CI BAND calculation

Nikita vakul... at gmail.com
Fri Sep 16 11:57:56 CEST 2011


Thanks for your reply!
I used 120 procs.
Best regards,
Nikita

On Sep 16, 10:06 am, Teodoro Laino <teodor... at gmail.com> wrote:
> I'm forwarding this message to the list, I do not reply to single instances in private mode, because at least the time I spent to write this message will be useful not only to you but possibly to other people.
>
> Let's go back and see your output:
>
> >  I sent the output on your email (there's no option to attach files in google groups)
> >  *******************************************************************************
> >  *******************************************************************************
> >  **                                                                           **
> >  **  ########     ###    ##    ## ########    Nudged Elastic Band Method      **
> >  **  ##     ##   ## ##   ###   ## ##     ##   String Method                   **
> >  **  ##     ##  ##   ##  ####  ## ##     ##                                   **
> >  **  ########  ##     ## ## ## ## ##     ##   Number of Images :            5 **
>
> That's correct.. you specified 5 images in your input and this is what you get in your output.
>
> >  **  ##     ## ######### ##  #### ##     ##   Number of Replicas:          30 **
>
> This depends on the number of your processors: the number of replicas is (tot numb procs) / (number of procs/rep) .
>
> >  **  ##     ## ##     ## ##   ### ##     ##   Number of Procs/Rep:          4 **
>
> This should be self-explicative...
>
> >  **  ########  ##     ## ##    ## ########                                    **
> >  **                                           T. Laino  2009-2010             **
> >  *******************************************************************************
> >  *******************************************************************************
>
> > > (the number of processors used in calculation was 120).
> > > And the second question is how to set coordinates of images correctly?
> > > I mean if I have 5 images with xyz files 1.xyz, 2.xyz, 3.xyz, 4.xyz,
> > > 5.xyz: where the first and the last xyz correspond to optimized
> > > initial and final configurations, consequently, and 2,3,4 correspond
> > > to some intermidiate configurations, what should I write in &coord
> > > section and in &replica?
> > please refer to the regtest: you can find this information in them..
> > I looked at this example and that's not clear what to write in coord section and replica section. In this input in coord section I wrote the initial configuration (the file start.xyz), and in replica section I wrote coordinates of all configurations (initial, final and intermediate). Am I right?
>
> yes.
>
> p.s.: output files can be attached to the google list, exactly as attachments, sending an email to cp2k .AT. googlegroups.com and putting an attachment.
>
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> > Best regards,
> > Nikita
> > <cp2k.popt.out-47248>


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