[Q-e-developers] distributed memory version of quantum espresso

[Paolo Giannozzi]

On Aug 17, 2010, at 17:52 , Gunning, Don wrote:

> Primarily, have you linked with Intel MPI?

maybe somebody has. I have posted an inquiry in the
users mailing list (pw_forum at pwscf.org).

> Lastly, does quantum espresso use MPI with OpenMP together?

together, but also alone

> If so, can you summarize the advantage that the mixed mode
> parallelism means to your code/

this is not easy to summarize. Basically, parallelization with MPI
is limitated by both algorithmic limitations (strongly dependent
on the kind of calculations to be performed) and by MPI overhead
and memory bandwidth limitations. Some info here:
   http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_para.pdf
P.
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222