[gmx-users] BGQ compilation with verlet kernels: #include file "kernel_impl.h" not found.

Christopher Neale chris.neale at mail.utoronto.ca
Wed Sep 18 02:07:13 CEST 2013

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 \
      -DGMX_X11=OFF \
      -DGMX_MPI=ON \

make -j 16
make install

More information about the gromacs.org_gmx-users mailing list