[QE-users] Problem implementing Exact exchange part in HSE calculation

[Michal Krompiec]

Dear Nawaf,
You may be running out of memory. Try setting ecutfock=ecutwfc (or, at
most, 2*ecutwfc).
Best,
Michal Krompiec
Merck

On Sun, Jul 5, 2020 at 11:58 AM Nawaf A <iamnawafa at gmail.com> wrote:

> Dear QE users.
> I am trying to do an HSE calculation of 47 atoms (with 1 defect)
> calculation, but the calculations stop after the PBE calculation. The
> calculations run through the entire allotted time  without printing any
> output for the ACE calculation, I think the ACE calculation is not getting
> started,
>
> The output file end like this,
>
>      EXX grid:   205417 G-vectors     FFT dimensions: (  75,  75,  75)
> Application 1125244 exit codes: 139
> Application 1125244 resources: utime ~129264s, stime ~216344s, Rss ~60976,
> inblocks ~912, outblocks ~0
>
>
> The calculation is flagging this error,
>
> pw.x               000000002027105D  us_exx_mp_addusxx         215
> us_exx.f90
> pw.x               00000000200C6956  exx_mp_vexx_k_           2046  exx.f90
> pw.x               00000000201078C4  exx_mp_vexx_             1385  exx.f90
> pw.x               0000000020107F95  exx_mp_aceinit_k_        5498  exx.f90
> pw.x               000000002010921A  exx_mp_aceinit_          5333  exx.f90
> pw.x               0000000020010D0D  electrons_                183
> electrons.f90
> pw.x               00000000201FA364  run_pwscf_                116
> run_pwscf.f90
> pw.x               000000002000E86A  MAIN__                     70
> pwscf.f90
> pw.x               000000002000E6BE  Unknown               Unknown  Unknown
> libc.so.6          00002AAAB79D96E5  Unknown               Unknown  Unknown
> pw.x               000000002000E5C9  Unknown               Unknown  Unknown
> _pmiu_daemon(SIGCHLD): [NID 00190] [c0-0c2s15n2] [Mon Jun 22 21:49:28
> 2020] PE RANK 3 exit signal Segmentation fault
> _pmiu_daemon(SIGCHLD): [NID 00191] [c0-0c2s15n3] [Mon Jun 22 21:49:28
> 2020] PE RANK 44 exit signal Segmentation fault
>
>  I tried tweaking inputs and resources for the calculation is also well
> met, Is it a compiler issue? Where am I going wrong?
>
>
>
> Best regards
> *Nawaf *
> MSc-PhD'18
> Dept. of Energy Science & Engineering
> IIT Bombay
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200705/b2f11045/attachment.html>