Hi Istvan and Andy,
On 11/5/2010, at 3:39 a.m., istvan.kolossvary.hu wrote:
>>>>> As far as I can see, a new xmin step is done for
>>>>>
>>>>> case ( CALCENRG_NEWNBL, CALCGRAD_NEWNBL, CALCBOTH_NEWNBL )
>>>>>
>>>>> which is also when the minimization progress is printed. This is where
>>>>> you want to write the coordinates.
>>>>>
>>>>> All the best,
>>>>> Andy
>
> Andy is correct. The place to save intermediate xmin steps is where the new gradient is computed forcing a non-bonded update. Gradient evaluations using the old non-bonded list are called from within the line searching routine and it makes no sense to save those trial steps.
>
> It is also true that an xmin restart from a saved intermediate step would not be identical with an uninterrupted xmin search since preconditioning and other pieces of information will be lost, but this is not crucial, the restart would require a few more steps to converge, but that's all. I understand Ben's concern and it would be addressed by this simple "checkpointing".
Ok. I've updated my local copy of lmod.f accordingly. I'll also make a patch file, so that if there's demand we can supply a patch for Amber 11. Thanks for your help!
Cheers,
Ben
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Received on Wed May 12 2010 - 08:00:06 PDT
