Dear David
This happened in the equilibrium phase of the system.
After a lot of hardship (it only started every time I made the mistake),
I managed to finish without showing the error, but in the Production phase
the error was repeated again. I
'm running a protein binding complex, a 100ns simulation, every 10ns.
The error is happening after the 10th.
Em qua., 24 de mar. de 2021 às 08:35, David A Case <david.case.rutgers.edu>
escreveu:
> On Wed, Mar 24, 2021, Renato Araujo wrote:
>
> >Dear amber users I'm trying to simulate a molecular dynamics with
> >pmemd.cuda and I'm getting the following error:
> >cudaMemcpy GpuBuffer :: Download failed an illegal memory access was
> >encountered.
>
> As you may have guessed, this error doesn't offer any information about
> what
> went wrong. We would need to know a lot more about what is going on to be
> of any help.
>
> Visualize your trajectory, and look for close contacts between the ligand
> and the protein. Use the "checkstructure" action in cpptraj on a snapshot
> shortly before the crash to see if anything pops up. You could look for
> differences between the simulation that worked and the one that didn't.
>
> Beyond that, one would need more information to help with debugging. Is
> this happening in the middle of a long simulation, or right at the
> beginning?
>
> ....dac
>
>
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--
Prof Dr Renato Costa
Instituto Federal do Pará - IFPA
Grupo de Modelagem Molecular - UFPA
Tel.+55 91 985484622
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Received on Wed Mar 24 2021 - 05:30:03 PDT
