Hey Christoph thanks for the explanation. As I am not much familiar with cmake, I wonder if I were to use mpic++ instead of g++ how should I specify that? Make any changes to Cmake files?
thanks sikandar On Sat, Nov 26, 2011 at 4:44 PM, Christoph Junghans <[email protected]>wrote: > 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. > > -- 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.
