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

[Gunning, Don]

Paolo

Thank you for your reply.  

Let me provide a little background and then ask you a question, or 2.

Our group at Intel is concerned with helping software developers scale their code better on computer systems built with Intel processors.  One of the capabilities we offer to accomplish our objective is the Intel cluster tools and the Intel MPI library.

In your reply, you indicated that you use MPI and OpenMP.  

So now I get to my questions.

Primarily, have you linked with Intel MPI?  If not, could we request that you do so and let us know if you have any difficulties?  On the other hand, if our library offers advantage (say over clusters connected with Infiniband), we would like to hear about it.

Lastly, does quantum espresso use MPI with OpenMP together?  If so, can you summarize the advantage that the mixed mode parallelism means to your code/

 I look forward to hearing from you.

Regards

Don
-----Original Message-----
From: Paolo Giannozzi [mailto:giannozz at democritos.it] 
Sent: Sunday, August 15, 2010 3:54 AM
To: Gunning, Don
Cc: q-e-developers at qe-forge.org
Subject: Re: [Q-e-developers] distributed memory version of quantum espresso

On Jul 28, 2010, at 22:57 , Gunning, Don wrote:
> Do you provide a distributed memory version your software?
>
sure we do
> If so, do you use MPI?
>
MPI and, in some selected parts of the code, OpenMP as well.
Please refere to the User Guide for more info on parallelism.

Paolo
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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