[Pw_forum] Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

[nicola varini]

Dear Muhammad,
I compiled qe-5.3 with gfortran-4.8, mpich-3.04, gcc-4.8, and fftw-3.3.4

I was able to run your script without problem.
My suspect is that you've some problems with fft interface.
Did you specify -D__FFTW3 in the DFLAGS?
How do you link the fftw library?

Nicola



On 01/31/2016 04:35 PM, Muhammad Zafar wrote:
> Dear all
> I am facing some strange problem about all versions from 5.0 to 5.3.0 
> of Quantum Espresso. I serached archievs at pwscf forum but could not 
> solve this problem.
> I am using Fedora GNU Fortran (GCC) 4.8.3 20140911 (Red Hat 
> 4.8.3-7).This error also appears for parallel and serial executions.
> The error is
>
> iteration #  1     ecut=    30.00 Ry     beta=0.30
>      Davidson diagonalization with overlap
>      ethr =  1.00E-02,  avg # of iterations =  3.3
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
>
> Backtrace for this error:
> #0  0x411ECDD3
> #1  0x411ED498
> #2  0x400003FF
> #3  0x410C39A9
> #4  0x4101A844
> #5  0x4101A964
> #6  0x41018163
> #7  0x4101D7CA
> #8  0x4101D283
> #9  0x4101D7CA
> #10  0x4101D283
> #11  0x410BDCBB
> #12  0x823ED22 in __fft_scalar_MOD_cfft3d at fft_scalar.f90:1280
> #13  0x823CA91 in fwfft_x_ at fft_interfaces.f90:222
> #14  0x81E5CE3 in interpolate_ at interpolate.f90:75
> #15  0x815372B in sum_band_ at sum_band.f90:142
> #16  0x8088D55 in electrons_scf_ at electrons.f90:486
> #17  0x808E586 in electrons_ at electrons.f90:132
> #18  0x804D804 in run_pwscf_ at run_pwscf.f90:90
> #19  0x804D537 in pwscf at pwscf.f90:30
> #20  0x48ED8962
> *
> *
> *I perform calculations for different lattice constants from 10.1170 
> to 11.7170 with difference of 0.1 ( i.e 10.2170 10.3170 10.4170 
> 10.5170 10.6170 10.7170...and so on). Above error appear for 10.5170, 
> 106170, 10.8170,  and upto 11.2170  ) the rest values executes without 
> any error.*
>  The input file is
>
>  &CONTROL
>     calculation='scf',
>     prefix ='VSe'
>     tstress=.t.,tprnfor=.t.,
>     outdir='/home/zafar/Pwscf/scratch',
> pseudo_dir='/home/zafar/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS'
>     verbosity='high'
> /
> &SYSTEM
>     ibrav= 2  ,
>     celldm(1)= 10.5170,
>     nat= 2, ntyp= 2,
>     ecutwfc=30.0,
>     ecutrho     = 200.0
> /
> &ELECTRONS
>     mixing_mode = 'plain'
>  diagonalization='david'
>     mixing_beta = 0.3
>     conv_thr =  1.0d-8
> /
> ATOMIC_SPECIES
>  Zn   65.409  Zn.pbe-nc.UPF
>  Se   78.960  Se.pbe-n-nc.UPF
> ATOMIC_POSITIONS crystal
>  Zn  0.000  0.000  0.000
>  Se  0.250  0.250  0.250
> K_POINTS {automatic}
> 9 9 9 0 0 0
>
> Hope that some one will help me..
>
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
>
>
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> Pw_forum at pwscf.org
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-- 
Nicola Varini, PhD

Scientific IT and Application Support (SCITAS)
Theory and simulation of materials (THEOS)
ME B2 464 (Bâtiment ME)
Station 1
CH-1015 Lausanne
+41 21 69 31332
http://scitas.epfl.ch

Nicola Varini

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