I have the same feeling too but I'm not in charge of it unfortunately.
Thank you, I appreciate.
On 07/11/2013 07:15 AM, Mark Abraham wrote:
No problems :-) (For the record, the fact that you had to brute-force
static libraries in another thread does not fill me with confidence
that your compiler is installed correctly. But that is for you to
judge! :-)
On Thu, Jul 11, 2013 at 1:11 AM, Éric Germaneau <german...@zoho.com> wrote:
I see.
Thank you.
On 07/11/2013 07:08 AM, Mark Abraham wrote:
On Thu, Jul 11, 2013 at 1:02 AM, Éric Germaneau <german...@zoho.com>
wrote:
Yes, as one can see in my first post.
No, because we can't guess whether your icc is 11 or not. If so, you
have a bunch of stuff that is not required. icc 11 has a magic flag
for using MKL, which GROMACS will use if given the chance. But I guess
I wasted my time implementing and documenting it :-)
One thing is I don't know what libraries I need and in which order.
... and neither does anybody else who can't see the documentation for
your system. That's why if you have icc before version 11, the GROMACS
instructions suggest you look at them! That is the price of using mkl
before icc-11.
Mark
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 <german...@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.
--
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/ --- Mahatma Gandhi ---
Éric Germaneau <http://hpc.sjtu.edu.cn/index.htm>
Shanghai Jiao Tong University
Network & Information Center
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/ --- Mahatma Gandhi ---
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Shanghai Jiao Tong University
Network & Information Center
room 205
Minhang Campus
800 Dongchuan Road
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Shanghai Jiao Tong University
Network & Information Center
room 205
Minhang Campus
800 Dongchuan Road
Shanghai 200240
China
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