[gmx-users] Version 5.1.4: cannot open source file "mkl_dfti.h"

[Loris Bennett]

Hi,

I am trying to install version 5.1.4 for one of our users with the Intel
compiler 2016.1.150 and MKL:

module add intel/compiler/64/16.0 boost/1.61
compilervars.sh intel64
mkdir build
cd build
ccmake -DGMX_MPI=on \
       -DGMX_FFT_LIBRARY=mkl \
       -DMKL_LIBRARIES="/cm/shared/apps/intel/compilers_and_libraries_2016.1.150/linux/mkl/lib/intel64/libmkl_rt.so" \
       -DMKL_INCLUDE_DIR="/cm/shared/apps/intel/compilers_and_libraries_2016.1.150/linux/mkl/include" \
       -DCMAKE_INSTALL_PREFIX="/cm/shared/apps/gromacs/openmpi/intel/64/5.1.4" \
       -DCMAKE_C_COMPILER=icc \
       -DCMAKE_CXX_COMPILER=icpc \
       -DMPI_C_COMPILER=mpicc \
       -DMPI_CXX_COMPILER=mpicpc \
       ..

When I then run 'make VERBOSE=1' I get the following error:

[  0%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/fft/fft_mkl.cpp.o
cd /home/BUILD/gromacs/gromacs-5.1.4/build/src/gromacs && /cm/shared/apps/intel/compilers_and_libraries_2016.1.150/linux/bin/intel64/icpc   -DHAVE_CONFIG_H -Dlibgromacs_EXPORTS -msse4.1    -w3 -wd177 -wd271 -wd304 -wd383 -wd424 -wd444 -wd522 -wd593 -wd869 -wd981 -wd1418 -wd1419 -wd1572 -wd1599 -wd2259 -wd2415 -wd2547 -wd2557 -wd3280 -wd3346 -wd11074 -wd11076 -wd1782 -wd2282  -O3 -DNDEBUG -ip -funroll-all-loops -alias-const -ansi-alias   -fPIC -I/home/BUILD/gromacs/gromacs-5.1.4/build/src/external/tng_io/include -I/home/BUILD/gromacs/gromacs-5.1.4/src/external/tng_io/include -I/home/BUILD/gromacs/gromacs-5.1.4/build/src -I/home/BUILD/gromacs/gromacs-5.1.4/src/external/thread_mpi/include -I/home/BUILD/gromacs/gromacs-5.1.4/src -I/cm/shared/apps/intel/compilers_and_libraries_2016.1.150/linux/mpi/intel64/include -I/cm/shared/apps/boost/1.61/include    -openmp -o CMakeFiles/libgromacs.dir/fft/fft_mkl.cpp.o -c /home/BUILD/gromacs/gromacs-5.1.4/src/gromacs/fft/fft_mkl.cpp
/home/BUILD/gromacs/gromacs-5.1.4/src/gromacs/fft/fft_mkl.cpp(41): catastrophic error: cannot open source file "mkl_dfti.h"
  #include <mkl_dfti.h>

It seems that the directory defined by MKL_INCLUDE_DIR is not being
passed to the compiler via a '-I' option.

What am I doing wrong?

Cheers,

Loris

-- 
Dr. Loris Bennett (Mr.)
ZEDAT, Freie Universität Berlin         Email loris.bennett at fu-berlin.de