Thanks for the follow up. The take-home lesson is that building for BlueGene/Q is unlike building for the usual homogenous x86 cluster. You still need an MPI and non-MPI build, but the latter should be targeted at the front end (Linux on PowerPC, usually), unless/until GROMACS tools acquire MPI functionality useful on a BlueGene/Q scale.
Mark On Wed, Sep 18, 2013 at 2:07 AM, Christopher Neale <chris.ne...@mail.utoronto.ca> wrote: > Indeed, it works just fine when I compile with mpi. I never thought to check > that. My usual procedure is > to compile the whole package without mpi and then to compile mdrun with mpi. > Thanks for the help Mark. > > Here is the compilation script that worked for me. > > module purge > module load vacpp/12.1 xlf/14.1 mpich2/xl > module load cmake/2.8.8 > module load fftw/3.3.2 > > export FFTW_LOCATION=/scinet/bgq/Libraries/fftw-3.3.2 > > cmake ../source/ \ > -DCMAKE_TOOLCHAIN_FILE=BlueGeneQ-static-XL-C \ > -DCMAKE_PREFIX_PATH=$FFTW_LOCATION \ > -DCMAKE_INSTALL_PREFIX=$(pwd) \ > -DGMX_X11=OFF \ > -DGMX_MPI=ON \ > -DGMX_PREFER_STATIC_LIBS=ON > > make -j 16 > make install > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > * Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
