[Pw_forum] Segmentation Fault in Subroutine divide_class.f90

Surender surender_kumar at iitb.ac.in
Tue Dec 15 12:04:10 CET 2015


Dear All,

I am trying to run the following input file using QE-5.1.2 (compiled with
Intel Compilers + Intel MKL + FFTW + OpenMPI) and running on Fedora 17
(64-bit)

//================================//

&control
    prefix='nias'
    calculation = 'scf'
    restart_mode='from_scratch'
    verbosity='high'
    pseudo_dir = './'
    outdir='./tmp'
    tprnfor=.true.
    tstress=.true.
/
&system
    ibrav= 0
    celldm(1)=6.8067935
    nat= 4
    ntyp= 2
!   nosym=.true.
    ecutwfc=50.0
    ecutrho=500.0
    occupations='smearing'
    smearing='mv'
    degauss=0.005
/
&electrons
    mixing_beta = 0.5
    conv_thr = 1.0D-08
/
ATOMIC_SPECIES
 Ni  10.0  Ni.pbe-n-rrkjus_psl.0.1.UPF
 As  10.0  As.pbe-n-rrkjus_psl.0.2.UPF
ATOMIC_POSITIONS crystal
 Ni   0.000000   0.000000   0.000000
 Ni   0.000000   0.000000   0.500000
 As   0.333333   0.666667   0.250000
 As   0.666667   0.333333   0.750000
K_POINTS automatic
 10 10 10 1 1 1
CELL_PARAMETERS alat
  1.000000   0.000000   0.000000
 -0.500000   0.866025   0.000000
  0.000000   0.000000   1.390616

//================================//

Unfortunately, QE crashes with segmentation fault in subroutine
divide_class.f90, for exact message see the attached scf.out file. I tried
the same input file with QE-5.2.0 and QE-5.2.1 as well but received the
same error. To me, it appears to be related to symmetry because if I use
the flag nosym=true , pw.x works fine but takes too long to complete.
Please help.

Regards,
Surender Kumar
IIT Bombay, India
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