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Bagel

Requirement

Boost (v.1.70.0 rc2 works for me) install

Compile bagel with Intel MPI & MKL

  1. Download latest stable release, e.g. v1.2.2 on the day of this writing: https://github.com/qsimulate-open/bagel/releases/tag/v1.2.2

  2. Uncompress tarball

  3. Load Intel module and activate MKL and MPI environment

    module load iparastudio-2019.1
source /home/modules/i-para-studio/xe/2019.1/impi/2019.0.117/intel64/bin/mpivars.sh intel64
source /home/modules/i-para-studio/xe/2019.1/mkl/bin/mklvars.sh intel64

  4. Automake

    cd bagel
glibtoolize (or, libtoolize)
aclocal
autoconf
autoheader
automake -a

  5. Configure

    mkdir obj
cd obj

export BOOST_ROOT=/path/to/boost
export LD_LIBRARY_PATH=$BOOST_ROOT/lib:$LD_LIBRARY_PATH

../configure CXXFLAGS="-DNDEBUG -O3 -mavx" \
    --enable-mkl --with-boost=$BOOST_ROOT \
    --with-mpi=intel --prefix=path/to/install/bagel-1.2.2/

  6. Compile bagel

    make -j8
make -j8 install

  7. Test bagel

    mpirun -np 2 path/to/install/bagel-1.2.2/bin/BAGEL test/ch2_sto3g_meci_opt.json

    Output example:

        * process grid (2, 1) will be used
  lub-c05                         
  lub-c05                         

* using 16 threads per process

===============================================================
  BAGEL - Freshly leavened quantum chemistry                   
===============================================================

*** Geometry ***

{ "atom" : "C", "xyz" : [     -7.866971,      5.313377,     -0.592330 ] },
{ "atom" : "H", "xyz" : [     -8.357249,      3.395294,     -0.361773 ] },
{ "atom" : "H", "xyz" : [     -7.821773,      7.081184,     -1.494701 ] },

Number of auxiliary basis functions:      111
...
...

Compile Bagel on Piz Daint cluster

Updated: 14/01/2022

  1. Load module

    module load daint-gpu
module load Boost/1.70.0-CrayGNU-20.11
module load gcc/10.3.0  # or module switch gcc/x.x.x gcc/10.3.0

  2. Activate Intel MPI & MKL

    source /project/s1001/intel/mpi/2021.5.0/env/vars.sh intel64
source /project/s1001/intel/mkl/2022.0.1/env/vars.sh intel64

  3. Configure

    cd basel-1.2.2/obj

../configure CXXFLAGS="-DNDEBUG -O3" \
    --enable-mkl --with-mpi=intel --disable-scalapack \
    --with-boost=/apps/daint/UES/jenkins/7.0.UP02-20.11/gpu/easybuild/software/Boost/1.70.0-CrayGNU-20.11/ \
    --with-include="-I/opt/cray/pe/libsci/20.09.1/GNU/8.1/x86_64/include/" \
    --prefix=path/to/install/bagel-1.2.2/

    Note:

    • I disable Scalapack.
    • If it fails, adding --enable-static --disable-shared might help.

  4. Compile & install

    make -j12  # can take up to 1 hr.
make install