mumps.md

For what it’s worth, I’ve put my entire build process below. It’s probably too much information, but the short version is that I’m using Intel’s complier on Linux. The Kwant-specific stuff is near the end. The earlier stuff is compiling Python, SCOTCH, METIS, and MUMPS.

Any advice?

Thanks.
-Leon

folders to hold everything

cd
mkdir local
mkdir build

cd build

install python and packages

wget https://www.python.org/ftp/python/3.5.2/Python-3.5.2.tar.xz
tar xf Python-3.5.2.tar.xz

cd Python-3.5.2
./configure --prefix=/local
make
make install
export PATH=/local/bin:$PATH
cd ..

install important python packages

pip3 install scipy tinyarray matplotlib cython

get SCOTCH, METIS, MUMPS

wget http://gforge.inria.fr/frs/download.php/file/34618/scotch_6.0.4.tar.gz
wget http://glaros.dtc.umn.edu/gkhome/fetch/sw/metis/metis-5.1.0.tar.gz
wget http://graal.ens-lyon.fr/MUMPS/MUMPS_5.0.2.tar.gz

tar xf scotch_6.0.4.tar.gz
tar xf metis-5.1.0.tar.gz
tar xf MUMPS_5.0.2.tar.gz

install METIS

cd metis-5.1.0
make config shared=1 prefix=~/local/
make
make install
cd ..

install SCOTCH

cd scotch_6.0.4/src/
cp Make.inc/Makefile.inc.x86-64_pc_linux2.icc Makefile.inc

need to tweak the makefile

nano Makefile.inc

Add "-fPIC” to the line that starts with "CFLAGS"

make
make esmumps
make install prefix=~/local

make install won't install esmumps... copy files manually

cd ../..
cp scotch_6.0.4/lib/libesmumps.a ~/local/lib/
cp scotch_6.0.4/include/esmumps.h ~/local/include/

install MUMPS

cd MUMPS_5.0.2
cp Make.inc/Makefile.INTEL.SEQ Makefile.inc

need to make a bunch of changes to Makefile.inc

nano Makefile.inc

1) change "#SCOTCHDIR = ${HOME}/scotch_6.0"
to "SCOTCHDIR = ${HOME}/local/lib"

2) uncomment the line "LSCOTCH = -L$(SCOTCHDIR)/lib -lesmumps -lscotch -lscotcherr"

3) change the line "#LMETISDIR = /local/metis/"
to "LMETISDIR = ${HOME}/local/lib"

4) uncomment the line "LMETIS = -L$(LMETISDIR) -lmetis"

5) change the line "ORDERINGSF = -Dpord"
to "ORDERINGSF = -Dpord -Dscotch -Dmetis"

6) change "MKLROOT=/opt/intel/mkl/lib/intel64"
to "MKLROOT=/opt/intel-12.1/mkl/lib/intel64"

7) add the "-fPIC" compiler flag to the lines that begin "OPTF", "OPTL", and "OPTC"

about damn time!

make z

there's no automatic installation...

cp include/_ ~/local/include/
cp lib/_ ~/local/lib/
cp libseq/libmpiseq.a ~/local/lib/
cp libseq/*.h ~/local/include/

cd ..

now for kwant

git clone --branch v1.2.2 http://gitlab.kwant-project.org/kwant/kwant.git
cd kwant

need to make a new configuration file

nano build.conf

START OF FILE

[lapack]
libraries = mkl_intel_lp64 mkl_sequential mkl_core mkl_def
library_dirs = /opt/intel-12.1/mkl/lib/intel64
extra_link_args = -Wl,-rpath=/opt/intel-12.1/mkl/lib/intel64

[mumps]
libraries = zmumps mumps_common pord metis esmumps scotch scotcherr mpiseq gfortran
library_dirs = /home/lmaurer/local/lib/
include_dirs = /home/lmaurer/local/include

END OF FILE

finally make and install kwant

python3 setup.py build
python3 setup.py install

need to do the following or kwant won't be able to find libmetis.so

export LD_LIBRARY_PATH=~/local/lib/:$LD_LIBRARY_PATH

For reference, here are my libs and headers
$ ls local/lib/
libesmumps.a libmpiseq.a libpord.a libscotch.a
libscotcherrexit.a libzmumps.a python3.5 libmetis.so libmumps_common.a
libpython3.5m.a libscotcherr.a libscotchmetis.a pkgconfig
$ ls local/include/
cmumps_c.h cmumps_struc.h dmumps_root.h elapse.h metis.h mpi.h
mumps_c_types.h scotchf.h smumps_c.h smumps_struc.h zmumps_root.h
cmumps_root.h dmumps_c.h dmumps_struc.h esmumps.h mpif.h
mumps_compat.h python3.5m scotch.h smumps_root.h zmumps_c.h
zmumps_struc.h