[CP2K:3496] Re: CI BAND calculation

Teodoro Laino teodor... at gmail.com
Fri Sep 16 12:05:52 CEST 2011


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>
> 
> -- 
> You received this message because you are subscribed to the Google Groups "cp2k" group.
> To post to this group, send email to cp... at googlegroups.com.
> To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
> For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
> 




More information about the CP2K-user mailing list