[gmx-users] Installing 4.6 beta1

[Mark Abraham]

Looks like a compiler bug to me, and google agrees
http://gcc.gnu.org/bugzilla/show_bug.cgi?id=47318.

Even if there were not this bug, we would strongly encourage you to get the
better performance available from more recent versions of gcc. I was about
to suggest 4.6 or newer, but the above URL suggests 4.6.0 has the same bug
:-O. So go higher than that, or Intel's compiler.

We will probably try detecting this at configure time in a future beta.
Clearly our test matrix doesn't cover this case, but as Szilard has
mentioned in another thread, the multiplicative explosion of possibilities
for us to try to anticipate to make users' lives easier during installation
makes our lives pretty tough :-)

Mark

On Mon, Dec 3, 2012 at 8:05 PM, sebastian <
sebastian.waltz at physik.uni-freiburg.de> wrote:

> Hey Dear,
>
> when I try to install the GROMACS-4.6-beta1 version I get an error which I
> can not pin down when do make.
>
> My system:
>
> CPU: i7
> GPU: NVIDIA GTX670
> gcc: Debian 4.4.5-8
> CUDA: 4.2
> fft3w: 3.3.2 including sse2
> Debian Linux 64-bit
>
> First I do:
>
> cmake ../ -DCMAKE_INSTALL_PREFIX=/usr/**local/gromacs_4.6
>
> which works fine. When I do:
>
> make -j6
>
> I get a bunch of errors which look more or less the same:
>
> gromacs-4.6-beta1/src/gmxlib/**nonbonded/nb_kernel_avx_256_**
> single/kernelutil_x86_avx_256_**single.h:600: error: incompatible type
> for argument 2 of ‘_mm_maskload_ps’
> /usr/lib/gcc/x86_64-linux-gnu/**4.4.5/include/avxintrin.h:919: note:
> expected ‘__m128’ but argument is of type ‘__m128i’
>
> or like:
>
> gromacs-4.6-beta1/src/gmxlib/**nonbonded/nb_kernel_avx_256_**
> single/kernelutil_x86_avx_256_**single.h:607: error: incompatible type
> for argument 2 of ‘_mm_maskstore_ps’
> /usr/lib/gcc/x86_64-linux-gnu/**4.4.5/include/avxintrin.h:926: note:
> expected ‘__m128’ but argument is of type ‘__m128i’
>
> and it breaks with this output:
>
> make[2]: *** [src/gmxlib/CMakeFiles/gmx.**dir/nonbonded/nb_kernel_avx_**
> 256_single/nb_kernel_ElecCoul_**VdwCSTab_GeomW4W4_avx_256_**single.c.o]
> Error 1
> make[1]: *** [src/gmxlib/CMakeFiles/gmx.**dir/all] Error 2
> make: *** [all] Error 2
>
> I don't know what goes wrong and maybe I just miss a flag.
>
> Dears,
>
> Sebastian
>
> --
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