[QE-users] segfault with HSE06

[Fabrizio Ferrari]

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.krompiec at 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.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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