[gmx-users] 4.6.3 and MKL

[Éric Germaneau]

Dear all,

Anyone have successfully built the 4.6.3 release using MKL?
I keep getting the following error message:

    -- Looking for DftiCreateDescriptor - not found
    CMake Error at CMakeLists.txt:1018 (message):
       Linking with MKL was requested, but was not successful.  The
    include path
       to mkl.h in MKL_INCLUDE_DIR, and the link libraries in
    MKL_LIBRARIES=/lustre/utility/intel/mkl/lib/intel64/libmkl_intel_thread.so;/lustre/utility/intel/mkl/lib/intel64/libmkl_core.so;/lustre/utility/intel/mkl/lib/intel64/libfftw2xf_double_intel.a;/lustre/utility/intel/mkl/lib/intel64/libmkl_avx2.so;/lustre/utility/intel/mkl/lib/intel64/libmkl_scalapack_lp64.so;/lustre/utility/intel/mkl/lib/intel64/libmkl_intel_lp64.so
       need to match what the MKL documentation says you need for your
    system.
       Use full paths to library files, in the right order, and separated by
       semicolons.

Here is how I use CMAKE:

    CC=mpicc CXX=mpicxx
    CMAKE_PREFIX_PATH=$CUDAPATH/include:$CUDAPATH/lib64:$CUDAPATH/bin \
       /lustre/utility/bin/cmake \
        -DGMX_FFT_LIBRARY=mkl \
    -DMKL_LIBRARIES="${MKL}/lib/intel64/libmkl_intel_thread.so;${MKL}/lib/intel64/libmkl_core.so;${MKL}/lib/intel64/libfftw2xf_double_intel.a;${MKL}/lib/intel64/libmkl_avx2.so;${MKL}/lib/intel64/libmkl_scalapack_lp64.so;${MKL}/lib/intel64/libmkl_intel_lp64.so"
    \
        -DMKL_INCLUDE_DIR="${MKL}/include" \
        -DGMX_MPI=ON \
        -DGMX_GPU=OFF [-DCUDA_TOOLKIT_ROOT_DIR=$CUDAPATH] \
        -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR \
        -DGMX_X11=OFF ../$APP \
        -DGMX_THREADS=OFF

Any hints here?
I thank you in advance,

                                               'Eric.

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

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