[Wien] segfault in mixer

[Peter Blaha]

Never had such a problem.

Anything in case.outputm ?

setn has not much to do with the actual clmsum/val file input, except 
when the number of PW is zero (check out clmval and clmsum and 
clmsum_old files, if the K-lists are ok.), as this fft array gets 
allocated with nkknew1

Otherwise more with the struct file.

Is this still ok ? Can you run   x nn    with this struct file ?



On 11/11/2015 02:43 PM, Elias Assmann wrote:
> Hi List,
>
> In a fairly large calculation (200 atoms) I am running I get a segfault
> in mixer:
>
> $ x mixer
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image               Routine            Line        Source
> mixer               Unknown               Unknown  Unknown
> mixer               Unknown               Unknown  Unknown
> mixer               Unknown               Unknown  Unknown
> mixer               Unknown               Unknown  Unknown
> mixer               Unknown               Unknown  Unknown
> libpthread.so.0     Unknown               Unknown  Unknown
> mixer               setn_                      27  setn.f
> mixer               MAIN__                   1232  mixer.F
> mixer               Unknown               Unknown  Unknown
> libc.so.6           Unknown               Unknown  Unknown
> mixer               Unknown               Unknown  Unknown
>
> Line 27 in setn.f is just
>
>        FFT(1)=U0
>
> the ‘FFT’ array corresponds to ‘cfft’ in mixer.F, and indeed
>
> $ tail STO6LVO2_ovac.outputm
> …
>   Allocating CLM-arrays          678  MB
>   Allocating nwav-arrays          57  MB
>   Allocating cfft-array            0  MB
>
> Any idea where this might come from?  I strongly suspect some error in
> the input because another, similar, calculation is running without this
> problem; but I have no idea what I might have changed to cause the error.
>
> Here is my case.inm:
>
> MSR1   0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
> 0.20            mixing FACTOR for BROYD/PRATT scheme
> 1.00  1.00      PW and CLM-scaling factors
> 9999  8         idum, HISTORY
>
> The error keeps happening even after I removed case.broyd*.
>
>
> 	Elias
>
>
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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