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

[Thomas Evangelidis]

>
> 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.

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?

$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)!
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