in addition to what Dave suggested, you might take a look at the system
you're simulating. Do you have any nonstandard parameter libraries?
On Fri, Nov 5, 2021 at 9:42 AM David A Case <david.case.rutgers.edu> wrote:
> On Wed, Nov 03, 2021, mish wrote:
>
> >What I wonder most is why MD keeps running despite having NAN in energy
> >terms and coordinates.
>
> The GPU code is written to be highly efficient, and doesn't waste time
> checking for very rare numerical errors. So one needs to be careful.
>
> The most likely cause of your error lies in having two few non-bonded cells
> in the unit cell. It's worth trying a smaller cutoff, and/or a bigger unit
> cell. I'm not an expert here, but recall some discussions with Dave
> Cerutti
> about such a problem. (You have a cutoff of 10, and don't ever report what
> your unit cell size is (it's reported in the output file). If the ratio
> gets to be less than 3 or 4, problems may arise.
>
> ....dac
>
>
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Received on Fri Nov 05 2021 - 07:00:04 PDT
