Hi Christoph,
Thanks for your reply. Below my answers/comments
> > In the gromacs installation(in
> /mpcdf/soft/SLE_12/packages/skylake/gromacs/gcc_8-8.4.0-impi_2019.7-2019.7.217/2019.4/share/cmake/gromacs/libgromacs_static.cmake)
>
> I found the libfftw3 that was used (I assume is the one in the following
> line)
> > INTERFACE_LINK_LIBRARIES
> "\$<LINK_ONLY:>;\$<LINK_ONLY:rt>;/mpcdf/soft/SLE_12/packages/skylake/fftw/gcc_8-8.4.0-impi_2019.7-2019.7.217/3.3.7/lib/libfftw3f.a;\$<LINK_ONLY:-lpthread>;m;\$<LINK_ONLY:lmfit>"
>
>
>
> The library is called libfftw3f.a, mind the f as the end, f stands for
> single precision, while libfftw3.a (no f) is for double precision.
> So you will need to do something like:
> -DGROMACS_LIBRARY="/mpcdf/soft/SLE_12/packages/skylake/gromacs/gcc_8-8.4.0-impi_2019.7-2019.7.217/2019.4/lib64/libgromacs.a;/mpcdf/soft/SLE_12/packages/skylake/fftw/gcc_8-8.4.0-impi_2019.7-2019.7.217/3.3.7/lib/libfftw3f.a"
>
>
> and you try to leave -DFFTW3 alone for now as the detecting work
> previously.
>
I did not see the f. However it did not past the configuration step. It
seems it is looking for gmx_is_double_precision. That is the line on the
screen output, related to the error.
Looking for c++ gmx_is_double_precision in
/mpcdf/soft/SLE_12/packages/skylake/gromacs/gcc_8-8.4.0-impi_2019.7-2019.7.217/2019.4/lib64/libgromacs.a;/mpcdf/soft/SLE_12/packages/skylake/fftw/gcc_8-8.4.0-impi_2019.7-2019.7.217/3.3.7/lib/libfftw3f.a
- not found
I tried then for VOTCA to build its own gromacs
> Are you planning to use gromacs for the cg runs or lammps? Otherwise
> you could also build without gromacs (-DWITH_GMX=OFF
> -DCMAKE_DISABLE_FIND_PACKAGE_GROMACS=ON
>
> I use gromacs, but it is useful to know it could be disable for lammps
> cmake -Bbuilddir -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++
> -DBUILD_SHARED_LIBS=OFF -DBUILD_CSGAPPS=ON -DBUILD_XTP=OFF
> -DBUILD_OWN_GROMACS=ON -DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON
> -DCMAKE_INSTALL_PREFIX=${prefix} ../votca
> >
> > and
> > cmake --build builddir gives me an error: (attached the output with
> --verbose)
> >
> > Scanning dependencies of target csg_gmxtopol
> > [ 67%] Building CXX object
> csg/src/tools/CMakeFiles/csg_gmxtopol.dir/csg_gmxtopol.cc.o
> > gmake[2]: *** No rule to make target
> 'gromacs/install/lib64/libgromacs.so', needed by
> 'csg/src/tools/csg_gmxtopol'. Stop.
> > CMakeFiles/Makefile2:675: recipe for target
> 'csg/src/tools/CMakeFiles/csg_gmxtopol.dir/all' failed
> > gmake[1]: *** [csg/src/tools/CMakeFiles/csg_gmxtopol.dir/all] Error 2
> > Makefile:129: recipe for target 'all' failed
> > gmake: *** [all] Error 2
> Looking at the log, somehow Gromacs didn't get build, try to start
> from a fresh checkout and try to run "cmake --build builddir --verbose
> --target=Gromacs_build" first.
>
>
if I used cmake --build builddir --verbose --target=Gromacs_build
I get
Unknown argument --target=Gromacs_build
However, using only cmake --build builddir
It seems in fact the target exits
cmake --build builddir
Scanning dependencies of target Gromacs_build
[ 1%] Creating directories for 'Gromacs_build'
[ 1%] Performing download step (download, verify and extract) for
'Gromacs_build'
-- Downloading...
dst='/u/forero/src/votca/builddir/gromacs/src/gromacs-2019.6.tar.gz'
Looking at the screen output it installed gromacs, the error appears
because it is looking for libgromacs.so and because I used
-DBUILD_SHARED_LIBS=OFF so there was only libgromacs.a. I finally used
cmake -Bbuilddir -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++
-DBUILD_CSGAPPS=ON -DBUILD_XTP=OFF -DBUILD_OWN_GROMACS=ON
-DCMAKE_DISABLE_FIND_PACKAGE_MKL=ON -DCMAKE_INSTALL_PREFIX=${prefix}
../votca
and finally it was successfully installed :). Is there a way to choose the
gromacs version to be installed? I am running all my atomistic simulations
in version 2019.4. I believe this can be changed in the settings.xml file
Cheers,
Nancy
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