[QE-users] QE6.8 and QE6.8 with Libxc.5.1.5 install and run errors

[Paolo Giannozzi]

... compilation with or without OpenMP activated, OpenMP threads
4.  Do tests in test-suite give the same problem?

On Thu, Jul 22, 2021 at 12:17 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> Hello Hong
>
>    1. which intel compiler version are you using? how did you compile the
>    code, did you specify any compilation option by hand?
>    2. can you provide the full input and pseudopotential that cause the
>    error
>    3. can you provide the full details of the code executio, number of
>    CPUs, pools, scripts use to run the codes,...
>
> regards
>
> --
> Lorenzo Paulatto - Paris
> On Jul 21 2021, at 10:40 pm, Hong Tang <tanghong992 at gmail.com> wrote:
>
> Dear Fabrizio and Paolo,
>
> The issue is still there.
>
> I installed Qe6.7 and 6.8 with libxc.5.1.5 with intel compiler. I think
> the installations look good. I got those .x  files in the bin folder.
>
> Both versions are good when run pw.x for "scf" with the silicon example.
> However, both failed for "nscf" runs, even with the pbe functional. the
> errors below:
>  ]$  /home/hongtang/QE68_Libxc_intel/qe-6.8/bin/pw.x -inp Si.1.nscf.in
> <https://link.getmailspring.com/link/49373924-CD7B-44BD-AF56-9EB9AF900981@getmailspring.com/0?redirect=http%3A%2F%2FSi.1.nscf.in&recipient=cC5naWFubm96emlAZ21haWwuY29t> >
> Si.1.nscf.out
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        Source
>
> pw.x               0000000001A701C4  Unknown               Unknown  Unknown
> libpthread-2.17.s  00002AAAAFAF7630  Unknown               Unknown  Unknown
> libiomp5.so        00002AAAAF83A8E0  Unknown               Unknown  Unknown
> libiomp5.so        00002AAAAF83D1CC  Unknown               Unknown  Unknown
> pw.x               0000000001AB753B  Unknown               Unknown  Unknown
> pw.x               0000000001075181  Unknown               Unknown  Unknown
> pw.x               000000000102353A  Unknown               Unknown  Unknown
> pw.x               0000000001090AAD  Unknown               Unknown  Unknown
> pw.x               000000000107E747  Unknown               Unknown  Unknown
> pw.x               0000000001025976  Unknown               Unknown  Unknown
> pw.x               00000000009C6A35  qexsd_module_mp_q         295
>  qexsd.f90
> pw.x               000000000055A0E4  read_conf_from_fi          48
>  read_conf_from_file.f90
> pw.x               000000000049D6E8  iosys_                   1480
>  input.f90
> pw.x               0000000000582643  run_pwscf_                101
>  run_pwscf.f90
> pw.x               0000000000409CF1  MAIN__                     85
>  pwscf.f90
> pw.x               0000000000409B5E  Unknown               Unknown  Unknown
> libc-2.17.so
> <https://link.getmailspring.com/link/49373924-CD7B-44BD-AF56-9EB9AF900981@getmailspring.com/1?redirect=http%3A%2F%2Flibc-2.17.so&recipient=cC5naWFubm96emlAZ21haWwuY29t>
>     00002AAAAFD26555  __libc_start_main     Unknown  Unknown
> pw.x               0000000000409A69  Unknown               Unknown  Unknown
>
>
>
> Please help.
>
> Hong
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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