Install Yambo on Ubuntu/LinuxMint with Intel compiler

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Revision as of 11:52, 12 April 2021 by Attacc (talk | contribs)
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The Intel compiler are freely available on Linux machines.
From the Intel oneAPI page, download and install:

then in the bash/sh shell you can setup the Intel environment variables by doing:

source /opt/intel/oneapi/setvars.sh

now you are ready to install Yambo! If you did not download the code yet, just follow the instructions on this page: Download Yambo Now you can set the MKL library path and include directories, by doing:

export MKL_LIBS="-Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a ${MKLROOT}/lib/intel64/libmkl_core.a -Wl,--end-group -liomp5 -lpthread -lm -ldl"
export MKL_INCLUDE="-I${MKLROOT}/include"
export MKL_SCALAPACK=" ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a ${MKLROOT}/lib/intel64/libmkl_intel_thread.a 
${MKLROOT}/lib/intel64/libmkl_core.a ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a -Wl,--end-group -liomp5 -lpthread -lm -ldl"

and then configure Yambo:

./configure FC=mpiifort F77=mpiifort  --enable-open-mp --enable-par-linalg --enable-hdf5-par-io \
--with-blas-libs="$MKL_LIBS" --with-lapack-libs="$MKL_LIBS" \
--with-fft-libs="$MKL_LIBS" --with-fft-includedir="$MKL_INCLUDE" \
--with-scalapack-libs="$MKL_SCALAPACK" --with-blacs-libs="$MKL_SCALAPACK" \
--enable-slepc-linalg

finally compile the code with:

make core