[gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)
I read the report (http://redmine.gromacs.org/issues/1110)
and tried some combinations. This was my last failing
attempt:
- - - 8 - - - - - - - - - - - - - - - - - - - - - - - - - -
#!/bin/sh
export GMXVERSION=gromacs-4.6.3
export GMXTARGET=/opt/gromacs463
MINC=/opt/intel/mkl/include
MLIB=/opt/intel/mkl/lib/intel64
ILIB=/opt/intel/composerxe/lib/intel64
#
cmake ../${GMXVERSION} \
-DGMX_FFT_LIBRARY=mkl-DMKL_LIBRARIES=${MLIB}/libmkl_intel_ilp64.so;${MLIB}/libmkl_core.so;${MLIB}/libmkl_intel_thread.so;${ILIB}/libiomp5.so
\
-DCMAKE_CXX_COMPILER=icpc\
-DCMAKE_C_COMPILER=icc \
-DMKL_INCLUDE_DIR=${MINC}\
-DCMAKE_INSTALL_PREFIX=${GMXTARGET} \
-DGMX_X11=OFF
- - - - 8 - - - - - - - - - - - - - - - - - - - - - - - - - -
ICC version is 13.1.1 (with mkl included).
4.6.2 worked. Does anybody have a spell for 4.6.3?
Thanks regards
M.
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Re: [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)
What doesn't work about the install guide instructions: 'Using MKL
with icc 11 or higher is very simple. Set up your compiler environment
correctly, perhaps with a command like source /path/to/compilervars.sh
intel64 (or consult your local documentation). Then set
-DGMX_FFT_LIBRARY=mkl when you run CMake.'
Mark
On Thu, Jul 25, 2013 at 12:08 PM, Mirco Wahab
mirco.wa...@chemie.tu-freiberg.de wrote:
I read the report (http://redmine.gromacs.org/issues/1110)
and tried some combinations. This was my last failing
attempt:
- - - 8 - - - - - - - - - - - - - - - - - - - - - - - - - -
#!/bin/sh
export GMXVERSION=gromacs-4.6.3
export GMXTARGET=/opt/gromacs463
MINC=/opt/intel/mkl/include
MLIB=/opt/intel/mkl/lib/intel64
ILIB=/opt/intel/composerxe/lib/intel64
#
cmake ../${GMXVERSION} \
-DGMX_FFT_LIBRARY=mkl-DMKL_LIBRARIES=${MLIB}/libmkl_intel_ilp64.so;${MLIB}/libmkl_core.so;${MLIB}/libmkl_intel_thread.so;${ILIB}/libiomp5.so
\
-DCMAKE_CXX_COMPILER=icpc\
-DCMAKE_C_COMPILER=icc \
-DMKL_INCLUDE_DIR=${MINC}\
-DCMAKE_INSTALL_PREFIX=${GMXTARGET} \
-DGMX_X11=OFF
- - - - 8 - - - - - - - - - - - - - - - - - - - - - - - - - -
ICC version is 13.1.1 (with mkl included).
4.6.2 worked. Does anybody have a spell for 4.6.3?
Thanks regards
M.
--
gmx-users mailing listgmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
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Re: [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)
On 25.07.2013 12:28, Mark Abraham wrote: What doesn't work about the install guide instructions: 'Using MKL with icc 11 or higher is very simple. Set up your compiler environment correctly, perhaps with a command like source /path/to/compilervars.sh intel64 (or consult your local documentation). Then set -DGMX_FFT_LIBRARY=mkl when you run CMake.' Wow! I just checked this - and, what a nice surprise, it works. Since when don't you have to specify any mkl library in order to get the correct linking? Thank you M. -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
Re: [gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)
On Thu, Jul 25, 2013 at 2:55 PM, Mirco Wahab mirco.wa...@chemie.tu-freiberg.de wrote: On 25.07.2013 12:28, Mark Abraham wrote: What doesn't work about the install guide instructions: 'Using MKL with icc 11 or higher is very simple. Set up your compiler environment correctly, perhaps with a command like source /path/to/compilervars.sh intel64 (or consult your local documentation). Then set -DGMX_FFT_LIBRARY=mkl when you run CMake.' Wow! I just checked this - and, what a nice surprise, it works. Great, glad the new feature is useful :-) Since when don't you have to specify any mkl library in order to get the correct linking? See http://www.gromacs.org/About_Gromacs/Release_Notes/Versions_4.6.x (4.6.2) Mark -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
