[gmx-users] Gromacs 4.6 compilation with Open64

[Mark Abraham]

I recall mention from Erik that the performance of Open64 was not
competitive with other compilers, even on AMD hardware. I'm afraid I don't
have any details, though.

Mark

On Tue, Jan 29, 2013 at 2:43 PM, Szilárd Páll <szilard.pall at cbr.su.se>wrote:

> Hi,
>
> Earlier in the development of 4.6 I have tried Open64 (4.5.1, I guess)
> hoping that it would help with testing/improving Bulldozer support, but I
> quickly found a compiler bug or two that prevented me from being able to
> actually use it. I reported the bugs to AMD so they might have fixed them,
> but have not tried it since.
>
> Regarding your errors, it looks like the include test on immintrin.h
> (required for AVX support) fails which might be because your include path
> is not set up correctly. I suggest that you first try
> -DGMX_CPU_ACCELERATION=SSE4.1 and see if it compiles and passes regression
> tests successfully, then try to get that include detected. You could
> perhaps add the include path manually to a cloned gcc toolchain file.
>
> Btw, is there any particular reason why you want to use Open64?
>
> Cheers,
>
> --
> Szilárd
>
>
> On Tue, Jan 29, 2013 at 1:06 PM, David McGiven <davidmcgivenn at gmail.com
> >wrote:
>
> > Hi there,
> >
> > Has anyone succeded compiling gromacs 4.6 with Open64 ?
> >
> > I'm using the following configuration :
> > export PATH=/opt/open64-4.5.2/bin:$PATH
> > export CC=opencc; export CXX=opencc; export F90=openf90; F95=openf95
> > export TOOLROOT=/opt//open64-4.5.2
> > /opt/cmake-2.8.10.2/bin/cmake /opt/gromacs-4.6 -DGMX_BUILD_OWN_FFTW=ON
> > -DBUILD_SHARED_LIBS=OFF -DGMX_PREFER_STATIC_LIBS=ON
> >
> > I'm getting the following error :
> >
> > CMake Error at CMakeLists.txt:791 (message):
> >   Cannot find immintrin.h, which is required for AVX intrinsics support.
> >   Consider switching compiler.
> >
> > -- Configuring incomplete, errors occurred!
> >
> > I have tried adding the folder where immintrin.h is located :
> > export
> >
> >
> CMAKE_INCLUDE_PATH=/opt/open64-4.5.2/include/4.5.2/:/opt/open64-4.5.2/open64-gcc-4.2.0/lib/gcc/x86_64-redhat-linux/4.2.0/include/
> >
> > But I still get the same error.
> >
> > Cheers,
> > David
> > --
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