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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