Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly

Alex Granovsky
gran@classic.chem.msu.su

>And what about
>                        MCSCF
>SCF gradient             cdp
>MP2 energy               cdm

>Firefly wrote:
>"THE BIN SORT TRANSFORMATION DOES NOT RUN IN PARALLEL"
>And both SCF gradient and MP2 MCSCF energy
>run only with one processor/
>What can i do with it?

Firefly has lots of two electron integral transformation
algorithms programmed. The bin-sort is the very old one
and certainly not the best. Indeed, it does not run in
parallel, however, almost all others do. Why did you select
this particular integral transformation code? Could you
please attach sample input file - I'm 100% sure it can be
improved to perfectly run in parallel.

>What is the differnce between  m - multithreaded p - parallel?

Parallel means that you have several separate instances of
Firefly working together on the common task using MPI and P2P.

Multithreaded means that parallelism is achieved (on shared
memory systems) by a different way, more precisely Firefly
uses several compute threads to speed up computations.

Regards,
Alex Granovsky