[CP2K:57] Re: New OT Algorithms

Nichols A. Romero naro... at gmail.com
Wed May 9 19:27:46 UTC 2007


Valery,

I tested the algorithm on a medium-size system and it seemed to do very well
until it got to SCF 8.
Any idea what my be going on. I attach an input and output file.


On 5/8/07, vweber <valer... at hotmail.com> wrote:
>
>
> Hi Nichols
>
> The new OT is basically a mapping of the orthogonality constrained
> energy functional to an unconstrained one.
> The orthogonality is enforced via a refinement polynomial.
> The minimization gets faster and faster while the wavefunction
> converges.
> It is, in the best case (e.g. during MD), about 2.5 faster than the
> standard OT (for what it replaces!).
> It converges the SCF like the standard OT or slightly faster
> especially if you dont update the preconditionner.
> As said Juerg, you really see the difference for large systems. For
> example a box of 512 waters will run (total time per SCF) 20% faster
> and
> 35% for 4096 waters. The speedup is much higher if no preconditionner
> is used.
> I would appreciate any feedback.
>
> Valery
>
>
>
>
>
> On May 7, 11:19 pm, "Nichols A. Romero" <naro... at gmail.com> wrote:
> > Hi,
> >
> > It would be nice if someone could comment on the advantages of the new
> OT
> > algorithm.
> >
> > Thanks,
> >
> > --
> > Nichols A. Romero, Ph.D.
> > 1613 Denise Dr. Apt. D
> > Forest Hill, MD 21050
> > 443-567-8328 (C)
> > 410-306-0709 (O)
>
>
> >
>


-- 
Nichols A. Romero, Ph.D.
1613 Denise Dr. Apt. D
Forest Hill, MD 21050
443-567-8328 (C)
410-306-0709 (O)
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20070509/6fbb126f/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cubicGauche.inp.300
Type: application/octet-stream
Size: 12625 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20070509/6fbb126f/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cubicGauche.out
Type: application/octet-stream
Size: 64230 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20070509/6fbb126f/attachment-0001.obj>


More information about the CP2K-user mailing list