I understand your point, but when we run a system with less than 69 atom
types in EVB (with 2 VB states), it works totally fine, even on 8
processors. That is why we thought it had to be an issue with having more
than 60 atom types.
Thanks,
Elise Duboué-Dijon
> 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 - 09:30:04 PST
