[Pw_forum] segmentation fault XSpectra and GIPAW

Lorenzo Paulatto lorenzo.paulatto at impmc.upmc.fr
Tue Sep 20 11:48:09 CEST 2016


One more try: in xanes_dipole.f90, around line 144, change this assignment:
        aux(1:nrc) = rgrid(xiabs)%r(1:nrc) * &
                     paw_recon(xiabs)%aephi(ip)%psi(1:nrc) * &
                     core_wfn(1:nrc)

to a do loop:

        DO is = 1,nrc
        aux(is) = rgrid(xiabs)%r(is) * &
                     paw_recon(xiabs)%aephi(ip)%psi(is) * &
                     core_wfn(is)
        ENDDO

On 19 September 2016 at 21:08, Lori 91 <lorechimica91 at hotmail.it> wrote:

> Dear Lorenzo
> I replaced  Real(dp), Intent(in) :: y(:),x(:) with  Real(dp), Intent(in)
> :: y(n),x(n) and recompiled xspectra but the problem it’s the same i found
> segmentation fault.
> Thanks to help me with this problem
> dearly
> lorenzo
>
> Il giorno 19 set 2016, alle ore 16:37, Lori 91 <lorechimica91 at hotmail.it>
> ha scritto:
>
> 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
> Lorenzo
>
>
> Il giorno 19 set 2016, alle ore 14:36, Lorenzo Paulatto <
> 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(:)
> 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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-- 
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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