[gmx-developers] DD support in ASPC

[Tomáš Trnka]

Dne Út 6. března 2012 11:08:08, Berk Hess napsal(a):
> Hi,
> 
> Keeping track of history is tedious, both for domain decomposition and
> check pointing.
> 
> I assume the method should actually not be history dependent and this is
> only for efficiency?

Well, that depends on the point of view. The whole point of ASPC is to 
dramatically speed up SCF calculations by predicting the induced dipoles based 
on their history. So the ASPC method is history dependent in this sense.

Currently the predictor history is not saved anywhere on disk so the first 
several (1-3) integration steps are significantly slower and have worse energy 
conservation. Saving the history would get rid of this but IMHO it's no big 
deal.

Tomáš