[CP2K:3943] QM/MM grid generation error

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

Hi

I don't know all the details of the code in this part.
But it looks to me that you need commensurate grids (?)
and the multi-grid code is not FFT length aware.

Some possible solutions (I'm guessing here)

1) reduce the number of grids
    CP2K_INPUT / FORCE_EVAL / DFT / MGRID / NGRIDS {1,2,3}

2) allow for more flexible FFT lengths (Should work with FFTW3)
    CP2K_INPUT / GLOBAL / EXTENDED_FFT_LENGTHS
   if this is not good enough, change the restrictions in
   cp2k/src/fft_lib/fftw3_lib.F
   to allow for more 3/5/7/etc roots

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: cp2k <cp... at googlegroups.com>
From: Noam Bernstein 
Sent by: cp... at googlegroups.com
Date: 07/30/2012 05:07PM
Subject: [CP2K:3943] QM/MM grid generation error

Hi - I'm trying to run various sized QM/MM regions (and corresponding
different QM cells), and for some I get the following error:


 ************************************************************************
 *** 10:20:17 ERRORL2 in pw_grid_info:pw_grid_init_setup processor 0  ***
 *** err=-300 condition FAILED at line 63                             ***
 ************************************************************************


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

            9 pw_grid_setup
            8 pw_env_rebuild
            7 pw_env_create
            6 qs_env_rebuild_pw_env
            5 qs_env_setup
            4 qs_init_subsys
            3 quickstep_create_force_env
            2 qmmm_create_force_env_low
            1 CP2K
 CP2K| condition FAILED at line 63
 CP2K| Abnormal program termination, stopped by process number 0

I've attached the input files - they're moderately big systems, but
don't take long
to fail.  Does anyone have any suggestions about what in the grid generation is
failing, and whether there's a systematic way to fix it (as opposed to
just tweaking
the QM cell by hand)?

          thanks,
          Noam

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