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

Muhammad Zafar zafartariq2003 at yahoo.com
Sun Jan 31 16:35:19 CET 2016


Dear allI 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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