Yes! Il mar 9 lug 2019, 13:39 Michal Krompiec <[email protected]> ha scritto:
> 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 <[email protected]> > 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 < >> [email protected]> 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 <[email protected]> >>> 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 [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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