[CP2K-user] [CP2K:17440] Problems with BSSE calculation.

Lucas Lodeiro elunicolomo at gmail.com
Sat Aug 6 21:15:12 UTC 2022

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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