[gmx-users] fftw compile error for 4.6.2

[Mark Abraham]

On Thu, Jul 4, 2013 at 10:31 AM, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> On Thu, Jul 4, 2013 at 9:09 AM, Albert <mailmd2011 at gmail.com> 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

Now that I look at it, the above is a bad idea. You're trying to use
FFTW, but directing CMake to look for things in the MKL wrapper of the
FFTW interface implemented as MKL. That can't be right.

Mark

>>:/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
>
> You've supplied a path to the parent directory, but FFTWF_LIBRARY
> needs the library itself, as the TryCompile error below says. Use
> CMAKE_PREFIX_PATH=/export/intel/cmkl/include/fftw:/export/mpi/mvapich2.amd/1.4:/export/fftw-3.3.3
> or something.
>
>> 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.
>
> That example doesn't quite suit its context, sorry! libfftw3f.a is the
> relevant file for a static FFTW, but if you set up CMAKE_PREFIX_PATH
> properly you Do Not Need To Know. This is why the install instructions
> no longer mention things like FFTWF_LIBRARY.
>
> Mark
>
>>
>> does anybody have any advices?
>>
>> THX
>>
>> Albert
>>
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