[QE-users] segfault with HSE06

[Michal Krompiec]

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.krompiec at 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
>
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