[gmx-users] Re: Blue Gene Compile - GROMACS 4
Mark.Abraham at anu.edu.au
Sat Oct 18 00:22:26 CEST 2008
Mike Hanby wrote:
> I'm looking at compiling Gromacs 4 for the Blue Gene/L and am stuck at
> the compilation of the prerequisite FFTW 3.1.3.
> If anyone out there has successfully cross compiled FFTW and Gromacs for
> the Blue Gene, would you mind sharing your settings used to run the
> ./configure scripts?
> I'm getting "cannot compute sizeof (unsigned int)" which tells me I'm
> not giving it enough information for the cross compilation.
There's two key components: using the BG/L cross compilers (blrts_xlc
and blrts_xlf) and letting configure know that you are using cross
compilers, so that its tests are constructed using successful
compilation, not successful execution.
I've successfully used
CFLAGS="-O5 -qbgl -qarch=440d
-qfloat=norngchk -qhot -qignerrno"
./configure CC=blrts_xlc --host=powerpc --build=ppc64
Note that some of those compiler flags are probably redundant, and you
should read up on whether you actually want them all.
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