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

[Lucas Lodeiro]

Hi Frank, thanks for the tip, I will try it.

Regards - Lucas

El dom, 9 oct 2022 a las 11:16, mdsimula... at gmail.com (<
mdsimulationgroup at gmail.com>) escribió:

> 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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