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ELPA installation guide

Below we provide examples of compilation process in on selected systems

Installation on Summit

Notes by Victor Wen-zhe Yu:

Installation instructions

module load gcc/7.4.0
module load m4
module load libtool
module load autoconf
module load automake
module load cuda 
module load essl
module load netlib-lapack
module load netlib-scalapack
module load python/3.7.0

# go to ELPA distribution directory

mkdir build && cd build

../configure FC=mpif90 CC=mpicc FCFLAGS="-O2 -mcpu=power9" CFLAGS="-O2 -mcpu=power9" CPP="cpp -E" LDFLAGS="-L${OLCF_NETLIB_SCALAPACK_ROOT}/lib -lscalapack -L${OLCF_ESSL_ROOT}/lib64 -lessl -L${OLCF_NETLIB_LAPACK_ROOT}/lib64 -llapack" --enable-gpu --with-cuda-path=${OLCF_CUDA_ROOT} --with-GPU-compute-capability=sm_70 --disable-sse-assembly --disable-sse --disable-avx --disable-avx2 --disable-avx512 --enable-c-tests=no --prefix="/ccs/home/gabrielw/proj-shared/shareelpa"

make 

make install

Installation on Piz Daint

module load daint-gpu
module swap PrgEnv-cray PrgEnv-gnu
module load cudatoolkit
module load craype-accel-nvidia60

# go to ELPA distribution directory

mkdir build && cd build

../configure --prefix="/project/pr91/share" --disable-avx512 --disable-openmp --enable-static --enable-gpu --with-cuda-path=${CRAY_CUDATOOLKIT_DIR} --with-GPU-compute-capability=sm_60 --enable-c-tests=no

make 

make install

Installation on Cygnus

module load intel/19.0.5
module load mkl/19.0.5
module load openmpi/3.1.6/intel19.0.5-cuda10.2
module load cuda/10.2

# go to ELPA distribution directory

mkdir build && cd build

../configure --prefix="/work/TDSLDA20/share/elpa" --enable-openmp --enable-static CC=mpicc FC=mpifort CPP=cpp FCPP=cpp  LIBS="-lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl  -DMKL_ILP64 -mkl=cluster"  FCFLAGS="-DMKL_ILP64 -mkl=cluster -qopenmp -O3 -xAVX2" CFLAGS="-DMKL_ILP64 -mkl=cluster -qopenmp -O3 -xAVX2" --enable-gpu --with-cuda-path=${CUDA_PATH} --with-GPU-compute-capability=sm_60 

make 

make install

Installation on Tsubame

module load cuda/10.2.89 
module load intel/19.1.0.166 
module load intel-mpi/19.6.166

# go to ELPA distribution directory
mkdir && cd
git clone https://gitlab.mpcdf.mpg.de/elpa/elpa && ./autogen.sh && cd ..
mkdir build && cd build
../configure --prefix="/gs/hs1/hp190063/share/elpa" --disable-openmp --enable-static CC=mpiicc FC=mpiifort LIBS="-lmkl_scalapack_ilp64 -lmkl_blacs_intelmpi_ilp64 -lpthread -lm -ldl  -DMKL_ILP64 -mkl=cluster"  FCFLAGS="-DMKL_ILP64 -mkl=cluster -O3 -xAVX2" CFLAGS="-DMKL_ILP64 -mkl=cluster -O3 -xAVX2" --enable-gpu --with-cuda-path=${CUDA_PATH} --with-GPU-compute-capability=sm_60

make 

make install