[Pw_forum] qe-gipaw 6.0 Segmentation fault

[Paolo Giannozzi]

3) re-link with -lmkl_gf_lp64 instead of -lmkl_intel_lp64, or
4) re-compile with preprocessing option -Dzdotc=zdotc_wrapper added to DFLAGS

Paolo

On Sun, Jan 29, 2017 at 10:07 AM, Davide Ceresoli
<davide.ceresoli at cnr.it> wrote:
> 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
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
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