[CP2K:3627] NEB: number of replicas, cpus and input files

c.pignedoli c.pig... at gmail.com
Thu Nov 24 00:18:14 CET 2011


Ciao Joerg,
why 17 files an 8 replicas?

If i remember well:
if you have 8 replicas an specify 100 nproc_rep
then if you run with 200 cores

you will have two replicas done at a time (each with 100 cores), then other two then other two finally the last two

and you cicle.

if you run with 800 cores all replicas will proceed in parallel

Ciao

Carlo

On 24/nov/2011, at 00:05, Jörg Saßmannshausen <j.sassma... at ucl.ac.uk> wrote:

> Dear all,
> 
> I am a bit confused. 
> When I am running a frequency calculation or a NEB calculation, I can specify 
> the number of replicas (NUMBER_OF_REPLICA) and the number of processors 
> (NPROC_REP) in the MOTION section. Now, lets say I got 32 cores on my hands 
> and I got 17 files which I want to use for the NEB calculation. Now, my 
> understanding was that I could run say 8 replicas and each replica is using 4 
> cores. That would add up to the 32 cores I have alltogether. However, that 
> does not work out. It appears I got to use 32 replicas and 32 cores for all 
> 32 cores I have available. What is the relationship between replicas and 
> cores (in the input file) with the cores I have available on the machine (an 
> in relation to the number of coordinate files I have). A similar observation 
> was made for a frequency calculation. 
> 
> I seem to have somehow a wrong understanding here :-/
> 
> All the best from a foggy London
> 
> Jörg
> 
> 
> -- 
> *************************************************************
> Jörg Saßmannshausen
> University College London
> Department of Chemistry
> Gordon Street
> London
> WC1H 0AJ 
> 
> email: j.sassma... at ucl.ac.uk
> web: http://sassy.formativ.net
> 
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
> 
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