CI BAND calculation
Nikita
vakul... at gmail.com
Fri Sep 16 09:57:56 UTC 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.
>
>
>
>
>
>
>
>
>
> > Best regards,
> > Nikita
> > <cp2k.popt.out-47248>
More information about the CP2K-user
mailing list