[CP2K-user] [CP2K:11354] CPASSERT error during CI-NEB calculation

[Luis Ruiz Pestana]

Thanks Matthias!

That seems to solve the problem, although I don't fully understand why the
constraints on the collective variables are necessary.

Best,
Luis

On Fri, Mar 1, 2019 at 1:03 AM Krack Matthias (PSI) <matthia... at psi.ch>
wrote:

> Hi Luis
>
>
>
> Possibly you are missing the following input block in the &MOTION section
>
>
>
>  &CONSTRAINT
>
>    &COLLECTIVE
>
>     COLVAR 1
>
>     INTERMOLECULAR
>
>    &END COLLECTIVE
>
>    &COLLECTIVE
>
>     COLVAR 2
>
>     INTERMOLECULAR
>
>    &END COLLECTIVE
>
>   &END CONSTRAINT
>
>
>
> with no guarantee that this will fit your intention.
>
>
>
> HTH
>
>
>
> Matthias
>
>
>
> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *
> lar... at lbl.gov
> *Sent:* Donnerstag, 28. Februar 2019 23:09
> *To:* cp2k <cp... at googlegroups.com>
> *Subject:* [CP2K:11349] CPASSERT error during CI-NEB calculation
>
>
>
> Hi,
>
>
>
> I am trying to run a CI-NEB simulation on a simple Diels-Alder reaction. I
> have no problem running it when I don't use any collective variables.
> However, when I try to use CVs, and consequently set POT_TYPE ME (instead
> of FULL), I get the following error:
>
>
>
>
>
>
> *******************************************************************************
>
>  *   ___
>      *
>
>  *  /   \
>     *
>
>  * [ABORT]
>      *
>
>  *  \___/                             CPASSERT failed
>     *
>
>  *    |
>     *
>
>  *  O/|
>     *
>
>  * /| |
>     *
>
>  * / \
> motion/neb_types.F:100 *
>
>
>  *******************************************************************************
>
>
>
> I tried a decreasing the tolerances, and other things as indicated here (
> https://www.cp2k.org/faq:cholesky_decomp_failed) but nothing seems to
> work. I noticed that my error comes from motion/neb_types.F:100 and
> not fm/cp_fm_cholesky.F:94, so I don't know if the same applies.
>
>
>
> There may be something I am doing wrong (or not doing) regarding the CVs,
> given that the same exact same settings (basis sets, systems, tolerances,
> etc.) work fine when I don't use CVs. I have attached here the files. Any
> help would be greatly appreciated!
>
>
>
> Thanks,
>
> Luis
>
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-- 
Luis A. Ruiz Pestana, PhD
Postdoctoral Fellow
University of California, Berkeley
Lawrence Berkeley National Laboratory
Berkeley, CA 94720
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