[CP2K-user] [CP2K:20989] CPASSERT failed error

Miguel RP miguelrpov42 at gmail.com
Fri Dec 20 09:14:42 UTC 2024


Hello - I am attempting to perform an all-electron calculation in CP2K by 
changing the *POTENTIAL* keyword to *ALL* and applying the Gaussian and 
Augmented Plane Waves (GAPW) method. While the calculations initially run 
without issue, they consistently terminate with an error that is both 
frustrating and difficult to resolve...
*******************************************************************************
 *   
___                                                                       *
 *  /   
\                                                                      *
 * 
[ABORT]                                                                     
*
 *  \___/                             CPASSERT 
failed                          *
 *    
|                                                                        *
 *  
O/|                                                                        *
 * /| 
|                                                                        *
 * / \                                                 
task_list_methods.F:180 *
 *******************************************************************************
At the beginning I thought It could be due to the processors grouping, so I 
reduced  the NGRIDSkeyword but I'm getting the same error again and again.

I attach the CP2K input and slurm files.

Thanks a lot in advance!

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