[Pw_forum] segmentation fault XSpectra and GIPAW

[Lori 91]

Dear Paolo I tried on Mac with disable parallel and with download manually xspectra and gipaw now for xspectra no segmentation fault appears and for gipaw I found only a segmentation fault for H2O_environ in H2O_nmr.in 
Please can you help me to fix this problem???
Thanks a lot to help me and for your patience .
Dearly Lorenzo 


> Il giorno 25 mag 2016, alle ore 12:01, Lori 91 <lorechimica91 at hotmail.it> ha scritto:
> 
> Dear Professor i can try on My Mac with Intel compilers 
> At line 143 of xanex_dipole.f90 i found :
> aux(1:nrc) = rgrid(xiabs)%r(1:nrc) * &
> 
> And at line 68 of  gen_us_dj.f90 i found:
> 
> gk (1,ig) = xk (1, ik) + g(1, iig)
> 
> Thanks ti help me 
> Dearly Lorenzo 
> 
>> Il giorno 25 mag 2016, alle ore 09:28, Paolo Giannozzi <p.giannozzi at gmail.com> ha scritto:
>> 
>> 1. is it reproducible on other machines?
>> 2. what is there at line 68 of gen_us_dj.f90 and line 143 of xanes_dipole.f90?
>> 
>> Paolo
>> 
>>> On Tue, May 24, 2016 at 6:48 PM, 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
>>> 
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>> 
>> 
>> 
>> -- 
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> 
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