Machine specific configure scripts

Yambo @ HPC machines

The GPL version of Yambo is already installed on different HPC systems around the world, here we report some of them:

• Leonardo at CINECA
• Eurora at CINECA
• Niflheim at Technical University of Denmark
• SP6 at CINECA
• Arina at SGI at Universidad del Pais Vasco.
• Core.Sam at University of Pittsburgh.

Below are some configure options that have been used in the past. Of course, since compilers and architectures vary a lot, there are no guarantees that they will work on your system. Be particularly careful when specifying FCFLAGS, as you may override settings which are necessary for compilation, e.g. -nofor_main with ifort.

CINECA HPC centre

M100

module ...

G100

module purge
module load autoload
module load intel/oneapi-2021--binary
module load mkl/oneapi-2021--binary
module load intelmpi/oneapi-2021--binary
module load intel-oneapi-compilers/2023.2.1
module load intel-oneapi-mpi/2021.4.0
module load intel-oneapi-mkl/2021.4.0
module load hdf5/1.10.7--intel-oneapi-mpi--2021.4.0--intel--2021.4.0
module load netcdf-c/4.8.1--intel-oneapi-mpi--2021.4.0--intel--2021.4.0
module load netcdf-fortran/4.5.3--intel-oneapi-mpi--2021.4.0--intel--2021.4.0
module load libxc/5.1.5--intel--oneapi-2021--binary

export FC=ifort 
export F77=ifort
export CPP="icc -E -ansi"
export CC=icc 
export FPP="fpp -free -P"
export F90SUFFIX=".f90"
export MPIFC=mpiifort
export MPIF77=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc

./configure \
   --enable-open-mp --enable-mpi --enable-slepc-linalg --enable-hdf5-par-io --enable-par-linalg \
   --enable-msgs-comps --enable-time-profile --enable-memory-profile \
   --with-blas-libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" \
   --with-lapack-libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" \
   --with-scalapack-libs="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64" \
   --with-blacs-libs="-L${MKLROOT}/lib/intel64 -lmkl_blacs_intelmpi_lp64" \
   --with-fft-includedir="${MKLROOT}/include" \
   --with-fft-libs="-L${MKLROOT}/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm -ldl" \
   --with-netcdf-path=$NETCDF_C_HOME \
   --with-netcdff-path=$NETCDF_FORTRAN_HOME \
   --with-hdf5-path=$HDF5_HOME \
   --with-libxc-path=$LIBXC_HOME \
   --with-extlibs-path=${HOME}/opt/ext-libs/oneapi-2021

EURORA SP6

EURORA is a hybrid supercomputer, with Intel Xeon andyBridge processors and GPU NVIDIA Tesla K20 accelerators

module load autoload/0.1 intel/cs-xe-2013--binary intelmpi/4.1.0--binary mkl/11.0.1--binary gnu/4.6.3 cuda/5.0.35 qe/5.0.3 netcdf/4.1.3--intel--cs-xe-2013--binary hdf5/1.8.9_ser--intel--cs-xe-2013--binary szip/2.1--gnu--4.6.3 zlib/1.2.7--gnu--4.6.3
./configure --with-p2y=5.0 \
--with-iotk=/cineca/prod/build/applications/qe/5.0.3/cuda--5.0.35/BA_WORK/espresso-5.0.3/iotk/ \
--with-netcdf-lib=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/lib/ \
--with-netcdf-include=/cineca/prod/libraries/netcdf/4.1.3/intel--cs-xe-2013--binary/include \
--with-netcdf-link="-L/cineca/prod/libraries/hdf5/1.8.9_ser/intel--cs-xe-2013--binary/lib -L/cineca/prod/libraries/szip/2.1/gnu--4.6.3/lib -lhdf5_fortran -lhdf5_hl -lhdf5 -lnetcdff -lnetcdf -lcurl -lsz -lz"

IBM AIX and xlf

Linking with netCDF, PWscf, FFTW. Production runs

export CPP=cpp 
export CC=xlc_r
export F77=xlf_r
export FC=xlf90_r
export FCFLAGS='-O2 -q64 -qstrict -qarch=pwr6 -qtune=pwr6 -qmaxmem=-1 -qsuffix=f=f'
./configure --build=powerpc-ibm --with-fftw=/cineca/prod/libraries/fftw/3.2.2/xl--10.1/lib 
--with-netcdf-lib=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/lib 
--with-netcdf-include=/cineca/prod/libraries/netcdf/4.0.1/xl--10.1/include 
--with-iotk=/cineca/prod/build/applications/QuantumESPRESSO/4.1/xl--10.1/BA_WORK/QuantumESPRESSO-4.1/iotk 
--with-p2y=4.0