[CP2K:7701] ERROR in fft_radix_operations (MODULE fft_tools)

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Thu Apr 21 10:34:42 CEST 2016


Hi Juerg,

it is working with 
 EXTENDED_FFT_LENGTHS

in the GLOBAL section as suggested.

Many thanks for the quick reply here!

All the best from a dull London

Jörg

On Thursday 21 Apr 2016 08:59:19 hut... at chem.uzh.ch wrote:
> Hi
> 
> try EXTENDED_FFT_LENGTH in the GLOBAL section.
> 
> 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
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
> 
> -----cp... at googlegroups.com wrote: -----To: <cp... at googlegroups.com>
> From: Jörg Saßmannshausen 
> Sent by: cp... at googlegroups.com
> Date: 04/21/2016 12:26AM
> Subject: [CP2K:7699] ERROR in fft_radix_operations (MODULE fft_tools)
> 
> Dear all,
> 
> I am trying to run a rather large (370 atoms, C, H, O, S) more or less
> linear molecule and cp2k is bombing out right 
 at the beginning with this
> error message which I have not seen before: 
> 
>  SCF PARAMETERS         Density guess:                                  
> RESTART
 -------------------------------------------------------- max_scf:
>                                              30 max_scf_history:          
>                             0 max_diis:                                    
>          4 --------------------------------------------------------
> eps_scf:                                        1.00E-08 eps_scf_history:  
>                              0.00E+00 eps_diis:                            
>           1.00E-01 eps_eigval:                                     1.00E-05
> -------------------------------------------------------- level_shift
> [a.u.]:                                 0.00
> -------------------------------------------------------- Outer loop SCF in
> use
>                         No variables optimised in outer loop
>                         eps_scf                                        
> 1.00E-08
 max_scf                                                5 No outer
> loop optimization
>                         step_size                                      
> 5.00E-01
 
> 
>  ********************************************************
>  *** ERROR in fft_radix_operations (MODULE fft_tools) ***
>  ********************************************************
> 
> 
> 
>  ********************************************************
>  *** Index to radix array not found. ***
> 
>  *** ERROR in fft_radix_operations (MODULE fft_tools) ***
>  ********************************************************
> 
>  *** Program stopped at line number 297 of MODULE fft_tools ***
> 
>  ===== Routine Calling Stack ===== 
> 
>  *** Index to radix array not found. ***
>             6 pw_env_rebuild
>             5 qs_env_rebuild_pw_env
>             4 qs_env_setup
> 
> 
> 
> Does anybody could point me in the right direction here? I am stuck.
> 
> All the best from London
> 
> Jörg
> 
> -- 
> *************************************************************
> Dr. Jörg Saßmannshausen, MRSC
> University College London
> Department of Chemistry
> 20 Gordon Street
> London
> WC1H 0AJ 
> 
> email: j.sassma... at ucl.ac.uk
> web: http://sassy.formativ.net
> 
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
> 
> 
> [attachment "signature.asc" removed by Jürg Hutter/at/UZH]
> 


-- 
*************************************************************
Dr. Jörg Saßmannshausen, MRSC
University College London
Department of Chemistry
20 Gordon Street
London
WC1H 0AJ 

email: j.sassma... at ucl.ac.uk
web: http://sassy.formativ.net

Please avoid sending me Word or PowerPoint attachments.
See http://www.gnu.org/philosophy/no-word-attachments.html
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