[gmx-developers] GROMACS 4.6 error in file src/gromacs/analysisdata/analysisdata.cpp:45:0

[Roland Schulz]

On Fri, Aug 24, 2012 at 2:29 PM, Thomas Evangelidis <tevang3 at gmail.com> wrote:
>> Please try
>> cmake -DGMX_ACCELERATION=SSE4.1
>> and if that doesn't work
>> ...=SSE2
>>
>> If you could provide us more information of why your gcc doesn't
>> understand -mavx that would be useful. Is gcc really 4.7 as cmake prints?
>> Gcc 4.7 should support 4.7 thus this is confusing. How did you obtain gcc?
>> Is it from your distribution (if so which one) or did you download and
>> compile gcc yourself? If so how?
>>
>
> Yes, its the precompiled gcc 4.7 from Fedora 17 86_64 repositories.
That odd. Anyone has access to Fedora 17 and can try to reproduce
this? It seems it would be really nice to have more distributions on
Jenkins.

>
> Both command lines failed. cmake is looking for a file a library named
> "libfftw3f" which does not exist in my fftw installation. What configure
> options do you use to compile fftw?
You probably compiled fftw without "--enable-float". You can also use
the fftw library without sse from before. It will work it just isn't
won't be quite as fast.

Roland

>
> $cmake ../gromacs -DGMX_ACCELERATION=SSE4.1
> -- Checking for isfinite
> -- Performing Test isfinite_compile_ok
> -- Performing Test isfinite_compile_ok - Success
> -- Checking for isfinite - yes
> -- Checking for _isfinite
> -- Performing Test _isfinite_compile_ok
> -- Performing Test _isfinite_compile_ok - Failed
> -- Checking for _isfinite - no
> -- Checking for _finite
> -- Performing Test _finite_compile_ok
> -- Performing Test _finite_compile_ok - Failed
> -- Checking for _finite - no
> -- Checking for system XDR support
> -- Checking for system XDR support - present
> -- Performing Test GNU_SSE4_CFLAG
> -- Performing Test GNU_SSE4_CFLAG - Success
> -- Performing Test GNU_SSE4_CXXFLAG
> -- Performing Test GNU_SSE4_CXXFLAG - Success
> -- Looking for smmintrin.h
> -- Looking for smmintrin.h - found
> -- Enabling SSE4.1 Gromacs acceleration, and it will help compiler
> optimization.
> -- Found PkgConfig: /usr/bin/pkg-config (found version "0.25")
> -- checking for module 'fftw3f'
> --   package 'fftw3f' not found
> Could not find fftw3f library named libfftw3f, please specify its location
> in FFTW_LIBRARY by hand (e.g. -DFFTW_LIBRARY='/path/to/libfftw3f.so')
> CMake Error at CMakeLists.txt:863 (MESSAGE):
>   Cannot find FFTW3 (with correct precision - libfftw3f for single precision
>   GROMACS or libfftw3 for double precision GROMACS).  Fix it, choose another
>   FFT library, or use the Gromacs built-in fftpack (slower)!
>
>
> $ cmake ../gromacs -DGMX_ACCELERATION=SSE2
> -- Performing Test GNU_SSE2_CFLAG
> -- Performing Test GNU_SSE2_CFLAG - Success
> -- Performing Test GNU_SSE2_CXXFLAG
> -- Performing Test GNU_SSE2_CXXFLAG - Success
> -- Looking for emmintrin.h
> -- Looking for emmintrin.h - found
>
> Could not find fftw3f library named libfftw3f, please specify its location
> in FFTW_LIBRARY by hand (e.g. -DFFTW_LIBRARY='/path/to/libfftw3f.so')
> CMake Error at CMakeLists.txt:863 (MESSAGE):
>   Cannot find FFTW3 (with correct precision - libfftw3f for single precision
>   GROMACS or libfftw3 for double precision GROMACS).  Fix it, choose another
>   FFT library, or use the Gromacs built-in fftpack (slower)!



-- 
ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309