[gmx-users] fftw compile error for 4.6.2

[Oliver Schillinger]

It seems that GROMACS is looking for a shared library, but you compiled 
FFTW statically (--enable-static). Either recompile FFTW --enable-shared 
or link GROMACS statically by passing -DBUILD_SHARED_LIBS=OFF to cmake.

On our cluster I had problems compiling the MPI version of GROMACS with 
dynamic libraries. It did not work out of the box, google did not help 
much and out of frustration I ended up using static libraries. I 
remember having a similar error message as yours: fftwf_plan_r2r_1d not 
found, but I could verify that this function was present in the symbol 
table of the shared fftw library. So I think it is a bug.
Note: Static linking makes you GROMACS installation about 10 times as big.

Regards,
Oliver


On 07/04/2013 09:09 AM, Albert wrote:
> Hello:
>
>   I am trying to compile Gromacs-4.6.2 for a GPU cluster with following
> command:
>
>
> CC=icc FC=ifort F77=ifort CXX=icpc
> CMAKE_PREFIX_PATH=/export/intel/cmkl/include/fftw:/export/mpi/mvapich2.amd/1.4
> cmake .. -DGMX_MPI=ON
> -DCMAKE_INSTALL_PREFIX=/home/albert/install/gromacs -DGMX_GPU=ON
> -DBUILD_SHARED_LIBS=OFF -DCUDA_TOOLKIT_ROOT_DIR=/export/cuda5.0
> -DFFTWF_LIBRARY= /export/fftw-3.3.3
>
> but it always claimed errors for fftw:
>
>
>
> -- Found PkgConfig: /usr/bin/pkg-config (found version "0.21")
> -- checking for module 'fftw3f'
> --   package 'fftw3f' not found
> -- pkg-config could not detect fftw3f, trying generic detection
> -- Looking for fftwf_plan_r2r_1d in /export/fftw-3.3.3/lib
> WARNING: Target "cmTryCompileExec1612346837" requests linking to
> directory "/export/fftw-3.3.3/lib".  Targets may link only to
> libraries.  CMake is dropping the item.
> -- Looking for fftwf_plan_r2r_1d in /export/fftw-3.3.3/lib - not found
> CMake Error at cmake/FindFFTW.cmake:97 (message):
>    Could not find fftwf_plan_r2r_1d in /export/fftw-3.3.3/lib, take a
> look at
>    the error message in
>    /home/albert/install/gromacs-4.6.2/build/CMakeFiles/CMakeError.log to
> find
>    out what went wrong.  If you are using a static lib (.a) make sure
> you have
>    specified all dependencies of fftw3f in FFTWF_LIBRARY by hand (e.g.
>    -DFFTWF_LIBRARY='/path/to/libfftw3f.so;/path/to/libm.so') !
> Call Stack (most recent call first):
>    CMakeLists.txt:943 (find_package)
>
>
> -- Configuring incomplete, errors occurred!
>
>
> I compiled fftw with options:
>
> ./configure CC=icc CXX=icpc F77=ifort FC=ifort
> --prefix=/home/albert/install/fftw-3.3.3 --enable-float --with-pic
> --enable-single --enable-static --enable-mpi
>
> and I don't find so called "libfftw3f.so" in the fftw installation
> directory.
>
> does anybody have any advices?
>
> THX
>
> Albert
>

-- 
Oliver Schillinger
Master's student

Forschungszentrum Juelich GmbH
52425 Juelich | Germany

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