[Pw_forum] segmentation fault XSpectra and GIPAW

Lori 91 lorechimica91 at hotmail.it
Mon Sep 19 16:37:53 CEST 2016

Hi Lorenzo
I tried on Ubuntu 14.04 LTS with ifort 14.02 and 16.01 and 16.02 and the problem it is the same.
On my personal Mac I compiled the serial version of QE 5.4 with Intel compiler 16.02 and I found no problem in XSpectra and GIPAW....
Now I will try what you told me and I will wait the new version of QE
Thanks a lot

Il giorno 19 set 2016, alle ore 14:36, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr<mailto:lorenzo.paulatto at impmc.upmc.fr>> ha scritto:

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(:)
    Real(dp), Intent(in) :: y(n),x(n)

thank you for reporting!

On 24 May 2016 at 18:48, Lorenzo Don? <lorechimica91 at hotmail.it<mailto: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

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 don?

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Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
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