[QE-users] Compiling quantum espresso 7.0 with oneapi

[LEUNG Clarence]

Dear Paolp

Thanks for your reply. It is oneapi 2021.3.0.

LIANG

From: Paolo Giannozzi<mailto:p.giannozzi at gmail.com>
Sent: Thursday, December 23, 2021 6:07 PM
To: Quantum ESPRESSO users Forum<mailto:users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Compiling quantum espresso 7.0 with oneapi

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<mailto: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<http://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

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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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