[gmx-users] Gromacs build error

Ake Sandgren ake.sandgren at hpc2n.umu.se
Wed Oct 20 16:51:49 CEST 2010

On Wed, 2010-10-20 at 16:37 +0200, Esztermann, Ansgar wrote:
> Hi,
> > What does this switch do? When I do set the variable, it cannot even create the Makefiles:
> According to the manpage, it enables the __m128 types. The original error message points to a line containing such a type.
> I've looked at the PGI 10.3 manpage -- other versions may behave differently.
> > configure: error: in `/gpfs/ueasystem/escluster/gromacs-4.5':
> > configure: error: C compiler cannot create executables
> > See `config.log' for more details.

I wouldn't bother trying to compile gromacs 4.5.1 with pgi 9 or later.
They broke __m128 compatibility with gcc/intel/pathscale and have a bug
in the compiler that triggers on the __m128 usage in gromacs 4.5.1.

patschale 3.2 and older also fails to build this but the upcoming new
4.0 version (which i'm beta testing) builds fine. No benchmark results
yet though.

Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90 7866126
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se

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