Some parts of MOLPRO are able to exploit parallelism on computers such as the Cray T3E and IBM SP; in principle, workstation clusters and shared memory machines are also supported, although no tuning has been done, and performance is likely to be very poor. Use of this feature requires the mpp module (not currently generally distributed). Some additional considerations are needed at configuration time:
MAX_ARRAYS
in
g/global/src/config.h
) before building GA.
The -L option for configure should specify the
directory to search for the GA and associated libraries.
-mpp
should be given to configure
to force correct
building; configure
may also prompt for this information where
necessary.
shmem.fh
should be copied from
its standard system location (e.g.,
/opt/ctl/craylibs/craylibs/include/mpp/shmem.fh
) to the directory
src/common
.
P.J. Knowles and H.-J. Werner