[gpaw-users] Installing GPAW with parallel and scalapack support

[Gaël Donval]

Hi,

I'd like to use GPAW to study quite big systems (thousands of bands). In
this case, the use of ScalaPack is recommended.

My system:
        - GCC 4.1.2 (old, did try to upgrade but bug with current
        libc...)
        - OpenBlas 0.2.5
        - Lapack 3.4.2 (integrated to OpenBlas)
        - Scalapack 2.0.2
        - FFTW3 3.3.3
        - OpenMPI 1.6.4
        - Python 2.7.4
        - Numpy 1.7.1
        - Scipy 0.12.0
        - GPAW svn

Everything has been linked to OpenBlas successfully, numpy and scipy
tests all pass, I checked for optimized _dotblas.so and checked the
speed of the accelerated np.dot() method against the non accelerated one
and scipy.linalg.blas.cblas.dgemm(). All is perfectly fine.

Now, GPAW...

I have 2 problems:

        1) fileio/parallel.py test fails: "RuntimeError: MPI barrier
        timeout."
        I'm gonna try other configuration flags with MPI. I suspect this
        is due to some strange interaction with our SGE scheduler. Does
        that ring a bell to someone?
        
        2) I can't compile GPAW with Scalapack.
        I get errors such as:
                        c/blacs.c: In function ‘pblas_tran’:
                        c/blacs.c:314: erreur: ‘PyArrayObject’ has no member named ‘descr’
                        c/blacs.c:314: erreur: ‘PyArray_DOUBLE’ undeclared (first use in this function)
                        c/blacs.c:314: erreur: (Each undeclared identifier is reported only once
                        c/blacs.c:314: erreur: for each function it appears in.)
                        c/blacs.c:323: erreur: ‘PyArrayObject’ has no member named ‘data’
                        c/blacs.c:325: erreur: ‘PyArrayObject’ has no member named ‘data’
        These errors are all the same, in c/blacs.c, but in different
        functions. The compilation of object files stops with it. (As a
        result, hdf5.o object file has not been compiled and the linker
        whines because it is missing. But it's irrelevant.)
        
My customize.py is defined as follows:

        compiler = 'gcc'
        mpicompiler = "mpicc"
        library_dirs += ["/path_to_libs"]
        include_dirs += ["/path_to_headers"]
        scalapack = True|False
        if scalapack:
            libraries += ['scalapack', "openblas"]
            library_dirs += []
            define_macros += [('GPAW_NO_UNDERSCORE_CBLACS', '1')]
            define_macros += [('GPAW_NO_UNDERSCORE_CSCALAPACK', '1')]
        
Ideas?

Best regards,
Gaël