[CP2K-user] NEB - number of replicas

[Marcella Iannuzzi]

Dear Tobias, 

the just posted error is due to a too long character string in your input 
file.
Regards
Marcella


On Thursday, October 25, 2018 at 2:18:04 PM UTC+2, tobias... at gmail.com 
wrote:
>
> Dear all,
>
> I want to perform a nudged elastic band (NEB) calculation using cp2k.
> I get the "CPASSERT failed", when I try to calculate too many replica at 
> once.
> Does anyone know the difference between the "Number of Images" and "Number 
> of Replicas"?
> Does anyone have experience, how to choose the number of processors per 
> replica NPROC_REP  and the number of calculated replica  
> NUMBER_OF_REPLICA   
> for the best performance? 
> Is there a thump rule, how many Open MP threads to use for best 
> performance?
>
> I tried to match the total cpu cores with nproc_rep * number_of_replica 
> but the number_of_replica input seems to be ignored, instead cp2k uses the 
> number of intermediate structures (replicas) as number of images.
>
> When I use 6 replicas and 12 nproc_rep the calculation runs on the 72 core 
> node.
> however I set the number of replicas to 6 and provided 6 structures. CP2k 
> now gives as output:
>
> Number of Images :            6 **
>  **  ##     ## ######### ##  #### ##     ##   Number of 
> Replicas:           1 **
>  **  ##     ## ##     ## ##   ### ##     ##   Number of Procs/Rep:         
> 12
>
> Why does it change the number of replicas during the run?
>
> When I use 9 replicas and 8 nproc_rep the calculation does not run, but as 
> far as I understand the input should work this way.
>
> Best wishes 
> Tobias
>
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