Geometry optimization segmentation fault

[Matt W]

Hi,

can you run any of the gapw tests in the tests/regtest-gapw* directories 
that come with the code? It sounds like you may have a badly compiled 
executable.

Matt

On Tuesday, January 20, 2015 at 6:15:38 PM UTC, tarak wrote:
>
> Dear All,
> I'm trying to perform a geometry optimization of some molecules using 
> BLYP/6-31G* level of theory. While doing that, I have repeatedly 
> encountered  'segmentation fault'. A small part of the output file is given 
> below,
>
>
>   Trace(PS):                                  348.0000000000
>   Electronic density on regular grids:       -268.9917538213       
> 79.0082461787
>   Core density on regular grids:              348.0000000000        
> 0.0000000000
>   Hard and soft densities (Lebedev):         -374.1861883939     
> -295.3253671603
>   Total Rho_soft + Rho1_hard - Rho1_soft     -347.8525750549
>   Total charge density (r-space):               0.1474249451
>   Total Rho_soft + Rho0_soft (g-space):         0.1474247998
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        
> Source             
> cp2k.popt          00000000029159F9  Unknown               Unknown  Unknown
> cp2k.popt          0000000002914370  Unknown               Unknown  Unknown
>
> The input file is attached herein. Changing the cell parameters is not 
> helping me. I would appreciate if someone gives me a clue. 
>
> Thanks and regards,
> Tarak
>
>
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