[CP2K:3952] pw_grid_assign error

[hut... at pci.uzh.ch]

Hi

your new error seems to be unrelated from the choice of
FFT library. Please check again.

I was refering to the NGRIDS option in the 
DFT%MGRID section.

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 07:48PM
Subject: Re: [CP2K:3952] pw_grid_assign error

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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