[Q-e-developers] QE XSpectra examples, problem with Intel compiler (14.x)

[Paolo Giannozzi]

Ciao, hai provato gcc con tutte le flag di debug? P.

On Tue, Jun 16, 2015 at 10:23 PM, Filippo Spiga <spiga.filippo at gmail.com>
wrote:

> Dear Matteo,
>
> I've discovered today that all three examples provided with XSpectra crash
> when Intel compiler 14.x is used. All three examples generates the same
> error using Intel at the line 1262 of the file xspectra.f90. Here the
> backtrace:
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
> xspectra.x         00000000009B0069  Unknown               Unknown  Unknown
> xspectra.x         00000000009AE93E  Unknown               Unknown  Unknown
> xspectra.x         0000000000956672  Unknown               Unknown  Unknown
> xspectra.x         00000000008E9E23  Unknown               Unknown  Unknown
> xspectra.x         00000000008EFF1B  Unknown               Unknown  Unknown
> libpthread.so.0    00007F2443967710  Unknown               Unknown  Unknown
> xspectra.x         000000000041F07A  xanes_dipole_..0         1262
>  xspectra.f90
> xspectra.x         0000000000409A6E  MAIN__                    937
>  xspectra.f90
> xspectra.x         0000000000405D96  Unknown               Unknown  Unknown
> libc.so.6          00007F244335ED5D  Unknown               Unknown  Unknown
> xspectra.x         0000000000405C89  Unknown               Unknown  Unknown
>
>
>   DO ip=1,paw_recon(xiabs)%paw_nbeta
>      !  IF(psphi(xiabs,ip)%label%l.EQ.xang_mom) THEN
>      IF(paw_recon(xiabs)%aephi(ip)%label%l.EQ.xang_mom) THEN
>         nrc=paw_recon(xiabs)%aephi(ip)%label%nrc
>         ip_l=ip_l+1
>         ! here below, recall that psi is r*psi and you have a Jacobian=r^2
>
>
> *        aux(1:nrc) = rgrid(xiabs)%r(1:nrc) * &
>  paw_recon(xiabs)%aephi(ip)%psi(1:nrc) * &
>  core_wfn(1:nrc)*
>         ! here we have to integrate only inside the augmentation region.
>         xanes_dip(ip_l)=para_radin(aux(1:nrc),rgrid(xiabs)%r(1:nrc),nrc)
>      ENDIF
>   ENDDO
>
>
> If XSpectra is compiled with GCC all three examples run without any
> problem. I will mark down this open issue, doing more tests with different
> compilers and hopefully I will be able to address by Friday. The last
> commit on the file is yours, here the reason while I am reaching you out
> first. If you have any suggestion to resolve this problem please feel free
> to commit a fix up to the last moment!
>
> Thank you very much in advance!
>
> Cheers,
> Filippo
>
> --
> Mr. Filippo SPIGA, M.Sc.
> Quantum ESPRESSO Foundation
> http://fspiga.github.io ~ skype: filippo.spiga
>
> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>
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-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
hone +39-0432-558216, fax +39-0432-558222
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