[CP2K:715] Re: parallel distribution of data

Teodoro Laino teodor... at gmail.com
Fri Feb 29 21:46:46 CET 2008


Hi Nick,

for DFT this is the section you need to check:

http://cp2k.berlios.de/input/ 
InputReference~__ROOT__~FORCE_EVAL~DFT~MGRID~RS_GRID.html

in particular distribution_type therein..
Ciao,
teo


On 29 Feb 2008, at 21:43, Nichols A. Romero wrote:

> 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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