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

lar... at lbl.gov lar... at lbl.gov
Thu Feb 28 22:09:18 UTC 2019


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!

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