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A..3.11.2 Parallel MOLPRO using the Global Arrays with MPI2

The following additional packages should be installed via apt-get:

mpich2

provides MPI-2 library files

mpich2-devel

provides MPI-2 include files

Set up mpd by running:

mpd

and following the on screen instructions.

The latest stable version of the Global Arrays toolkit should be downloaded. Build and test the Global Arrays toolkit with:

make TARGET=LINUX FC=gfortran CC=gcc USE_MPI=1 \
     MPI_LIB=/usr/lib/mpich2/lib \
     MPI_INCLUDE=/usr/include/mpich2-i386 LIBMPI=-lmpich
mpirun ./global/testing/test.x

Then configure and build MOLPRO with:

./configure -batch -gcc -gfortran \
            -mpp -mppbase /path/to/directory/ga-4-3-3
make