[Pw_forum] scf error with HSE

[Hongsheng Liu]

Dear Paolo,
  Thank you for your answer. Now I paste the whole error message and the
input file. But I don't think any significant information hidden in the
......After submitting the job, I watched the memory used all the time, the
maximum memory used is about half of the maximum in the server.
The complete error message is as below,

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image              PC                Routine            Line        Source
pw.x               0000000000DA3601  Unknown               Unknown  Unknown
pw.x               0000000000DA1D57  Unknown               Unknown  Unknown
pw.x               0000000000CA2084  Unknown               Unknown  Unknown
pw.x               0000000000CA1E96  Unknown               Unknown  Unknown
pw.x               0000000000C24E24  Unknown               Unknown  Unknown
pw.x               0000000000C2C30D  Unknown               Unknown  Unknown
libpthread.so.0    00007FE5AD985850  Unknown               Unknown  Unknown
pw.x               00000000005DF534  us_exx_mp_addusxx         246
 us_exx.f90
pw.x               0000000000D59813  Unknown               Unknown  Unknown
pw.x               0000000000D32F55  Unknown               Unknown  Unknown
pw.x               0000000000D13C0F  Unknown               Unknown  Unknown
pw.x               00000000005E24A4  us_exx_mp_addusxx         244
 us_exx.f90
pw.x               0000000000485B63  exx_mp_vexx_k_           1913  exx.f90
pw.x               00000000004D4712  exx_mp_vexx_             1252  exx.f90
pw.x               00000000004D4E2D  exx_mp_aceinit_k_        5431  exx.f90
pw.x               00000000004D5CBD  exx_mp_aceinit_          5236  exx.f90
pw.x               00000000004E1542  exx_mp_exxinit_          1121  exx.f90
pw.x               000000000040A69C  electrons_                175
 electrons.f90
pw.x               000000000057FD15  run_pwscf_                 99
 run_pwscf.f90
pw.x               0000000000408770  MAIN__                     56
 pwscf.f90
pw.x               000000000040849E  Unknown               Unknown  Unknown
libc.so.6          00007FE5AD39FC36  Unknown               Unknown  Unknown
pw.x               00000000004083A9  Unknown               Unknown  Unknown

The whole input is as below,

&control
    calculation = 'scf'
    prefix         = "VG",
    outdir         = "./TMP/",
    pseudo_dir='./'
 /
 &system
    ibrav = 0
    nat = 14,
    ntyp = 3,
    occupations = 'smearing'
    smearing = 'cold'
    degauss = 0.002
    ecutwfc = 30.0
    ecutrho = 240.0
    nbnd    = 40
    nspin   = 2
    starting_magnetization (1) = 0.7,
    starting_magnetization (2) = -0.7
    input_dft='hse'
    nqx1 = 1
    nqx2 = 6
    nqx3 = 1
/
 &electrons
    mixing_mode = "local-TF"
    mixing_beta = 0.3
 /
ATOMIC_SPECIES
C1 12.0107 C.pbe-van_ak.UPF
C2 12.0107 C.pbe-van_ak.UPF
H 1.00794 H.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
C1      16.417155648   0.614975181   5.000000000
C1      17.106545520   1.844663780   5.000000000
C1      14.257578740   1.844540987   5.000000000
C1      14.970503073   0.614895635   5.000000000
C1      12.106841636   0.614811511   5.000000000
C1      12.822027350   1.844486441   5.000000000
C2       9.957963482   1.844486821   5.000000000
C2      10.673131437   0.614811794   5.000000000
C2       7.809508845   0.614896684   5.000000000
C2       8.522433878   1.844541990   5.000000000
C2       5.673458681   1.844665254   5.000000000
C2       6.362849697   0.614976525   5.000000000
H       18.203692821   1.844793503   5.000000000
H        4.576309198   1.844794987   5.000000000
K_POINTS automatic
1 96 1 0 0 0
CELL_PARAMETERS angstrom
25 0 0
0 2.459333174 0
0 0 15

Best regards,
Hongsheng Liu


2017-06-12 16:03 GMT+02:00 Paolo Giannozzi <p.giannozzi at gmail.com>:

> On Fri, Jun 9, 2017 at 5:12 PM, Hongsheng Liu <lhs.happy2007 at gmail.com>
> wrote:
>
> > I'm trying to do a HSE scf calculation for graphene nanoribbon with PWSCF
> > v6.1. I can succeed with 64 K points along the periodic direction. But
> when
> > I increase the K points to 96, the job failed with an error as below,
> > 'forrtl: severe (174): SIGSEGV, segmentation fault occurred
> > Image              PC                Routine            Line
> Source
> > pw.x               0000000000DA3601  Unknown               Unknown
> Unknown
> > .........
>
> any significant information hidden in the ........ ? sometimes tha
> traceback contains the place and line where the error has occurred
>
> >   And I am sure that the memory is enough.
>
> How can you be that sure?
>
> > My input is as below,
>
> you input is not complete so it i snot very useful.
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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