On Tue, Jun 26, 2012, Fabrício Bracht wrote:
> Hi. I have the results from a cpu run of pmemd.MPI.
> Now, instead of having NaN values, the calculation simply ends and an
> error comes out on screen:
>
> vlimit exceeded for step 205720; vmax = 23.5422
> vlimit exceeded for step 218664; vmax = 34.2895
> Isn't it strange that the two steps are so far apart? Also, the
> calculation died between 218000 and 219000 (since I am saving every
> 1000 steps and the mdout information was last written for step number
> 218000).
This is odd. The vlimit statements are not errors. I suspect that the real
error messages are happening on one of the non-master processors, and are
somehow getting lost.
Start at step 218000 (or whatever restart file you have that is closest to
that) and run a single-cpu calculation. That may help pin down the problem.
But it can be genuinely hard to track down a problem like this; you might want
to post your mdin file, in case you have setting that set off alarm bells.
....dac
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Received on Tue Jun 26 2012 - 18:30:02 PDT
