[CP2K:3947] pw_grid_assign error

hut... at pci.uzh.ch hut... at pci.uzh.ch
Tue Jul 31 13:37:17 CEST 2012


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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