[CP2K-user] CPASSERT failed

Bakary N'tji Diallo diallo... at gmail.com
Tue Nov 19 18:10:46 UTC 2019


Hello all 

Following the tutorial QM/MM , cp2k won’t pass the vnt equilibration step. 
The run doesn’t start and stop with the error: 
*******************************************************************************
 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT]                                                                  
   *
 *  \___/                             CPASSERT failed                      
    *
 *    |                                                                    
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                                    
topology_input.F:493 *
 *******************************************************************************


 ===== Routine Calling Stack =====

            4 topology_control
            3 fist_init
            2 fist_create_force_env
            1 CP2K

It seems there is something wrong with the topology file. The system, 
however, did pass the minimization step. 
Attached are the input and output files.
Nvt.inp: 
https://drive.google.com/file/d/1olFLbnxFy55jaNzqeJgVWgpueveDmuP0/view?usp=sharing
Nvt.out: 
https://drive.google.com/file/d/1czMB42IXQXi06QBRlqXDGpBZbJMkej2E/view?usp=sharing

complex.prmtop: 
https://drive.google.com/file/d/1uT2pphXWRK4wG8LOvLIRnWXriWEnbb1K/view?usp=sharing
complex.inpcrd: 
https://drive.google.com/file/d/1sjn8YFekQ96vjR93PJYPClNFkXW_pBtl/view?usp=sharing


Any help will be appreciated.
Best regards

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191119/13cb897c/attachment.htm>


More information about the CP2K-user mailing list