Matrix Product Toolkit | Installing / Lrz-opteron

Installation instructions for the AMD Opterons at the LRZ

Login node lxlogin2.lrz.de. As the PGI compiler fails to compile the toolkit I use the Intel compiler. Boost, however, is only preinstalled for the gcc compiler so an Intel compiled version of boost for different machine types is necessary. The LRZ offers a prepackaged version of ACML (they are a little unclear for how long they will continue to do so). It can be used via module load acml and --with-blas="$ACML_SHLIB" instead of preparing your own ACML installation. A working version is the module ACML/4.4.0_mp. The same applies to ARPACK which is necessary for iDMRG and itools. It can be loaded via module load arpack and included in ./configure via --with-arpack="$ARPACK_LIB".

Compiler

> module switch fortran fortran/intel/11.1
> module switch ccomp ccomp/intel/11.1

Boost

> ./bootstrap.sh  --prefix=$HOME --with-libraries=program_options --with-toolset=intel-linux
> ./bjam

The installation via ./bjam install ... didn't work for me so I copied the libs to $HOME/lib/$(uname -m) by hand.

ACML

I used ACML 4.3.0 from AMD and linked against the multihreaded version.

Alternative:

> module unload mkl
> module load ACML/4.4.0_mp

remember to use --with-lapack="$ACML_SHLIB" for the configuration.

ARPACK

> module load arpack

MPToolkit

> export CC=icc
> export CXX=icpc
> export F77=ifort
> export CXXFLAGS="-DNDEBUG -DINTEL_COMPILER -O3 -openmp -align -scalar_rep -opt-prefetch"

If you provide your own libraries run configure with:

> ../../configure --with-blas="-L$HOME/numerik/acml4.3.0/ifort64_mp/lib -lacml_mp -lacml_mv" --bindir=$HOME/bin/$(uname -m) --with-boost=$HOME/include --with-boost-program-options="-L$HOME/lib/$(uname -m) -lboost_program_options"

If you want to use the LRZ libraries, run:

> ../../configure --with-blas="$ACML_SHLIB" --bindir=$HOME/bin/ --with-boost=$HOME/include --with-boost-program-options="-L$HOME/lib/ -lboost_program_options" --with-lapack="$ACML_SHLIB"

Note: This assumes the boost program_options to be in ~/lib/. Change this if you chose a different location.

Now you can finally start the compilation process:

> make
> make install