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
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