[gmx-users] 4.6.3 and MKL

[Mark Abraham]

Are you following the advice here?
http://www.gromacs.org/Documentation/Installation_Instructions#3.4.2._MKL

On Thu, Jul 11, 2013 at 12:24 AM, Éric Germaneau <germaneau at zoho.com> wrote:
> 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.
>
> --
> /Be the change you wish to see in the world
> / --- Mahatma Gandhi ---
>
> Éric Germaneau <http://hpc.sjtu.edu.cn/index.htm>
>
> Shanghai Jiao Tong University
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>
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>
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