[CP2K:3498] Re: CI BAND calculation

[Nikita Vakula]

Thank you very much! But when I use 50 procs and 10 procs/replica (in this
case numb of replicas = numb of images = 5) I have segmentation fault:

 *******************************************************************************
 *******************************************************************************
 **
**
 **  ########     ###    ##    ## ########    Nudged Elastic Band
Method      **
 **  ##     ##   ## ##   ###   ## ##     ##   String
Method                   **
 **  ##     ##  ##   ##  ####  ## ##
##                                   **
 **  ########  ##     ## ## ## ## ##     ##   Number of Images :
5 **
 **  ##     ## ######### ##  #### ##     ##   Number of Replicas:
5 **
 **  ##     ## ##     ## ##   ### ##     ##   Number of Procs/Rep:
10 **
 **  ########  ##     ## ##    ##
########                                    **
 **                                           T. Laino
2009-2010             **
 *******************************************************************************
 *******************************************************************************

 NEB| Building initial set of coordinates. START
 NEB| Building initial set of coordinates. END

 NEB| Computing Energies and Forces
[node-35-05:00410] *** Process received signal ***
[node-35-05:00410] Signal: Segmentation fault (11)
[node-35-05:00410] Signal code:  (128)

The output is attached in the letter. Could you please tell me what's wrong?

Best regards,
Nikita


2011/9/16 Teodoro Laino <teodor... at gmail.com>

> Ok : then this explains why you have 30 replicas.
> The goal is to tune number of procs/replica and total number of mpi procs,
> in order to have a number of replicas = (or smaller, NEVER larger!!!) to the
> number of images.
>
> Teo
>
> On Sep 16, 2011, at 11:57 AM, Nikita wrote:
>
> > 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>
> >
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