[CP2K-user] [CP2K:17561] CPASSERT failed

Mohammad Izadi izadi0511 at gmail.com
Sun Aug 28 04:42:09 UTC 2022

Dear CP2K developers, 

I have got the frequent error called "*CPASSERT failed*", I have gone 
through the discussions within the group to find solution but I could not 
solve the error! Whenever I remove the NO radical from the system and make 
comment some relative lines in input file it dose work properly for pure 
water. In- and output files are attached for both of the systems. I am 
using version 5.1of cp2k. I highly appreciate any help. 

 *   ___                                                                   
 *  /   \                                                                   
 * [ABORT]                                                                 
 *  \___/                             CPASSERT failed                       
 *    |                                                                     
 *  O/|                                                                     
 * /| |                                                                     
 * / \                                                           
 qs_scf.F:785 *

 ===== Routine Calling Stack =====
            6 init_scf_loop
            5 scf_env_do_scf
            4 qs_energies
            3 qs_forces
            2 qs_mol_dyn_low
            1 CP2K

Best regards, 
Mohammad Ebrahim Izadi 

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