[Wannier] problems with installation

Jonathan Yates jry20 at cam.ac.uk
Fri Sep 12 12:45:50 CEST 2008

On Wed, 10 Sep 2008, ans341 at mail.usask.ca wrote:

> I have been trying to install Wannier90 according to instructions but without
> any success. The problem is in libraries (or my limited experience in program
> installation). I have tried the Intel's mkl library, ATLAS and the library
> included in quantum-espresso (4.0cvs). None of them works, the only result is a
> very long list of undefined references like:
> /home/.../flib/lapack.a(lapack_all.o)(.text+0x69d3): In function `zpotrf_':
> : undefined reference to `zgemm_'


  It's not really possible to give an exact diagnosis from the information 
you gave. As you say, something is going wrong at the linking stage 
(lapack and blas).
  The error message you posted is from the lapack library saying it can't 
find any BLAS routines. That can happen with some compilers if you get the 
BLAS and LAPACK libraries in the wrong order on the link line (lapack then 
blas) But I doubt that is the real problem or at least not in all the 

  Focus on mkl (and I assume the intel compiler) - I think that might be 
the easier one to solve first. Can you post the following information:

1) Which version of Wannier90
2) which version of ifort (and the platform)

3) The link line and the first few error messages, ie scroll back up to 
find a line like:
   ifort wannier_prog.F90 -O2 -Vaxlib  constants.o io.o utility.o 
parameters.o hamiltonian.o overlap.o kmesh.o disentangle.o wannierise.o 
plot.o transport.o -lmkl_lapack  -lmkl -lguide -lpthread -o ../wannier90.x
make[1]: Leaving directory `/scratch/jry20/WANNIER90/WAN1.1/src'

4) Have you managed to compile any other program using lapack and blas on 
your machine?


Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461

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