[gmx-users] Any chance to get mkl linked in 4.6.3 by any wizardry? (Linux/Intel64)

[Mark Abraham]

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.wahab at 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 list    gmx-users at 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-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists