[gmx-users] fftw compile error for 4.6.2

[Mark Abraham]

On Thu, Jul 4, 2013 at 10:43 AM, Oliver Schillinger
<o.rusche at fz-juelich.de> wrote:
> 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.

The FindFFTW.cmake package used by GROMACS will find whatever is in
the search path it's been given. The "helpful" example is wrong in
this case.

Mark

> 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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