[Pw_forum] "Segmentation fault" Error in KDOS

[Paolo Giannozzi]

The only reason I can think of for this behavior is a known incompatibility
in the definition of complex function "zdotc":
"... Note that a similar problem with complex functions exists with MKL
libraries as well: if you compile with gfortran, link
\texttt{-lmkl\_gf\_lp64}, not \texttt{-lmkl\_intel\_lp64}, and the like for
other architectures. Since v.5.1, you may use the following workaround: add
preprocessing option \texttt{-Dzdotc=zdotc\_wrapper} to \texttt{DFLAGS}."
Noncolinear calculations make usage of zdotc, unlike other cases where
matrix-vector or matrix-matrix operations are preferred

Paolo


On Sun, Feb 11, 2018 at 4:27 PM, Yasser Fowad AlWahedi <yaalwahedi at pi.ac.ae>
wrote:

> Hi Paolo,
>
> I have faced this problem in versions 6 and 6.2 if i compile them using
> gnu compilers and with intel mkl.  The problem exists in projwfc executable
> and when running relativistic calculations.
>
> To circumvent this problem, I compiled qe with GNU compilers using the
> netlib math library. I use the compiled projwfc executable for any
> relativistic related calculations; e.g. projected DOS and k resolved  DOS.
> Pw.x related computations works fine.
>
> Yasser Al Wahedi
> Khalifa University
> Assistant Professor
>
> Get Outlook for Android <https://aka.ms/ghei36>
>
>
>
> From: Paolo Giannozzi
> Sent: Friday, 9 February, 15:14
> Subject: Re: [Pw_forum] "Segmentation fault" Error in KDOS
> To: PWSCF Forum
>
>
> On Mon, Jan 29, 2018 at 8:54 AM, Mohammed Ghadiyali <m786g at live.co.uk>
> wrote:
>
>
> This error only occurs if I am performing KDOS calculation along with
> spin-orbital coupling.
>
> [...] Quantum ESPRESSO version 5.4.0
>
>
> that's almost two years old. Any evidence that the problem persists in
> more recent QE versions?
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> <https://maps.google.com/?q=Udine,+via+delle+Scienze+208,+33100+Udine,+Italy&entry=gmail&source=g>
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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