[Pw_forum] qe-gipaw 6.0 Segmentation fault

[Davide Ceresoli]

Dear Yasser,
     can you tell us the compiler version, and send the generated
make.inc? The crash is on the very first call to 'zdotc' which
returns a complex (128 bit) and I suspect an incompatibility
between GNU compilers and Intel MKL.

While I'm checking this, could you try two things?
1) modify greenfunction.f90:209 from:
eprec (ibnd) = 1.35d0 * zdotc (npw, evq (1, ibnd), 1, work, 1)
to:
eprec (ibnd) = 1.35d0 * sum( conjg(evq(1:npw,inbd)) * work(1:npw) )

2) recompile without mkl? configure with --with-netlib or with any
other blas/lapack implementation.

Best,
     Davide




On 01/27/2017 03:23 PM, Yasser Fowad AlWahedi wrote:
> Dear all,
>
> I have compiled QE 6.0 with GNU compilers, intel mkl for all libraries except
> fft which i used fftw3 for it. I used MPICH for the MPI libs.
>
> I also compiled successfully gipaw version 6.0 using the same libraries. I
> started running the quartz example. SCF went successfully without any problems.
>
> GIPAW failed and gave the following error:
>
> /Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
>
> Backtrace for this error:
> #0  0x7F050C81AE08
> #1  0x7F050C819F90
> #2  0x7F050BD2F4AF
> #3  0x7F050F6CF2CD
> #4  0x411A17 in greenfunction_ at greenfunction.f90:209
> #5  0x43069A in paramagnetic_correction_aug_ at nmr_routines.f90:375
> #6  0x41E959 in suscept_crystal_inner_qzero at suscept_crystal.f90:469
> #7  0x4053F2 in MAIN__ at gipaw_main.f90:155
> Segmentation fault (core dumped)/
>
> I ran using 1 core and 10 cores, both gave similar errors.
>
> I checked other posts and it seems a similar problem existed before in version
> 5.4. I assumed it was fixed in version 6.0. Can you please advise on what can i
> do to address this problem?
>
> Yasser Al Wahedi
> Assistant Professor
> Petroleum Institute
>