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

[Filippo Spiga]

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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