ERROR in fft_radix_operations (MODULE fft_tools)

Jörg Saßmannshausen j.sassma... at ucl.ac.uk
Thu Apr 21 00:26:24 CEST 2016


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

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