On Thu, Feb 28, 2013 at 11:51 AM, Elise Duboué-Dijon <
elise.duboue-dijon.ens.fr> wrote:
> Dear Jason,
>
> Thank you very much for answering so quickly.
>
> We should have mentioned that the problem only appears when we run EVB
> simulations. A run with a single EVB state works fine on multiple cores.
>
> We have exactly 69 atom types in the first VB state, and 4 more types in
> the
> second VB state, so a total of 73 atom types.
>
Oh. Well the segfault could be from the EVB code as easily as from the
arrays you mentioned. I recall having trouble with the EVB tests in terms
of segfaults and the like, so I wouldn't be surprised if the issue is in
that code... I never use EVB myself, so my only memory comes from running
the test suite on a multitude of systems. Ergo, I have no more details
than "I think I saw something once. maybe." :)
We did not try to run PMEMD because our understanding was that EVB is not
> implemented.
>
This is correct.
All the best,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Feb 28 2013 - 09:30:02 PST
