[gmx-developers] DD support in ASPC
Mark.Abraham at anu.edu.au
Tue Mar 6 11:34:48 CET 2012
On 6/03/2012 9:22 PM, Tomáš Trnka wrote:
> Dne Út 6. března 2012 11:08:08, Berk Hess napsal(a):
>> 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
It might be a bigger deal from the point of view of the desirability of
exact restarts. If the state is not saved in the checkpoint, then the
restart is inexact.
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