On Fri, Jun 17, 2016, Miroslav Krepl wrote:
>
> I have been testing the new GPU based NMR restraints simulations (Kudos
> for that, btw!) and I encountered a rather strange error in my output
> files.
>
> NMR restraints: Bond =********* Angle = 0.000 Torsion =
> 0.000
>
> It seems that the asterisks in the output are really not connected to
> anything and so I am not sure whether to be concerned.
I would certainly be concerned with such behavior. Have you set ntpr=1, to
see if the result is really unconnected to earlier or later configurations?
(In your sample input, you had ntpr=1000, which won't give you details like
this.)
If you can get the simulation to stop at a point with a bad restraint energy,
(which should be possible, since GPU calculations are deterministic and
repeatable if you manually set the ig value to the same value), you can use
the LISTOUT=POUT option to examine the individual restraints at one of these
points.
...good luck...dac
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Received on Tue Jun 21 2016 - 06:00:02 PDT
