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

[Mark Abraham]

Erik Lindahl wrote:

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

Ah yes, that would explain why you didn't say what I did :-) Thus almost 
certainly there's a compiler library issue somewhere else in the whole 
shebang.

> 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.

Of course.

> 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...

...and can we force new users to use it on pain of torture? Please? :-)

Mark