[CP2K:714] Re: parallel distribution of data

Nichols A. Romero naro... at gmail.com
Fri Feb 29 21:43:21 CET 2008


Ciao Teo,

I cannot find the keyword to do realspace replicated. Can you help?

On Fri, Feb 29, 2008 at 3:31 PM, Teodoro Laino <teodor... at gmail.com>
wrote:

> Ciao Nick,
> Looks like it is a problem with the new real-space distirbution.. can you
> try
>
> the realspace distribution -> replicated ?
> Does it work?
>
> In case I guess people working on that need an input file (even a fake
> one) reproducing the same error to debug the problem..
>
> Thanks Nick!
> teo
>
> On 29 Feb 2008, at 21:23, Nichols A. Romero wrote:
>
> Hi,
>
> We are working on a very large system size ~ 4000 atoms. It is finite
> system and
> there is about 20 Bohr of vacuum on all sides. (Probably overkill).
>
> I think the error that I am receiving has to do with the parallel
> distribution of
> the data. Would the distribution algorithm fail if there is too much
> vacuum perhaps?
>
> Here is the error message. BTW, we seem to be able to run the 4096 & 8196
> test
> cases.
>
>
>   Extrapolation method: initial_guess
>
>  *
>  *** ERROR in pack_matrix almost there  ***
>  *
>
>  *** Matrix block not found  ***
>
>
>
> --
> Nichols A. Romero, Ph.D.
> DoD User Productivity Enhancement and Technology Transfer (PET) Group
> High Performance Technologies, Inc.
> Reston, VA
> 443-567-8328 (C)
> 410-278-2692 (O)
>
>
>
>
> >
>


-- 
Nichols A. Romero, Ph.D.
DoD User Productivity Enhancement and Technology Transfer (PET) Group
High Performance Technologies, Inc.
Reston, VA
443-567-8328 (C)
410-278-2692 (O)
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