[Pw_forum] segmentation fault XSpectra and GIPAW

[Lorenzo Paulatto]

Hello Lorenzo,
the issue about GIPAW comes fro ma mismatch of internal indexes, it is
actually fixed in the development version. The XSpectra one is a bit more
tricky, it appears to only come on ifort 13 with vectorization turned on
(which is the default), or maybe a mix of explicit and implicit array size.
A quick workaround (try it please, and let me know if it also works for
you) is to change line 19 of radin_mod.f90 from
    Real(dp), Intent(in) :: y(:),x(:)
to
    Real(dp), Intent(in) :: y(n),x(n)

thank you for reporting!

On 24 May 2016 at 18:48, Lorenzo Donà <lorechimica91 at hotmail.it> wrote:

> Dear all I have configured QE 5.4 on ubuntu 12.04 in this way :
> ./configure MPIF90=mpiifort FC=ifort F77=ifort CC=icc CXX=icpc
> -with-internal-blas -with-intenal-lapack
>
> and I have run PW and Phonon examples without problem but when I run
> XSpectra examples i found 3 segmentation fault of this type for diamond
> SiO2 NiO but not segmentation fault occurred for Cu_L23:
>
> Image              PC                Routine            Line
> Source
> xspectra.x         0000000000AB9319  Unknown               Unknown  Unknown
> xspectra.x         0000000000AB7BEE  Unknown               Unknown  Unknown
> xspectra.x         0000000000A60252  Unknown               Unknown  Unknown
> xspectra.x         00000000009F47D3  Unknown               Unknown  Unknown
> xspectra.x         00000000009FB9AB  Unknown               Unknown  Unknown
> libpthread.so.0    00007F336DC6F340  Unknown               Unknown  Unknown
> xspectra.x         0000000000437000  xanes_dipole_             143
> xanes_dipole.f90
> xspectra.x         0000000000405E3E  MAIN__                    308
> xspectra.f90
> xspectra.x         0000000000403BA6  Unknown               Unknown  Unknown
> libc.so.6          00007F336D5B5EC5  Unknown               Unknown  Unknown
> xspectra.x         0000000000403A99  Unknown               Unknown  Unknown
> Error condition encountered during test: exit status = 174
> Aborting
>
> also for GIPAW modules I found segmentation fault of this type for quartz
> H2O_environ H2O+ benzene-USPP but not for benzene-NCPP:
>
>   Computing the magnetic susceptibility     isolve=0    ethr=  0.1000E-13
>      k-point #    1 of     1      pool #  1    cpu time:       7.3
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line
> Source
> gipaw.x            0000000000B2ADF9  Unknown               Unknown  Unknown
> gipaw.x            0000000000B296CE  Unknown               Unknown  Unknown
> gipaw.x            0000000000AD1D92  Unknown               Unknown  Unknown
> gipaw.x            0000000000A66313  Unknown               Unknown  Unknown
> gipaw.x            0000000000A6D4EB  Unknown               Unknown  Unknown
> libpthread.so.0    00007F0187E4D340  Unknown               Unknown  Unknown
> gipaw.x            00000000004D357E  gen_us_dj_                 68
> gen_us_dj.f90
> gipaw.x            000000000044C861  paramagnetic_corr         323
> nmr_routines.f90
> gipaw.x            000000000042E8A6  suscept_crystal_I         470
> suscept_crystal.f90
> gipaw.x            000000000042A757  suscept_crystal_          218
> suscept_crystal.f90
> gipaw.x            0000000000403FF3  MAIN__                    146
> gipaw_main.f90
> gipaw.x            0000000000403BA6  Unknown               Unknown  Unknown
> libc.so.6          00007F0187793EC5  Unknown               Unknown  Unknown
> gipaw.x            0000000000403A99  Unknown               Unknown  Unknown
>
> I need to do EPR and NMR.
> Please can you help me to solve these problems.
>
> Thanks a lot to help me.
>
> lorenzo donà
>
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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