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

[Mark Abraham]

Hi,

Specifying MKL variables hasn't been necessary since its version 11
introduced -qmkl, but I don't know why your build isn't working. Different
shell when you configured, perhaps? Run Intel's compilervars.sh script as
you are doing, and let GMX_FFT_LIBRARY=mkl do the job.

Mark

On Thu, Jan 26, 2017 at 11:15 AM Loris Bennett <loris.bennett at fu-berlin.de>
wrote:

> 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
> --
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