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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--
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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