Boost (v.1.70.0 rc2 works for me) install
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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
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Uncompress tarball
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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
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Automake
cd bagel glibtoolize (or, libtoolize) aclocal autoconf autoheader automake -a
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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/
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Compile bagel
make -j8 make -j8 install
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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 ... ...
Updated: 14/01/2022
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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
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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
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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.
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Compile & install
make -j12 # can take up to 1 hr. make install