Which bug fixes have you applied? Keep in mind that there have been 12 to
date, one of them fixing an issue with pmemd.cuda and cut != 8.
Good luck!
Jason
On Wed, Jan 26, 2011 at 9:04 AM, case <case.biomaps.rutgers.edu> wrote:
> On Wed, Jan 26, 2011, Marek Maly wrote:
> >
> > I recently also obtained NaN problem in one of my simulation using
> > pmemd.cuda on GTX 470:
> > see - relevant data below. Unfortunately it is unreproducable as I am
> > using ig=-1.
>
> You *can* re-run things in this circumstance: pmemd will print out the
> value
> of the random seed that was actually used, and you can put that back into
> your input file. This can be helpful to see if the problem is the same
> every
> time.
>
> ....dac
>
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--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed Jan 26 2011 - 06:30:11 PST
