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

[Lorenzo Paulatto]

Hello Hong
which intel compiler version are you using? how did you compile the code, did you specify any compilation option by hand?

can you provide the full input and pseudopotential that cause the error

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=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) > 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=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D) 00002AAAAFD26555 __libc_start_main Unknown Unknown
> pw.x 0000000000409A69 Unknown Unknown Unknown
>
>
> Please help.
>
> Hong
>
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