Install Yambo on Ubuntu/LinuxMint with Intel compiler: Difference between revisions

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


source /opt/intel/oneapi/setvars.sh
<span color=blue> source /opt/intel/oneapi/setvars.sh </span>


now you are ready to install Yambo! If you did not download the code yet, just follow the instructions on this page: [http://www.yambo-code.org/wiki/index.php?title=Download Download Yambo]
now you are ready to install Yambo. The Yambo configure automatically recognize BLAS, LAPACK and FFT from MKL, you have just to specify
Now you can set the MKL library path and include directories, by doing:
to use MKL also for BLACS and SCALAPACK.  
 
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 \
  ./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-scalapack-libs=mkl --with-blacs-libs=mkl --enable-slepc-linalg
--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:
finally compile the code with:
   
   
  make core
  make core
Notice every time you compile yambo or use it you have to load the Intel variables with the command: source /opt/intel/oneapi/setvars.sh

Revision as of 21:14, 1 February 2022

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. The Yambo configure automatically recognize BLAS, LAPACK and FFT from MKL, you have just to specify to use MKL also for BLACS and SCALAPACK. 

./configure FC=mpiifort F77=mpiifort  --enable-open-mp --enable-par-linalg --enable-hdf5-par-io \
--with-scalapack-libs=mkl --with-blacs-libs=mkl --enable-slepc-linalg

finally compile the code with: 

make core

Notice every time you compile yambo or use it you have to load the Intel variables with the command: source /opt/intel/oneapi/setvars.sh

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