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

[Paolo Giannozzi]

Sorry, my previous message was intented to Filippo

Paolo

On Tue, Jun 16, 2015 at 10:31 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
>



-- 
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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