[gmx-users] Gromacs 4.6 compilation with Open64

Szilárd Páll szilard.pall at cbr.su.se
Tue Jan 29 14:43:24 CET 2013


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?



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- /opt/gromacs-4.6 -DGMX_BUILD_OWN_FFTW=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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