[gmx-users] Range checking error

[David van der Spoel]

Gaurav Chopra wrote:
> Hi
> 
> I am doing a steepest descent for the initial mdrun for a peptide and it 
> gives me the following error. Please advice.
> 
> Thanks
> Gaurav
> -------------------------------------------------------
> Program mdrun, VERSION 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.
Please follow the advice in the above two sentences. Check your structure.

> 
> Variable ci has value -2147483648. It should have been within [ 0 .. 2000 ]
> Please report this to the mailing list (gmx-users at gromacs.org)
> -------------------------------------------------------
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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