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.
