Am 26. November 2011 14:26 schrieb Sikandar Mashayak <[email protected]>: > I am trying to install Votca with mpi enabled gromacs. And it is not able to > link to > gromacs since library file name of gromacs is libgmx_mpi. > So, could anyone please suggest how to link to _mpi libraries of gromacs? Short answer: don't do it, just compile gromacs twice (with and without mpi). Long answer: You could specify -DGROMACS_LIBRARIES=/path/to/libgmx_mpi.so, but as libgmx_mpi.so contains calls to libmpi.so, you will need to add libmpi.so to GROMACS_DEP_LIBRARIES and have to use mpic++ instead of g++ as compiler, but as VOTCA make no use of mpi anyway, just link against libgmx.so (without mpi).
Btw, in gromacs only mdrun make use of mpi, all other program run in serial and if you only run of shared memory systems mdrun with threads is the better option. Cheers, Christoph > > thank you, > sikandar > > -- > 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. > -- Christoph Junghans Web: http://www.compphys.de -- 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.
