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. 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