manual   quickstart   instguide   update   basis
  Contents   Index  

A..3.12.2 Parallel MOLPRO using the Global Arrays with MPI

The following additional packages should be installed via YaST:

mpich

provides MPI-1 library

mpich-devel

provides MPI-1 library

The latest stable version of the Global Arrays toolkit should be downloaded. Build and test the Global Arrays toolkit for 64-bit machines with:

make TARGET=LINUX64 FC=gfortran CC=gcc USE_MPI=1 \
     MPI_LIB=/opt/mpich/ch-p4/lib64 \
     MPI_INCLUDE=/opt/mpich/ch-p4/include LIBMPI=-lmpich
/opt/mpich/ch-p4/bin/mpirun ./global/testing/test.x

or on 32-bit machines with:

make TARGET=LINUX FC=gfortran CC=gcc USE_MPI=1 \
     MPI_LIB=/opt/mpich/ch-p4/lib \
     MPI_INCLUDE=/opt/mpich/ch-p4/include LIBMPI=-lmpich
/opt/mpich/ch-p4/bin/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