[CP2K:3947] pw_grid_assign error

Yue yueyan... at gmail.com
Tue Jul 31 19:37:46 CEST 2012


Hi Juerg,

Thank you for your suggestions! I just tried using FFTW alone (without 
NGRIDS=1), but this time error occurs even before the molecule kind section 
loaded completely.

10714. Molecule kind: MOL10245                  Number of atoms:           
   3
                     Atom         Atomic kind name
                        1                       OW
 CP2K| condition FAILED at line 1440
 CP2K| Abnormal program termination, stopped by process number 3
 CP2K| condition FAILED at line 1440
 CP2K| Abnormal program termination, stopped by process number 4
 CP2K| condition FAILED at line 1440
 CP2K| Abnormal program termination, stopped by process number 1

I will try FFTW with NGRIDS=1. Just want to make sure you did mean NGRIDS 
keyword in &PERIODIC subsection of &QMMM, right?

Thanks,

Yue 

On Tuesday, July 31, 2012 4:37:17 AM UTC-7, jgh wrote:
>
> Hi 
>
> I have also to guess for this one. Could be an additional 
> constraint introduced by the QMMM solver that gets problematic 
> for parallel jobs. 
> Try 
> NGRIDS 1 
> or/and use FFTW. If the error still is there, we have 
> to take a closer look. 
>
> regards 
>
> Juerg 
>
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Physical Chemistry Institute   FAX   : ++41 44 635 6838 
> University of Zurich               E-mail:  hut... at pci.uzh.ch 
> Winterthurerstrasse 190 
> CH-8057 Zurich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com wrote: ----- 
> To: cp... at googlegroups.com 
> From: Yue 
> Sent by: cp... at googlegroups.com 
> Date: 07/31/2012 12:23AM 
> Subject: [CP2K:3947] pw_grid_assign error 
>
> Hello, 
>
> I've encountered a problem with pw_grid_assign. The error message appears 
> immediately after molecules kind info: 
>
>  MOLECULE KIND SET INFORMATION               Total Number of bonds:       
>  38484 
>                                              Total Number of bends:       
>  14053 
>                                              Total Number of Urey-Bradley: 
>     0 
>                                              Total Number of torsions:     
> 22124 
>                                              Total Number of improper:     
>     0 
>                                               Total Number of opbends:     
>     0 
>
>  ************************************************************************* 
>  *** 15:05:21 ERRORL2 in pw_grids:pw_grid_assign processor 0  err=-300 *** 
>  *** condition FAILED at line 1440                                     *** 
>  ************************************************************************* 
>
>
>  ===== Routine Calling Stack ===== 
>
>             8 pw_grid_assign 
>             7 pw_grid_setup 
>             6 ewald_pw_init 
>             5 fist_init_subsys 
>             4 fist_init 
>             3 fist_create_force_env 
>             2 qmmm_create_force_env_low 
>             1 CP2K 
>  CP2K| condition FAILED at line 1440 
>  CP2K| Abnormal program termination, stopped by process number 0 
>  CP2K| condition FAILED at line 1440 
>  CP2K| Abnormal program termination, stopped by process number 4 
>  CP2K| condition FAILED at line 1440 
>  CP2K| Abnormal program termination, stopped by process number 1 
>  CP2K| condition FAILED at line 1440 
>  CP2K| Abnormal program termination, stopped by process number 3 
>
> My input is attached. Can anyone point out what's the problem here? Thank 
> you! 
>
> Best, 
> Yue   
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>
> [attachment "md-01.inp" removed by Jürg Hutter/at/UZH]

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