[CP2K-user] [CP2K:17828] Re: Problems with BSSE calculation.

[mdsimula...@gmail.com]

Hi,

I was able to get a full calculation to run by only using a single node.  
If I tried to use multiple nodes, CP2K would hang and not complete the 
calculation.

- Frank

On Saturday, October 8, 2022 at 12:56:18 PM UTC-4 mdsimula... at gmail.com 
wrote:

> Hi,
>
> I'm having the same issue and wondering if this was solved? 
>
> Thanks,
> Frank
>
> On Saturday, August 6, 2022 at 6:15:41 PM UTC-4 Lucas Lodeiro wrote:
>
>> Hello all,
>>
>> I am trying to compute the BSSE correction for a molecule adsorption on a 
>> metal surface. I try to use the BSSE Run_type, but I faced some 
>> unexplainable problems.
>> When I launch the BSSE calculation with the fragment list defined, the 
>> first two calculations which correspond to the each fragment calculation 
>> (E_a(A) and E_b(B)) run successfully, but when the first fragment 
>> calculation with the whole basis set (E_a(AB) starts, the calculation gets 
>> stucked and does not print nothing regardless of the time the calculation 
>> is left running. I attach the files (RUN_TYPE-BSSE folder).
>> But when I launch each calculation by hand, there is no problem with it 
>> and it finishes successfully (RUN_TYPE-ENERGY folder).
>> Also I try with the one regtest example a water dimer, and the problem is 
>> the same.
>>
>> Am I doing something bad? I can run each calculation by hand, but the one 
>> shot BSSE calculation would help me a lot.
>>
>> I am using CP2K7.1, but I try with 7.0, 61 and 5.1 and the problem 
>> persists... unfortunately there is no possibility in the short time to 
>> upgrade to newer CP2K version.
>>
>> Regards - Lucas Lodeiro  
>>
>

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