(HMPI_LIB_PATH)/plumed/2.6.2 +PLUMED_INC = $(PLUMED_DIR)/include +PLUMED_LIB = $(PLUMED_DIR)/lib + +SPGLIB_DIR = $(BISHENG_LIB_PATH)/spglib/1.16.0 +SPGLIB_INC = $(SPGLIB_DIR)/include +SPGLIB_LIB = $(SPGLIB_DIR)/lib64 + +#LIBXSMM_DIR = +#LIBXSMM_INC = $(LIBXSMM_DIR)/include +#LIBXSMM_LIB = $(LIBXSMM_DIR)/lib + +BLAS_DIR = $(BISHENG_LIB_PATH)/kml-bisheng/2.4.0 +BLAS_INC = $(BLAS_DIR)/include +BLAS_LIB = $(BLAS_DIR)/lib/kblas/omp + +LAPACK_DIR = $(BISHENG_LIB_PATH)/kml-bisheng/2.4.0 +LAPACK_INC = $(LAPACK_DIR)/include +LAPACK_LIB = $(LAPACK_DIR)/lib + +SCALAPACK_DIR = $(BISHENG_LIB_PATH)/kml-bisheng/2.4.0 +SCALAPACK_INC = $(SCALAPACK_DIR)/include +SCALAPACK_LIB = $(SCALAPACK_DIR)/lib + +MATHLIB_DIR = $(BISHENG_LIB_PATH)/kml-bisheng/2.4.0 +MATHLIB_INC = $(MATHLIB_DIR)/include +MATHLIB_LIB = $(MATHLIB_DIR)/lib + + +include $(PLUMED_LIB)/plumed/src/lib/Plumed.inc.shared + +CFLAGS = -O3 -mtune=native -Mbackslash -march=armv8.2-a+sve # +sve2 -mcpu=linxicore6100 #-Hx,2,0x400000 -Hx,47,0x1000000 + +DFLAGS = -D__ELPA -D__FFTW3 -D__LIBINT -D__LIBXC +DFLAGS += -D__MPI_VERSION=3 -D__PLUMED2 -D__SPGLIB +DFLAGS += -D__parallel -D__SCALAPACK +#DFLAGS += -D__LIBXSMM + +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$(GSL_INC) -I$(PLUMED_INC) -I$(SPGLIB_INC) # -I$(LIBXSMM_INC) + +LDFLAGS = $(FCFLAGS) + +LIBS = -L/usr/lib64 -ldl -lpthread -lstdc++ +LIBS += -L$(PLUMED_LIB) -lplumedKernel -lplumed +LIBS += -L$(GSL_LIB) -lgsl -lgslcblas -lz +LIBS += -L$(ELPA_LIB) -lelpa_openmp +LIBS += -L$(LIBXC_LIB) -lxcf03 -lxc +LIBS += -L$(LIBINT_LIB) -lint2 +LIBS += -L$(SPGLIB_LIB) -lsymspg +LIBS += -L$(FFTW_LIB) -lfftw3 -lfftw3_omp +LIBS += -L$(BLAS_LIB) -lkblas +LIBS += -L$(SCALAPACK_LIB) -lkscalapack_full -lkscalapack +LIBS += -L$(LAPACK_LIB) -lklapack_full -lklapack +LIBS += -L$(MATHLIB_LIB) -lkm +#LIBS += -L$(LIBXSMM_LIB) -lxsmmf -lxsmmext -lxsmm -ldl \ No newline at end of file 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 new file mode 100644 index 0000000000000000000000000000000000000000..d96d2e8c0e43bab4479c26d63fcb22c8b02d64b5 --- /dev/null +++ b/templates/CP2K/7.1/bisheng/data.CP2K.arm-opt.cpu.config @@ -0,0 +1,77 @@ +[SERVER] +11.11.11.11 + +[DOWNLOAD] +cp2k/7.1 $JARVIS_PROXY/cp2k/cp2k/archive/v7.1.0.tar.gz cp2k-7.1.tar.gz +dbcsr/2.0.1 $JARVIS_PROXY/cp2k/dbcsr/releases/download/v2.0.1/dbcsr-2.0.1.tar.gz + +[DEPENDENCY] +set -x +set -e +module purge +module use ./software/modulefiles +./jarvis -install bisheng/4.1.0 com + +module load bisheng/4.1.0 +export CC=clang CXX=clang++ FC=flang + +./jarvis -install hmpi/2.4.2 clang +./jarvis -install kml/2.4.0/bisheng clang +./jarvis -install gmp/6.2.0 clang +./jarvis -install boost/1.72.0 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 + +module load kml-bisheng/2.4.0 +module load gsl/2.6 +module load hmpi/2.4.2 +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 plumed/2.6.2 clang+mpi +./jarvis -install elpa/2019.05.001 clang+mpi + +tar -zxvf $JARVIS_DOWNLOAD/cp2k-7.1.tar.gz +tar -zxvf $JARVIS_DOWNLOAD/dbcsr-2.0.1.tar.gz -C ${JARVIS_ROOT}/cp2k-7.1.0/exts/dbcsr --strip-components=1 + +[ENV] +module purge +module use ./software +module load modulefiles/bisheng/4.1.0 +module load hmpi/2.4.2 +module load kml-bisheng/2.4.0 +module load gsl/2.6 +module load spglib/1.16.0 +module load moduledeps/bisheng4.1.0-hmpi2.4.2/plumed/2.6.2 +module load moduledeps/bisheng4.1.0-hmpi2.4.2/elpa/2019.05.001 +module load moduledeps/bisheng4.1.0-hmpi2.4.2/libint/2.6.0 +module load moduledeps/bisheng4.1.0-hmpi2.4.2/fftw/3.3.8 +export LD_LIBRARY_PATH=${KML_BISHENG_PATH}/lib/kblas/omp:$LD_LIBRARY_PATH + +[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 +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 +cd .. + +make -j 128 ARCH=Linux-arm-clang-opt VERSION=psmp + +[CLEAN] +make -j 128 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 +binary = cp2k.psmp H2O-256.inp +nodes = 1 \ No newline at end of file