<div dir="ltr"><div dir="ltr">Apparently an extension to ELF included in v.6.8 broke case nspin=1:<div><div> <a href="https://gitlab.com/QEF/q-e/-/merge_requests/1672" target="_blank">https://gitlab.com/QEF/q-e/-/merge_requests/1672</a><br></div></div><div>Note that ELF may or may not work, beyond the specific case, because there are no tests for it.</div><div><br></div><div>Paolo</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Dec 9, 2021 at 10:43 AM MARTINEZ-CANALES Miguel <<a href="mailto:Miguel.Martinez@ed.ac.uk" target="_blank">Miguel.Martinez@ed.ac.uk</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear QE developers,<br>
<br>
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<br>
"elf + US not fully implemented”<br>
And right before "Writing data to file sielf” with the following message:<br>
<br>
[…]<br>
elf + US not fully implemented<br>
<br>
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.<br>
<br>
Backtrace for this error:<br>
#0 0x7f80a434bd21 in ???<br>
#1 0x7f80a434aef5 in ???<br>
#2 0x7f80a3fc420f in ???<br>
#3 0x7f80a3ecf62a in ???<br>
#4 0x7f80a463ee62 in ???<br>
#5 0x559bc087b719 in __scatter_mod_MOD_gather_real_grid<br>
at /scratch/qe-6.8/FFTXlib/scatter_mod.f90:86<br>
#6 0x559bc05163eb in punch_plot_<br>
at /scratch/qe-6.8/PP/src/punch_plot.f90:305<br>
#7 0x559bc0505b60 in __pp_module_MOD_extract<br>
at /scratch/qe-6.8/PP/src/postproc.f90:227<br>
#8 0x559bc0504f93 in pp<br>
at /scratch/qe-6.8/PP/src/postproc.f90:280<br>
#9 0x559bc0504f93 in main<br>
at /scratch/qe-6.8/PP/src/postproc.f90:250<br>
Segmentation fault (core dumped)<br>
<br>
<br>
This happens, on either serial or parallel, on the following systems:<br>
macOS 11.6.1 on Intel, macports GCC 10.3.0, OpenMPI 4.1.1, OpenBLAS 0.3.18 & FFTW 3.3.10<br>
Ubuntu 20.04.3 on Intel, Ubuntu’s GCC 9.3.0, OpenMPI 4.0.3, OpenBLAS 0.3.8 & FFTW 3.3.8<br>
<br>
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?).<br>
<br>
Works on the Mac:<br>
ecutwfc=18<br>
ecutwfc=30, ecutrho=240<br>
<br>
Works on Ubuntu:<br>
ecutwfc=30, ecutrho=300<br>
<br>
I ignore what’s going on.<br>
<br>
######## <a href="http://si.scf.in" rel="noreferrer" target="_blank">si.scf.in</a> ########<br>
&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='si'<br>
pseudo_dir = './'<br>
outdir='./tmp/'<br>
/<br>
&system<br>
ibrav= 2, celldm(1)= 10.2, nat= 2, ntyp= 1,<br>
ecutwfc = 30.0, ecutrho = 240.0<br>
/<br>
&electrons<br>
conv_thr = 1.0d-8<br>
mixing_beta = 0.7<br>
/<br>
ATOMIC_SPECIES<br>
Si 28.086 Si.pz-vbc.UPF<br>
ATOMIC_POSITIONS alat<br>
Si 0.00 0.00 0.00<br>
Si 0.25 0.25 0.25<br>
K_POINTS automatic<br>
8 8 8 1 1 1<br>
<br>
<br>
######## <a href="http://si.pp_elf.in" rel="noreferrer" target="_blank">si.pp_elf.in</a> ########<br>
&inputpp<br>
prefix = 'si'<br>
outdir = './tmp/'<br>
filplot = 'sielf'<br>
plot_num= 8<br>
/<br>
&plot<br>
nfile = 1<br>
filepp(1) = 'sielf'<br>
weight(1) = 1.0<br>
iflag = 3<br>
output_format = 5<br>
fileout = 'si.elf.xsf'<br>
/<br>
<br>
Regards,<br>
<br>
Miguel<br>
<br>
----------------------------------------<br>
Dr. Miguel Martinez Canales<br>
School of Physics & Astronomy<br>
The University of Edinburgh<br>
James Clerk Maxwell Building<br>
Peter Guthrie Tait Road<br>
Edinburgh EH9 3FD (UK)<br>
Tlf: +44 131 650 5680<br>
Pronouns: He/Him<br>
----------------------------------------<br>
<br>
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.<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>