[gmx-developers] Coulomb LR energy totals on AMD???

[Anton Feenstra]

Erik Lindahl wrote:
[...]
> Hm.. I have a vague memory that David or I fixed something related to 
> that, but it was minor and definitely didn't affect forces. I could send 
> you a copy of newer AMD loops if you want, but the calling interface has 
> changed in two ways:
> 
> 1. All inner loops have exactly the same interface.
> 2. You have to provide a mutex and a counter.
> 
> It's no big deal, but I don't have the time to backport or support it 
> myself right now.

This also doesn't affect forces, witness the runtime of several ns,
which would be highly unlikely if these energies were correct!

I'd prefer upgrading to a newer version wholesale, anyway, instead
of involving myself in backporting and possible associated bugs ;-)


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
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