<div dir="ltr"><div><div>Dear Paolo,<br></div> 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.<br></div>The complete error message is as below,<br><br><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image PC Routine Line Source</div><div>pw.x 0000000000DA3601 Unknown Unknown Unknown</div><div>pw.x 0000000000DA1D57 Unknown Unknown Unknown</div><div>pw.x 0000000000CA2084 Unknown Unknown Unknown</div><div>pw.x 0000000000CA1E96 Unknown Unknown Unknown</div><div>pw.x 0000000000C24E24 Unknown Unknown Unknown</div><div>pw.x 0000000000C2C30D Unknown Unknown Unknown</div><div>libpthread.so.0 00007FE5AD985850 Unknown Unknown Unknown</div><div>pw.x 00000000005DF534 us_exx_mp_addusxx 246 us_exx.f90</div><div>pw.x 0000000000D59813 Unknown Unknown Unknown</div><div>pw.x 0000000000D32F55 Unknown Unknown Unknown</div><div>pw.x 0000000000D13C0F Unknown Unknown Unknown</div><div>pw.x 00000000005E24A4 us_exx_mp_addusxx 244 us_exx.f90</div><div>pw.x 0000000000485B63 exx_mp_vexx_k_ 1913 exx.f90</div><div>pw.x 00000000004D4712 exx_mp_vexx_ 1252 exx.f90</div><div>pw.x 00000000004D4E2D exx_mp_aceinit_k_ 5431 exx.f90</div><div>pw.x 00000000004D5CBD exx_mp_aceinit_ 5236 exx.f90</div><div>pw.x 00000000004E1542 exx_mp_exxinit_ 1121 exx.f90</div><div>pw.x 000000000040A69C electrons_ 175 electrons.f90</div><div>pw.x 000000000057FD15 run_pwscf_ 99 run_pwscf.f90</div><div>pw.x 0000000000408770 MAIN__ 56 pwscf.f90</div><div>pw.x 000000000040849E Unknown Unknown Unknown</div><div>libc.so.6 00007FE5AD39FC36 Unknown Unknown Unknown</div><div>pw.x 00000000004083A9 Unknown Unknown Unknown<br><br></div><div>The whole input is as below,<br><br>&control<br> calculation = 'scf'<br> prefix = "VG",<br> outdir = "./TMP/",<br> pseudo_dir='./'<br> /<br> &system<br> ibrav = 0<br> nat = 14,<br> ntyp = 3,<br> occupations = 'smearing'<br> smearing = 'cold'<br> degauss = 0.002<br> ecutwfc = 30.0<br> ecutrho = 240.0<br> nbnd = 40<br> nspin = 2<br> starting_magnetization (1) = 0.7,<br> starting_magnetization (2) = -0.7<br> input_dft='hse'<br> nqx1 = 1<br> nqx2 = 6<br> nqx3 = 1<br>/<br> &electrons<br> mixing_mode = "local-TF"<br> mixing_beta = 0.3<br> / <br>ATOMIC_SPECIES<br>C1 12.0107 C.pbe-van_ak.UPF<br>C2 12.0107 C.pbe-van_ak.UPF<br>H 1.00794 H.pbe-van_ak.UPF <br>ATOMIC_POSITIONS angstrom<br><div>C1 16.417155648 0.614975181 5.000000000</div><div>C1 17.106545520 1.844663780 5.000000000</div><div>C1 14.257578740 1.844540987 5.000000000</div><div>C1 14.970503073 0.614895635 5.000000000</div><div>C1 12.106841636 0.614811511 5.000000000</div><div>C1 12.822027350 1.844486441 5.000000000</div><div>C2 9.957963482 1.844486821 5.000000000</div><div>C2 10.673131437 0.614811794 5.000000000</div><div>C2 7.809508845 0.614896684 5.000000000</div><div>C2 8.522433878 1.844541990 5.000000000</div><div>C2 5.673458681 1.844665254 5.000000000</div><div>C2 6.362849697 0.614976525 5.000000000</div><div>H 18.203692821 1.844793503 5.000000000</div><div>H 4.576309198 1.844794987 5.000000000</div>K_POINTS automatic<br>1 96 1 0 0 0<br>CELL_PARAMETERS angstrom<br>25 0 0<br>0 2.459333174 0<br>0 0 15<br><br></div><div>Best regards,<br></div><div>Hongsheng Liu<br></div><br></div><div class="gmail_extra"><br><div class="gmail_quote">2017-06-12 16:03 GMT+02:00 Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">On Fri, Jun 9, 2017 at 5:12 PM, Hongsheng Liu <<a href="mailto:lhs.happy2007@gmail.com">lhs.happy2007@gmail.com</a>> wrote:<br>
<br>
> I'm trying to do a HSE scf calculation for graphene nanoribbon with PWSCF<br>
> v6.1. I can succeed with 64 K points along the periodic direction. But when<br>
> I increase the K points to 96, the job failed with an error as below,<br>
> 'forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>
> Image PC Routine Line Source<br>
> pw.x 0000000000DA3601 Unknown Unknown Unknown<br>
> .........<br>
<br>
</span>any significant information hidden in the ........ ? sometimes tha<br>
traceback contains the place and line where the error has occurred<br>
<span class=""><br>
> And I am sure that the memory is enough.<br>
<br>
</span>How can you be that sure?<br>
<span class=""><br>
> My input is as below,<br>
<br>
</span>you input is not complete so it i snot very useful.<br>
<span class="HOEnZb"><font color="#888888"><br>
Paolo<br>
--<br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone <a href="tel:%2B39-0432-558216" value="+390432558216">+39-0432-558216</a>, fax <a href="tel:%2B39-0432-558222" value="+390432558222">+39-0432-558222</a><br>
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</font></span></blockquote></div><br></div>