Hi Fabrizio, Thanks. Do you mean replacing this: (lines 466-475) IF(DoLoc) then !$omp parallel do collapse(3) default(shared) firstprivate(npol,nrxxs,nkqs,ibnd_buff_start,ibnd_buff_end) private(ir,ibnd,ikq,ipol) DO ikq=1,SIZE(locbuff,3) DO ibnd=1, x_nbnd_occ DO ir=1,nrxxs*npol locbuff(ir,ibnd,ikq)=0.0_DP ENDDO ENDDO ENDDO ELSE
with the following: IF(DoLoc) then IF(gamma_only) then !$omp parallel do collapse(3) default(shared) firstprivate(npol,nrxxs,nkqs,ibnd_buff_start,ibnd_buff_end) private(ir,ibnd,ikq,ipol) DO ikq=1,SIZE(locbuff,3) DO ibnd=1, x_nbnd_occ DO ir=1,nrxxs*npol locbuff(ir,ibnd,ikq)=0.0_DP ENDDO ENDDO ENDDO END IF ELSE ? On Tue, 9 Jul 2019 at 11:37, Fabrizio Ferrari <ferrariruffino...@gmail.com> wrote: > Hello, > 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. > > Fabrizio > > On Tue, Jul 9, 2019 at 12:27 PM Michal Krompiec <michal.kromp...@gmail.com> > wrote: > >> 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. >> 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. >> Switching off assume_isolated also didn't help. >> >> from stdout: >> >> forrtl: severe (174): SIGSEGV, segmentation fault occurred >> Image PC Routine Line Source >> pw.x 00000000056A6D8D Unknown Unknown >> Unknown >> libpthread-2.17.s 00002AC70727E5E0 Unknown Unknown >> Unknown >> pw.x 00000000005B3618 Unknown Unknown >> Unknown >> pw.x 00000000005AE060 Unknown Unknown >> Unknown >> pw.x 000000000040ADFD Unknown Unknown >> Unknown >> pw.x 000000000059D83D Unknown Unknown >> Unknown >> pw.x 00000000004086C9 Unknown Unknown >> Unknown >> pw.x 000000000040851E Unknown Unknown >> Unknown >> libc-2.17.so 00002AC7077AEC05 __libc_start_main Unknown >> Unknown >> pw.x 0000000000408429 Unknown Unknown >> Unknown >> forrtl: severe (174): SIGSEGV, segmentation fault occurred >> >> Last few lines of the log file: >> >> convergence has been achieved in 9 iterations >> >> Using localization algorithm with threshold: 0.50D-02 >> >> Using ACE for calculation of exact exchange >> >> EXX grid: 1427071 G-vectors FFT dimensions: ( 90, 90, 375) >> >> NBands = 15 nks = 1 nkqs = 9 >> Canonical Orbitals >> >> Any suggestions? >> >> Thanks, >> Michal >> >> >> On Mon, 8 Jul 2019 at 13:27, Michal Krompiec <michal.kromp...@gmail.com> >> wrote: >> >>> Hello, >>> 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. >>> I'm using SG15 norm-conserving pseudopotentials. >>> This is the error message: >>> >>> Program received signal SIGSEGV: Segmentation fault - invalid memory >>> reference. >>> >>> Backtrace for this error: >>> >>> Backtrace for this error: >>> #0 0x2ba41caf6607 in ??? >>> #1 0x2ba41caf586d in ??? >>> #2 0x2ba41d9d5fdf in ??? >>> #1 0x2ba41caf586d in ??? >>> #2 0x2ba41d9d5fdf in ??? >>> #3 0x481031 in __exx_MOD_exxinit._omp_fn.41 >>> at >>> /home/hpcadmin/Cluster-packages/Apps/QE/q-e-qe-6.4-rc/PW/src/exx.f90:471 >>> >>> >>> And this is the input file: >>> &CONTROL >>> nstep = 150 >>> prefix = 'pz' >>> calculation = 'scf' >>> / >>> &SYSTEM >>> ecutwfc = 60 >>> ecutrho = 240 >>> occupations = 'smearing' >>> degauss = 0.03 >>> smearing = 'marzari-vanderbilt' >>> assume_isolated = '2D' >>> ntyp = 3 >>> nat = 10 >>> ibrav = 0 >>> vdw_corr='dft-d3' >>> nosym = .true. >>> input_dft = 'hse' >>> localization_thr = 0.005 >>> >>> / >>> &ELECTRONS >>> electron_maxstep = 1000 >>> mixing_mode = 'plain' >>> mixing_beta = 0.3 >>> mixing_ndim = 10 >>> / >>> &IONS >>> ion_dynamics = 'bfgs' >>> / >>> >>> ATOMIC_SPECIES >>> H 1 H_ONCV_PBE-1.0.upf >>> C 12 C_ONCV_PBE-1.0.upf >>> N 14 N_ONCV_PBE-1.0.upf >>> >>> K_POINTS automatic >>> 3 3 1 0 0 0 >>> >>> CELL_PARAMETERS angstrom >>> 9.45000000000000 0.00000000000000 0.0 >>> 0.00000000000000 8.90954544295050 0.0 >>> 0.00000000000000 0.00000000000000 40.0 >>> >>> ATOMIC_POSITIONS angstrom >>> N 3.220157348 4.070243213 7.161850862 >>> C 2.057591707 4.250681378 7.817575738 >>> C 4.333273229 4.171146830 7.913403134 >>> C 2.009345068 4.525337360 9.193044239 >>> C 4.285082283 4.446195607 9.288766365 >>> N 3.122476937 4.626559339 9.944547282 >>> H 1.139008253 4.174089393 7.227702259 >>> H 5.290517910 4.028527369 7.402554504 >>> H 1.052120461 4.668162403 9.703968061 >>> H 5.203598139 4.523590493 9.878655120 >>> >>> >>> I would be grateful for any suggestions. In the meantime, we are >>> upgrading to 6.4.1 to see if this helps. >>> >>> Best regards, >>> >>> Michal Krompiec >>> >>> Merck KGaA, Darmstadt, Germany & University of Southampton >>> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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