[CP2K:3492] CI BAND calculation

Teodoro Laino teodor... at gmail.com
Fri Sep 16 08:06:02 CEST 2011


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.

> 
> Best regards,
> Nikita
> <cp2k.popt.out-47248>

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