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

[Mark Abraham]

D. Ensign wrote:

>> 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...
> 
> I, for one, think that would be an excellent addition to the GMX code 
> (or possibly a *lot* of excellent additions). Maybe it could be #ifdef'd 
> so that you could run a safe-enabled version of mdrun -- this would help 
> a lot to those of us who screw with the code, or at least me.

An #ifdef'd version would be good for making mdrun_safe and mdrun, so 
long as you took appropriate care that any other suffix was treated well 
(mdrun_safe_mpi and mdrun_mpi). The catch with mdrun -safe is that now 
the runtime code does the checking for -safe and if one of those gets 
into a tight enough loop you'll see a performance hit.

Mark