[QE-users] Compiling quantum espresso 7.0 with oneapi

[Paolo Giannozzi]

Which OneAPI version? The usual piece of advice applies: try to figure out
whether a newer (or older) compiler version fixes the problem. Just noticed
that the 2022.1 version of OneAPI is out.

Paolo

On Thu, Dec 23, 2021 at 10:45 AM LEUNG Clarence <liangxy123 at hotmail.com>
wrote:

> Dear QE users and developers,
>
>
>
> Recently, I compile the newest QE7.0 and QE6.8 with oneapi. However, error
> occur as follows:
>
>      iteration #  1     ecut=    75.00 Ry     beta= 0.10
>
>      Davidson diagonalization with overlap
>
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> Image              PC                Routine            Line
> Source
>
> pw.x               0000000001038FDA  Unknown               Unknown  Unknown
>
> libpthread-2.17.s  00002AAAB38B3630  Unknown               Unknown  Unknown
>
> libmpi.so.12.0.0   00002AAAB27FCBAC  Unknown               Unknown  Unknown
>
> libmpi.so.12.0.0   00002AAAB27FC7BA  Unknown               Unknown  Unknown
>
> libmpi.so.12.0.0   00002AAAB2399677  Unknown               Unknown  Unknown
>
> libmpi.so.12.0.0   00002AAAB222F9F2  Unknown               Unknown  Unknown
>
> libmpi.so.12.0.0   00002AAAB21FFACA  Unknown               Unknown  Unknown
>
> libmpi.so.12.0.0   00002AAAB22E2FEC  Unknown               Unknown  Unknown
>
> libmpi.so.12.0.0   00002AAAB239C239  MPI_Gatherv           Unknown  Unknown
>
> libmpifort.so.12.  00002AAAB1DD565F  MPI_GATHERV           Unknown  Unknown
>
> pw.x               0000000000E2FDED  mp_mp_mp_gatherv_        2252  mp.f90
>
> pw.x               0000000000B4CE47  cegterg_                  399
> cegterg.f90
>
> pw.x               000000000070AECD  diag_bands_IP_dia         719
> c_bands.f90
>
> pw.x               00000000007097E8  diag_bands_               289
> c_bands.f90
>
> pw.x               0000000000706943  c_bands_                  126
> c_bands.f90
>
> pw.x               00000000004104A4  electrons_scf_            625
> electrons.f90
>
> pw.x               000000000040D8EA  electrons_                159
> electrons.f90
>
> pw.x               0000000000585C2E  run_pwscf_                154
> run_pwscf.f90
>
> pw.x               000000000040AF1C  MAIN__                     85
> pwscf.f90
>
> pw.x               000000000040AD92  Unknown               Unknown  Unknown
>
> libc-2.17.so       00002AAAB3DE4555  __libc_start_main     Unknown
> Unknown
>
> pw.x               000000000040ACA9  Unknown               Unknown  Unknown
>
>
>
> On the other hands, I compile the newest QE7.0 and QE6.8 with intel
> parallel studio 2018, both work.
>
> It is very appreciated that you can give me some suggestions.
>
>
>
> Thanks！
>
> Best regards,
>
> LIANG Xiongyi
>
> Postdoctoral Fellow
>
> Hong Kong Quantum AI Lab
>
> The University of Hong Kong
>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211223/32c9b382/attachment.html>