[gmx-users] 4.6.3 and MKL

[Éric Germaneau]

Yes, as one can see in my first post.
One thing is I don't know what libraries I need and in which order.
Thanks,

                Eric.

On 07/11/2013 06:58 AM, Mark Abraham wrote:
> 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
>> Network & Information Center
>> room 205
>> Minhang Campus
>> 800 Dongchuan Road
>> Shanghai 200240
>> China
>>
>> View Éric Germaneau's profile on LinkedIn
>> <http://cn.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>
>>
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>>
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-- 
/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
Network & Information Center
room 205
Minhang Campus
800 Dongchuan Road
Shanghai 200240
China

View Éric Germaneau's profile on LinkedIn 
<http://cn.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986>

/Please, if possible, don't send me MS Word or PowerPoint attachments
Why? See: http://www.gnu.org/philosophy/no-word-attachments.html/