[gmx-users] Re: gInstallation Problems with Gromacs4.6

[Éric Germaneau]

Dear all,

I call cmake the following way and get the error bellow:

    CC=mpicc CXX=mpicxx
    CMAKE_PREFIX_PATH=$FFTW3DIR:$CUDAPATH/include:$CUDAPATH/lib64:$CUDAPATH/bin
    \
       /lustre/utility/bin/cmake \
    -DCMAKE_CXX_COMPILER=/xxx/xxx/intel/impi/4.1.1.036/intel64/bin/mpicxx \
    -DCMAKE_C_COMPILER=/xxx/xxx/intel/impi/4.1.1.036/intel64/bin/mpicc \
        -DFFTW_INCLUDE_DIR=$FFTW3DIR/include \
        -DFFTW_LIBRARY=$FFTW3DIR/lib/ \
        -DGMX_MPI=ON \
        -DGMX_GPU=OFF [-DCUDA_TOOLKIT_ROOT_DIR=$CUDAPATH] \
        -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR \
        -DGMX_X11=OFF ../$APP

    -- Looking for fftwf_plan_r2r_1d in
    /lustre/software/fftw3/fftw-3.3.3_impi/FLOAT/lib/libfftw3f.so - not
    found
    CMake Error at cmake/FindFFTW.cmake:97 (message):
       Could not find fftwf_plan_r2r_1d in
       /lustre/software/fftw3/fftw-3.3.3_impi/FLOAT/lib/libfftw3f.so,
    take a look
       at the error message in
    /lustre/home/hpceric/soft/science/opensource/gromacs/build-4.6.3/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:948 (find_package)

Can you please shed some light on this?
Thanks in advance,

                 'Eric.

-- 
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/ --- Mahatma Gandhi ---

Éric Germaneau <http://hpc.sjtu.edu.cn/index.htm>

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