I’m in the unfortunate position of having to compile Kwant (and all of its dependencies) from scratch in my home folder, and I’m having trouble getting Kwant to play well with MUMPS. After quite a bit of futzing, I’ve got everything to compile happily
(the Kwant build recognizes the "User-configured MUMPS”), but Kwant still won’t work with MUMPS at runtime:
#############################
In [1]: import kwant
/home/lmaurer/local/lib/python3.5/site-packages/kwant-1.2.2-py3.5-linux-x86_64.egg/kwant/solvers/default.py:18: RuntimeWarning: MUMPS is not available, SciPy built-in solver will be used as a fallback. Performance can be very poor in this case.
"Performance can be very poor in this case.", RuntimeWarning)
In [2]: from kwant.linalg import mumps
---------------------------------------------------------------------------
ImportError Traceback (most recent call last)
<ipython-input-2-2962310cb52c> in <module>()
----> 1 from kwant.linalg import mumps
/home/lmaurer/local/lib/python3.5/site-packages/kwant-1.2.2-py3.5-linux-x86_64.egg/kwant/linalg/mumps.py in <module>()
15 import numpy as np
16 import scipy.sparse
---> 17 from . import _mumps
18 from .fortran_helpers import prepare_for_fortran
19
ImportError: /home/lmaurer/local/lib/python3.5/site-packages/kwant-1.2.2-py3.5-linux-x86_64.egg/kwant/linalg/_mumps.cpython-35m-x86_64-linux-gnu.so: undefined symbol: __kmpc_ok_to_fork
#############################
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.
Thanks.
# 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