On Sat, Apr 28, 2018, Baker, Joseph wrote:
>
> (3) ERROR: max pairlist cutoff must be less than unit cell max sphere
> radius!
How big is your simulation box? We recently discovered that pmemd.cuda
can crash with large forces when run on small systems (with a dimension
less than roughly 30 Ang -- sorry, I don't have exact details
available.)
> I should also add that at our site we have spot-checked one of the failing
> windows by continuing it on the CPU instead of the GPU for the 2nd 50 ns,
> and that works fine as well. So it appears that problems arise in only some
> windows and only when trying to run the second 50 ns of these simulations
> on a GPU device.
Above would be consistent with my speculation. Try running a short
simulation using the Amber18 code. That will tell you if your system is
susceptible to this particular problem, by exiting with an informative
error message.
...regards...dac
cc-ing to Dave Cerutti: independent of this particular users' problem,
we need to the get the small system check back-ported to Amber16.
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Received on Sun Apr 29 2018 - 14:30:02 PDT
