[gmx-developers] May be bug in 64-bit !

[Erik Lindahl]

Hi,

On May 30, 2007, at 3:51 PM, Mark Abraham wrote:

>
>>  2.         The second problem is due to invalid range value (ci)  
>> in file: nsgrid.c (Line: 225 & Line: 277)
>
> This error comes up all the time on all OS when people haven't  
> followed a sufficiently gentle minimization and equilibration regime.

Right, but this is something different since it occurs with the demo  
files that are known to work.

For reference, the errors actually never occur is nsgrid.c. However,  
when your coordinates become invalid (usually NaN) for some reason  
like horribly bad structure, compiler bug, file IO error, etc., the  
first place we notice is when we try to put them on the grid to do  
neighborsearching.

We've considered adding more checks, but since those would degrade  
performance slightly we'd have to implement some "-safe" flag or  
similar that you only use when you expect an error...

Cheers,

Erik