Hello again. I am trying to install Votca on other 2 machines (i am now the installer of the lab) and have a similar problem as above. I do have pkg-config, I have added pkg-config path, I have the right version (4.5.4) of gromacs installed, I have tried specifying the path to the gmx include and library by hand, as advised above, but nothing seem to work, I get an error of similar type as above (but different):
Working on csg Source dir (csg) is already there - skipping checkout cmake -DCMAKE_INSTALL_PREFIX=/usr/local/votca -DWITH_SQLITE3=NO - DCMAKE_INSTALL_RPATH_USE_LINK_PATH=ON . -- checking for module 'libgmx' -- package 'libgmx' not found -- Could NOT find GROMACS (missing: GROMACS_LIBRARY GROMACS_INCLUDE_DIR) CMake Error at src/libcsg/CMakeLists.txt:25 (message): gromacs not found, make sure you have installed at least the gromacs-4.0.7 and it's dev package. If the gromacs module was not found above, make sure you have sourced GMXRC or set PKG_CONFIG_PATH yourself. If you have a double precision version of gromacs enable to build against it with -DGMX_DOUBLE=ON. If you have gromacs-5.0 installed enable to build against it with -DWITH_GMX_DEVEL=ON. Gromacs support can be disable it with -DWITH_GMX=OFF. There must be a wise trick, that I don't know. Thank you for help, Valentina On Aug 5, 8:08 pm, Valentina <[email protected]> wrote: > Awesome! Thank you very much, editing PKG_CONFIG_PATH did the trick! > V > > On Aug 5, 7:20 pm, Christoph Junghans <[email protected]> wrote: > > > Hi Valentina, > > > You can have a look at CMakeFiles/CMakeError.log. > > > I have some ideas what could be the problem: > > 1.) Do you have pkg-config installed? > > 2.) On some distributions /usr/local/gromacs/lib/pkgconfig is not > > included in the search path of pkg-config, you can add it by > > export PKG_CONFIG_PATH=/usr/local/gromacs/lib/pkgconfig > > 3.) Specify GMX_LIBRARY and GMX_INCLUDE_DIR by hand by adding > > -DGMX_LIBRARY=/usr/local/gromacs/lib/libgmx.so > > -DGMX_INCLUDE_DIR=/usr/local/include > > to the build.sh commandline. > > > Cheers, > > > Christoph > > > 2011/8/5 Valentina <[email protected]>: > > > > Hi there, > > > > I have reinstalled gromacs 4.5.4 with shared libraries, single > > > precision. I have now the following libraries. > > > > ls /usr/gromacs/lib > > > /usr/local/gromacs/lib/libgmx.a > > > /usr/local/gromacs/lib/libgmx.la > > > /usr/local/gromacs/lib/libgmx.so > > > /usr/local/gromacs/lib/libgmx.so.6 > > > /usr/local/gromacs/lib/libgmx.so.6.0.0 > > > /usr/local/gromacs/lib/libgmx_d.a > > > /usr/local/gromacs/lib/libgmx_d.la > > > /usr/local/gromacs/lib/libgmxana.a > > > /usr/local/gromacs/lib/libgmxana.la > > > /usr/local/gromacs/lib/libgmxana.so > > > /usr/local/gromacs/lib/libgmxana.so.6 > > > /usr/local/gromacs/lib/libgmxana.so.6.0.0 > > > /usr/local/gromacs/lib/libgmxana_d.a > > > /usr/local/gromacs/lib/libgmxana_d.la > > > /usr/local/gromacs/lib/libgmxpreprocess.a > > > /usr/local/gromacs/lib/libgmxpreprocess.la > > > /usr/local/gromacs/lib/libgmxpreprocess.so > > > /usr/local/gromacs/lib/libgmxpreprocess.so.6 > > > /usr/local/gromacs/lib/libgmxpreprocess.so.6.0.0 > > > /usr/local/gromacs/lib/libgmxpreprocess_d.a > > > /usr/local/gromacs/lib/libgmxpreprocess_d.la > > > > LD_LIBRARY_PATH includes the correct path: > > > > echo $LD_LIBRARY_PATH > > > /usr/local/votca/lib:/usr/local/gromacs/lib > > > > Unfortunately, upon compiling votca, I still get the same error: > > > > -- checking for module 'libgmx' > > > -- package 'libgmx' not found > > > -- Could NOT find GMX (missing: GMX_LIBRARY GMX_INCLUDE_DIR) > > > CMake Error at src/libcsg/CMakeLists.txt:44 (message): > > > gromacs-4.5 (single or double) not found, make sure you have also > > > installed > > > the gromacs-4.5 and it's dev package or disable it with - > > > DWITH_GMX=OFF. If > > > you have gromacs-5.0 installed enable to build against it with > > > -DWITH_GMX_DEVEL=ON > > > > -- Configuring incomplete, errors occurred! > > > > Could you advise me how I can solve this? > > > > Many thanks, > > > V > > > > On Aug 4, 6:12 pm, Valentina Erastova <[email protected]> > > > wrote: > > >> Hello, > > > >> I am trying to compile with gromacs, but not being successful, getting > > >> this error: > > >> -- Could NOT find GMX (missing: GMX_LIBRARY GMX_INCLUDE_DIR) > > >> CMake Error at src/libcsg/CMakeLists.txt:44 (message): > > >> gromacs-4.5 (single or double) not found, make sure you have also > > >> installed > > >> the gromacs-5.0 and it's dev package or disable it with - > > >> DWITH_GMX=OFF. If > > >> you have gromacs-5.0 installed enable to build against it with > > >> -DWITH_GMX_DEVEL=ON > > > >> I have gromacs 4.5.3 installed on my computer, > > > >> my library path seems to be ok: > > >> echo $LD_LIBRARY_PATH > > >> /usr/local/votca/lib:/usr/local/gromacs/lib:/usr/lib > > > >> I can locate gmx libraries there > > >> locate libgmx_d > > >> /usr/lib/libgmx_d.so.4 > > >> /usr/lib/libgmx_d.so.4.0.0 > > >> /usr/local/gromacs/lib/libgmx_d.a > > >> /usr/local/gromacs/lib/libgmx_d.la > > >> /usr/local/gromacs/lib/pkgconfig/libgmx_d.pc > > > >> also in build.sh if I echo the LD_LIBRARY_PATH it is correct. > > > >> Does anyone have a solution? > > > >> Many thanks, > > >> V > > > >> On Aug 4, 3:03 pm, Christoph Junghans <[email protected]> wrote: > > > >> > Hi Valentina, > > > >> > it seems like you have compiled VOTCA without gromacs support. > > >> > Please check that again. tpr and xtc files need gromacs support. > > > >> > Cheers, > > > >> > Christoph > > > >> > 2011/8/4 Valentina Erastova <[email protected]>: > > > >> > > Dear VOTCA Developers, > > >> > > I am trying to use VOTCA for GC my system and I have a problem with > > >> > > running csg_boltzmann. As described in the manual I am providing > > >> > > gromacs > > >> > > topology, but it seems to to be a supported topology. > > >> > > Here is an example, when I try running the tutorial: > > >> > > My existing files in the directory (created by running run.sh) > > >> > > -rw-r--r-- 1 d47fvj users 3713 2011-05-02 15:35 topol.top > > >> > > -rw-r--r-- 1 d47fvj users 739 2011-05-02 15:35 settings.xml > > >> > > -rwxr-xr-x 1 d47fvj users 69 2011-05-02 15:35 run.sh > > >> > > -rwxr-xr-x 1 d47fvj users 318 2011-05-02 15:35 run_fmatch.sh > > >> > > -rwxr-xr-x 1 d47fvj users 219 2011-05-02 15:35 run_boltzmann.sh > > >> > > -rw-r--r-- 1 d47fvj users 1171 2011-05-02 15:35 propane.xml > > >> > > -rw-r--r-- 1 d47fvj users 575 2011-05-02 15:35 conf.gro > > >> > > -rw-r--r-- 1 d47fvj users 157 2011-05-02 15:35 boltzmann_cmds > > >> > > -rw-r--r-- 1 d47fvj users 10310 2011-08-04 13:04 mdout.mdp > > >> > > -rw-r--r-- 1 d47fvj users 18836 2011-08-04 13:04 topol.tpr > > >> > > -rw-r--r-- 1 d47fvj users 192384 2011-08-04 13:05 traj.trr > > >> > > -rw-r--r-- 1 d47fvj users 4348 2011-08-04 13:05 state.cpt > > >> > > -rw-r--r-- 1 d47fvj users 12897 2011-08-04 13:05 md.log > > >> > > -rw-r--r-- 1 d47fvj users 1308 2011-08-04 13:05 ener.edr > > >> > > -rw-r--r-- 1 d47fvj users 804 2011-08-04 13:05 confout.gro > > >> > > -rw-r--r-- 1 d47fvj users 9864 2011-08-04 13:06 grompp.mdp > > >> > > Followed by ./run_boltzmann.sh > > >> > > an error occurred: > > >> > > input format not supported: topol.tpr > > >> > > I also have tried with topol.top but same error. > > >> > > Could you advise me how can I solve this problem? > > >> > > Many thanks, > > > >> > > __________________________ > > >> > > Valentina Erastova > > >> > > PhD Research Postgraduate > > >> > > Computational Chemistry Group > > >> > > Department of Chemistry > > >> > > Durham University > > >> > > Sciences Editor, > > >> > > Kaleidoscope > > >> > > STEM Ambassador > > >> > > Associate Member of RSC > > >> > > +44 786 131 6686 > > >> > > +7 926 587 6662 > > > >> > -- > > >> > Dr. Christoph Junghans > > >> > Votca Core Developer > > > >> > Web:http://www.votca.org > > > > -- > > > You received this message because you are subscribed to the Google Groups > > > "votca" group. > > > To post to this group, send email to [email protected]. > > > To unsubscribe from this group, send email to > > > [email protected]. > > > For more options, visit this group > > > athttp://groups.google.com/group/votca?hl=en. > > > -- > > Dr. Christoph Junghans > > Votca Core Developer > > > Web:http://www.votca.org > > -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
