[gmx-users] problem compiling template

[Andrian Saputra]

Use
-dfftw_library=/path/to/libfftw3.so
-dfftw_include_dir=path/to/includedirectory
Pada tanggal 12 Jun 2016 21.55, "Teemu Murtola" <teemu.murtola at gmail.com>
menulis:

> Hi,
>
> On Fri, Jun 10, 2016 at 8:51 PM Michael Brunsteiner <
> michael.brunsteiner at tugraz.at> wrote:
>
> > I just installed a pristine gromacs 5.1.2, on my lubuntu 64bit vanilla
> > desktop, as in:
> >
> > prompt> cmake .. -DGMX_GPU=ON
> > -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-5.1.2-bin
> -DGMX_BUILD_OWN_FFTW=ON
> > prompt> make -j 6
> > prompt> make install
> >
> > this worked ... then if I go to the resulting
> > /usr/local/gromacs-5.1.2-bin/share/gromacs/template
> > and say (as recommended in the README file there)
> >
> > prompt> . /usr/local/gromacs-5.1.2-bin/bin/GMXRC.bash
> > prompt> cmake .
> >
> > I get:
> >
> > prompt> make
> > Linking CXX executable template
> > /usr/bin/ld: cannot find -lgmxfftw
> > collect2: error: ld returned 1 exit status
> > make[2]: *** [template] Error 1
> > make[1]: *** [CMakeFiles/template.dir/all] Error 2
> > make: *** [all] Error 2
> >
>
> Yes, this is a documented limitation at <
>
> http://manual.gromacs.org/documentation/5.1.2/doxygen/html-user/page_usinglibrary.xhtml
> >.
> You can either use the Makefile.pkg installed with the template (if you
> have pkg-config), or you can build Gromacs with GMX_BUILD_OWN_FFTW=OFF.
>
> if I do the same not in the installation but in the distribution
> > directory then I get:
> >
> > prompt> make
> > [100%] Building CXX object CMakeFiles/template.dir/template.o
> > /usr/local/software/gromacs-5.1.2/share/template/template.cpp:38:40:
> > fatal error: gromacs/trajectoryanalysis.h: No such file or directory
> >   #include <gromacs/trajectoryanalysis.h>
> >                                          ^
> > compilation terminated.
> >
>
> Most likely, you should install a separate gromacs-dev package or similar
> from your distribution, since the headers might be packaged in such.
> Ideally, the template should also get installed from the development
> package, since it is not really useful without.
>
> Best regards,
> Teemu
> --
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