<div dir="ltr">Hi Fabrizio,<div>Thanks. Do you mean replacing this: (lines 466-475)</div><div> IF(DoLoc) then<br>!$omp parallel do collapse(3) default(shared) firstprivate(npol,nrxxs,nkqs,ibnd_buff_start,ibnd_buff_end) private(ir,ibnd,ikq,ipol)<br> DO ikq=1,SIZE(locbuff,3) <br> DO ibnd=1, x_nbnd_occ <br> DO ir=1,nrxxs*npol<br> locbuff(ir,ibnd,ikq)=0.0_DP<br> ENDDO<br> ENDDO<br> ENDDO<br> ELSE<br></div><div><br></div><div>with the following:</div><div><br></div><div> IF(DoLoc) then<br> IF(gamma_only) then<br>!$omp parallel do collapse(3) default(shared) firstprivate(npol,nrxxs,nkqs,ibnd_buff_start,ibnd_buff_end) private(ir,ibnd,ikq,ipol)<br> DO ikq=1,SIZE(locbuff,3) <br> DO ibnd=1, x_nbnd_occ <br> DO ir=1,nrxxs*npol<br> locbuff(ir,ibnd,ikq)=0.0_DP<br> ENDDO<br> ENDDO<br> ENDDO<br> END IF<br> ELSE<br></div><div><br></div><div>?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 9 Jul 2019 at 11:37, Fabrizio Ferrari <<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</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"><div dir="ltr"><div>Hello,</div><div> if you put the loop at line 467 of PW/src/exx.f90 inside an 'IF(gamma_only)', the segfault should disappear. I'm just checking if that is the only fix needed.</div><div><br></div><div>Fabrizio<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Jul 9, 2019 at 12:27 PM Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" target="_blank">michal.krompiec@gmail.com</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"><div dir="ltr">I got a similar segfault using a fresh installation of QE 6.4.1, on a different HPC, this time with Intel 2018 compilers and ELPA, with the same input file and pseudos (SG15) as previously. <div>I noticed that my molecule is a bit too high in the simulation cell (vs. the potential added by assume_isolated), but increasing the size of the cell in the Z direction changed nothing. </div><div>Switching off assume_isolated also didn't help. <br><div><br></div><div>from stdout:</div><div><br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br>Image PC Routine Line Source<br>pw.x 00000000056A6D8D Unknown Unknown Unknown<br>libpthread-2.17.s 00002AC70727E5E0 Unknown Unknown Unknown<br>pw.x 00000000005B3618 Unknown Unknown Unknown<br>pw.x 00000000005AE060 Unknown Unknown Unknown<br>pw.x 000000000040ADFD Unknown Unknown Unknown<br>pw.x 000000000059D83D Unknown Unknown Unknown<br>pw.x 00000000004086C9 Unknown Unknown Unknown<br>pw.x 000000000040851E Unknown Unknown Unknown<br><a href="http://libc-2.17.so" target="_blank">libc-2.17.so</a> 00002AC7077AEC05 __libc_start_main Unknown Unknown<br>pw.x 0000000000408429 Unknown Unknown Unknown<br>forrtl: severe (174): SIGSEGV, segmentation fault occurred<br></div><div><br></div><div>Last few lines of the log file:</div><div><br> convergence has been achieved in 9 iterations<br><br> Using localization algorithm with threshold: 0.50D-02<br><br> Using ACE for calculation of exact exchange<br><br> EXX grid: 1427071 G-vectors FFT dimensions: ( 90, 90, 375)<br><br> NBands = 15 nks = 1 nkqs = 9<br> Canonical Orbitals<br></div><div><br></div><div>Any suggestions?</div><div><br></div><div>Thanks,</div><div>Michal</div><div><br></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, 8 Jul 2019 at 13:27, Michal Krompiec <<a href="mailto:michal.krompiec@gmail.com" target="_blank">michal.krompiec@gmail.com</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"><div dir="ltr">Hello,<br><div>I'm getting a segmentation fault when trying to run a HSE06 SCF calculation in QE 6.4rc (built with gcc and OpenMPI). I got the same result regardless of number of OMP threads (1-2) or MPI processes, it is also not because I'm running out of memory. Increasing OMP_STACK_SIZE didn't help. </div><div>I'm using SG15 norm-conserving pseudopotentials. </div><div>This is the error message:</div><div><br></div><div>Program received signal SIGSEGV: Segmentation fault - invalid memory reference.<br><br>Backtrace for this error:<br><br>Backtrace for this error:<br>#0 0x2ba41caf6607 in ???<br>#1 0x2ba41caf586d in ???<br>#2 0x2ba41d9d5fdf in ???<br>#1 0x2ba41caf586d in ???<br>#2 0x2ba41d9d5fdf in ???<br>#3 0x481031 in __exx_MOD_exxinit._omp_fn.41<br> at /home/hpcadmin/Cluster-packages/Apps/QE/q-e-qe-6.4-rc/PW/src/exx.f90:471<br></div><div><br></div><div><br></div><div>And this is the input file:</div><div>&CONTROL<br> nstep = 150<br> prefix = 'pz'<br> calculation = 'scf'<br>/<br>&SYSTEM<br> ecutwfc = 60<br> ecutrho = 240<br> occupations = 'smearing'<br> degauss = 0.03<br> smearing = 'marzari-vanderbilt'<br> assume_isolated = '2D'<br> ntyp = 3<br> nat = 10<br> ibrav = 0<br> vdw_corr='dft-d3'<br> nosym = .true.<br> input_dft = 'hse'<br> localization_thr = 0.005<br><br>/<br>&ELECTRONS<br>electron_maxstep = 1000<br>mixing_mode = 'plain'<br>mixing_beta = 0.3<br>mixing_ndim = 10<br>/<br>&IONS<br>ion_dynamics = 'bfgs'<br>/<br><br>ATOMIC_SPECIES<br>H 1 H_ONCV_PBE-1.0.upf<br>C 12 C_ONCV_PBE-1.0.upf<br>N 14 N_ONCV_PBE-1.0.upf<br><br>K_POINTS automatic<br>3 3 1 0 0 0<br><br>CELL_PARAMETERS angstrom<br>9.45000000000000 0.00000000000000 0.0<br>0.00000000000000 8.90954544295050 0.0<br>0.00000000000000 0.00000000000000 40.0<br><br></div><div>ATOMIC_POSITIONS angstrom<br>N 3.220157348 4.070243213 7.161850862<br>C 2.057591707 4.250681378 7.817575738<br>C 4.333273229 4.171146830 7.913403134<br>C 2.009345068 4.525337360 9.193044239<br>C 4.285082283 4.446195607 9.288766365<br>N 3.122476937 4.626559339 9.944547282<br>H 1.139008253 4.174089393 7.227702259<br>H 5.290517910 4.028527369 7.402554504<br>H 1.052120461 4.668162403 9.703968061<br>H 5.203598139 4.523590493 9.878655120<br></div><div><br></div><div><br></div><div>I would be grateful for any suggestions. In the meantime, we are upgrading to 6.4.1 to see if this helps. </div><div><br>Best regards,</div><div><br></div><div>Michal Krompiec</div><div><br></div><div>Merck KGaA, Darmstadt, Germany & University of Southampton</div></div>
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