[gmx-developers] DD support in ASPC

[Mark Abraham]

On 6/03/2012 9:22 PM, Tomáš Trnka wrote:
> 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.

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.

Mark