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A..3.13.2 Parallel MOLPRO using the Global Arrays with MPI

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

mpich-bin

provides MPI-1 library

libmpich1.0-dev

provides MPI-1 library

openssh-server

provides ssh access to localhost

Set up password-less ssh by running the following commands and not entering a password when prompted::

ssh-keygen -t rsa
cat ~/.ssh/id_rsa.pub >> ~/.ssh/authorized_keys

This must be done for each user account which will be running MOLPRO.

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/mpich/lib \
     MPI_INCLUDE=/usr/lib/mpich/include 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