[gmx-users] 4.6.3 and MKL

Éric Germaneau germaneau at zoho.com
Thu Jul 11 00:24:41 CEST 2013

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
       need to match what the MKL documentation says you need for your
       Use full paths to library files, in the right order, and separated by

Here is how I use CMAKE:

    CC=mpicc CXX=mpicxx
       /lustre/utility/bin/cmake \
        -DGMX_FFT_LIBRARY=mkl \
        -DMKL_INCLUDE_DIR="${MKL}/include" \
        -DGMX_MPI=ON \
        -DGMX_X11=OFF ../$APP \

Any hints here?
I thank you in advance,


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/ --- Mahatma Gandhi ---

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

Shanghai Jiao Tong University
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