[gmx-users] Minimize error

[Justin A. Lemkul]

> -------------------------------------------------------
> Program mdrun, VERSION 3.3.3
> Source code file: nsgrid.c, line: 226
>
> Range checking error:
> Explanation: During neighborsearching, we assign each particle to a grid
> based on its coordinates. If your system contains collisions or parameter
> errors that give particles very high velocities you might end up with some
> coordinates being +-Infinity or NaN (not-a-number). Obviously, we cannot
> put these on a grid, so this is usually where we detect those errors.
> Make sure your system is properly energy-minimized and that the potential
> energy seems reasonable before trying again.
>
> Variable ci has value -2147483648. It should have been within [ 0 .. 3240 ]
>
> -------------------------------------------------------
>
> Does anyone know how can I fix it???

Yes, check the list archives and this link:

http://wiki.gromacs.org/index.php/blowing_up

This error comes across the list almost weekly; you should be able to find a
solution in the archives.

-Justin

>
> Best Regard!
>
> Ana Carolina
>
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul at vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/

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