[gmx-users] gromacs build options

[Mark Abraham]

Hi,

On Sat, Oct 8, 2016 at 8:24 PM Mahmood Naderan <mahmood.nt at gmail.com> wrote:

> Sorry, but I got confused. I tried to follow the correct options to specify
>
> the location of libraries, bu failed...
>

Why did you change the setting that was working? FFTWF_LIBRARY wants a
library, not a path in which to search for a library. Why not do what the
install guide suggests and let GROMACS download and build FFTW for you?

mahmood at cluster:build$ cmake ..
>
> -DCMAKE_C_COMPILER=/share/apps/computer/openmpi-2.0.1/bin/mpicc
>
> -DCMAKE_CXX_COMPILER=/share/apps/computer/openmpi-2.0.1/bin/mpic++
>
>
> -DCMAKE_PREFIX_PATH=/share/apps/chemistry/gromacs-5.1:/share/apps/computer/fftw-3.3.5
>
> -DFFTWF_LIBRARY=/share/apps/computer/fftw-3.3.5/lib
>
> -DFFTWF_INCLUDE_DIR=/share/apps/computer/fftw-3.3.5/include
>
> -DBUILD_SHARED_LIBS=off -DGMX_BUILD_MDRUN_ONLY=on
>
> ...
>
> -- checking for module 'fftw3f'
>
> --   package 'fftw3f' not found
>
> -- pkg-config could not detect fftw3f, trying generic detection
>
> -- Looking for fftwf_plan_r2r_1d in /share/apps/computer/fftw-3.3.5/lib
>
> WARNING: Target "cmTryCompileExec1705831031" requests linking to directory
>
> "/share/apps/computer/fftw-3.3.5/lib".  Targets may link only to
>
> libraries.  CMake is dropping the item.
>
> -- Looking for fftwf_plan_r2r_1d in /share/apps/computer/fftw-3.3.5/lib -
>
> not found
>
> CMake Error at cmake/FindFFTW.cmake:100 (message):
>
>   Could not find fftwf_plan_r2r_1d in /share/apps/computer/fftw-3.3.5/lib,
>
>   take a look at the error message in
>
>   /share/apps/chemistry/gromacs-5.1/build/CMakeFiles/CMakeError.log



Look at this file, not some other randomly named file.



> to find
>
>   out what went wrong.  If you are using a static lib (.a) make sure you
>
> have
>
>   specified all dependencies of fftw3f in FFTWF_LIBRARY by hand (e.g.
>
>   -DFFTWF_LIBRARY='/path/to/libfftw3f.so;/path/to/libm.so') !
>
> Call Stack (most recent call first):
>
>   cmake/gmxManageFFTLibraries.cmake:78 (find_package)
>
>   CMakeLists.txt:666 (include)
>
>
>
>
>
> -- Configuring incomplete, errors occurred!
>
> See also
>
> "/share/apps/chemistry/gromacs-5.1/build/CMakeFiles/CMakeOutput.log".
>
> See also
>
> "/share/apps/chemistry/gromacs-5.1/build/CMakeFiles/CMakeError.log".
>
> You have changed variables that require your cache to be deleted.
>
> Configure will be re-run and you may have to reset some variables.
>
> The following variables have changed:
>
> CMAKE_CXX_COMPILER= /share/apps/computer/openmpi-2.0.1/bin/mpic++
>
>
>
> -- Generating done
>
> -- Build files have been written to:
> /share/apps/chemistry/gromacs-5.1/build
>
>
>
>
>
> mahmood at cluster:build$ ls /share/apps/computer/fftw-3.3.5/lib
>
> libfftw3.a  libfftw3.la  libfftw3_mpi.a  libfftw3_mpi.la  pkgconfig
>
>
> Unfortunately, there are no CMakeOutput.log and CMakeError.log in that
>
> folder!
>

Good! cmake didn't tell you to look there.

Can you please explain what is going wrong? Why it is saying that
>
> CMAKE_CXX_COMPILER has been changed?
>

If you tell cmake the compiler again, it's not always sure whether you mean
the same as you did last time.

Mark


>
>
>
>
> Regards,
>
> Mahmood
>
> --
>
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