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 at > http://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.
