[QE-developers] pp.x segfaults when writing ELF, depending on cutoffs

[MARTINEZ-CANALES Miguel]

Dear QE developers,

I’ve found a reproducible segmentation fault when running pp.x to compute ELF. When running the attached input with QE 6.8 and 7.0 rc1, pp.x crashes after printing
"elf + US not fully implemented”
And right before "Writing data to file  sielf” with the following message:

[…]
     elf + US not fully implemented

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

Backtrace for this error:
#0  0x7f80a434bd21 in ???
#1  0x7f80a434aef5 in ???
#2  0x7f80a3fc420f in ???
#3  0x7f80a3ecf62a in ???
#4  0x7f80a463ee62 in ???
#5  0x559bc087b719 in __scatter_mod_MOD_gather_real_grid
        at /scratch/qe-6.8/FFTXlib/scatter_mod.f90:86
#6  0x559bc05163eb in punch_plot_
        at /scratch/qe-6.8/PP/src/punch_plot.f90:305
#7  0x559bc0505b60 in __pp_module_MOD_extract
        at /scratch/qe-6.8/PP/src/postproc.f90:227
#8  0x559bc0504f93 in pp
        at /scratch/qe-6.8/PP/src/postproc.f90:280
#9  0x559bc0504f93 in main
        at /scratch/qe-6.8/PP/src/postproc.f90:250
Segmentation fault (core dumped)


This happens, on either serial or parallel, on the following systems:
macOS 11.6.1 on Intel, macports GCC 10.3.0, OpenMPI 4.1.1, OpenBLAS 0.3.18 & FFTW 3.3.10
Ubuntu 20.04.3 on Intel, Ubuntu’s GCC 9.3.0, OpenMPI 4.0.3, OpenBLAS 0.3.8 & FFTW 3.3.8

The input works fine with QE 6.6 & 6.7MaX. For some reason, some values of ecutwfc/ecutrho work, and the ELF file is written (correctly?).

Works on the Mac:
ecutwfc=18
ecutwfc=30, ecutrho=240

Works on Ubuntu:
ecutwfc=30, ecutrho=300

I ignore what’s going on.

########  si.scf.in  ########
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='si'
    pseudo_dir = './'
    outdir='./tmp/'
 /
 &system
    ibrav= 2, celldm(1)= 10.2, nat= 2, ntyp= 1,
    ecutwfc = 30.0, ecutrho = 240.0
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Si  28.086   Si.pz-vbc.UPF
ATOMIC_POSITIONS alat
 Si 0.00 0.00 0.00
 Si 0.25 0.25 0.25
K_POINTS automatic
 8 8 8   1 1 1


########  si.pp_elf.in  ########
 &inputpp
    prefix  = 'si'
    outdir = './tmp/'
    filplot = 'sielf'
    plot_num= 8
 /
 &plot
    nfile = 1
    filepp(1) = 'sielf'
    weight(1) = 1.0
    iflag = 3
    output_format = 5
    fileout = 'si.elf.xsf'
 /

Regards,

Miguel

----------------------------------------
Dr. Miguel Martinez Canales
  School of Physics & Astronomy
  The University of Edinburgh
  James Clerk Maxwell Building
  Peter Guthrie Tait Road
  Edinburgh EH9 3FD (UK)
Tlf:  +44 131 650 5680
Pronouns: He/Him
----------------------------------------

The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336. Is e buidheann carthannais a th’ ann an Oilthigh Dhùn Èideann, clàraichte an Alba, àireamh clàraidh SC005336.