[CP2K-user] [CP2K:11349] CPASSERT error during CI-NEB calculation

[Krack Matthias (PSI)]

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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