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
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