[CP2K-user] [CP2K:11080] Error： CPASSERT failed when printing ELF cube

[yoja X]

Dear Juerg,
     Thanks a lot  for your reply. The appended file is smaller (84 atoms), 
and I got the same ‘ CPASSERT failed’ after the calculation. Maybe you can 
have a try and reproduce the error this time.  By the way, if it is not 
easy to solve the problem, then is there any other way to get ELF according 
to some outputs else of CP2K ?

 Here is the result of calculation:

 ELF_S1

 *******************************************************************************
 *   ___                                                                    
   *
 *  /   \                                                                  
    *
 * [ABORT]                                                                  
   *
 *  \___/                             CPASSERT failed                      
    *
 *    |                                                                    
    *
 *  O/|                                                                    
    *
 * /| |                                                                    
    *
 * / \                                            
pw/realspace_grid_cube.F:144 *
 *******************************************************************************


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

            8 pw_to_cube
            7 qs_scf_post_elf
            6 scf_post_calculation_gpw
            5 qs_energies
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K
 Best regards!

在 2019年1月4日星期五 UTC+8上午12:52:20，jgh写道：
>
> Hi 
>
> a simple file with MD and writing ELF cube files works. 
> Can you simplify your example (smaller, less options, etc) 
> so that we can try to reproduce the error? 
>
> regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: "yujia Xu" 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 12/22/2018 04:24PM 
> Subject: [CP2K:11080] Error： CPASSERT failed when printing ELF cube 
>
> Dear CP2K users, 
> Hello! 
> I am running a MD type and want to print ELF cube file. I  added the 
> section &ELF_CUBE on the section of FOECE_EVAL, however always got that 
> error "  CPASSERT failed ,pw/realspace_grid_cube.F:144" .My system contains 
> 224 atoms with copper and nitrogen, and previous calculation  worked out 
> very well . 
> Here are my input and output files. Anyone could give me some advises? 
> Best regards!   
>   -- 
>  You received this message because you are subscribed to the Google Groups 
> "cp2k" group. 
>  To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+... at googlegroups.com <javascript:>. 
>  To post to this group, send email to cp... at googlegroups.com <javascript:>. 
>
>  Visit this group at https://groups.google.com/group/cp2k. 
>  For more options, visit https://groups.google.com/d/optout. 
>   
>
> [attachment "CuN.inp" removed by Jürg Hutter/at/UZH] 
> [attachment "CuN_out.rar" removed by Jürg Hutter/at/UZH] 
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190107/f516d5c2/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: CuN.inp
Type: chemical/x-gamess-input
Size: 15645 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190107/f516d5c2/attachment.inp>