[QE-users] Bug of cp.x in QE 7.0 回复: segmentation fault occurred when reading restart with cp.x of QE7.0

[likejiang at ustb.edu.cn]

Dear QE-users and QE-developers,

After a lot of tests with different scripts on different machines, It seems
to be confirmed that the following bug exist for cp.x in QE7.0:
If U is considered, i.e., lda_plus_u = .TRUE, hubbard_u(i) = **,
segmentation fault will occur when reading restart files. 

Everything will be Ok if U is not considered.

Just hope that this bug can be fixed in the near future since U is a common
feature for transition metal.

Thanks.
Best regards,
Kejiang

-------------------------------------------------
Dr. Kejiang Li
School of Metallurgical and Ecological Engineering,
University of Science and Technology Beijing
Xueyuan Rd., Haidian District, Beijing 100083, P. R. China
https://kejiangli.com/

 

发件人: users-bounces at lists.quantum-espresso.org
<users-bounces at lists.quantum-espresso.org> 代表 likejiang at ustb.edu.cn
发送时间: 2022年4月14日 19:42
收件人: users at lists.quantum-espresso.org;
users-request at lists.quantum-espresso.org
主题: [QE-users] segmentation fault occurred when reading restart with cp.x
of QE7.0

 

Dear QE-Users,

I am trying to do cpmd for Fe2O3 system with cp.x of QE7.0. 

The first step is to do electronic minimization and it converges well. After
that, I tried to do ionic minimization with “restart_mode = 'restart' ”,
but the following error occurs before the calculation:

  HUBBARD L FOR TYPE Fe1 IS            2

  HUBBARD L FOR TYPE Fe2 IS            2

  MAXIMUM HUBBARD L IS            2

forrtl: severe (174): SIGSEGV, segmentation fault occurred

Image              PC                Routine            Line        Source


cp.x               0000000000AF0153  Unknown               Unknown  Unknown

libpthread-2.31.s  000014DD0F4808C0  Unknown               Unknown  Unknown


I have also tried to restart to do electronic minimization or any other
calculation, but the same error comes if I reading from “restart”.

I check the forum email list, and found the following suggestion:
Oops ... you need to change Modules/qexsd_init.f90 as done here:

 
<https://gitlab.com/QEF/q-e/-/merge_requests/1563/diffs?commit_id=521042c09a
996738e6490693a41ed4b6d0a26746>
https://gitlab.com/QEF/q-e/-/merge_requests/1563/diffs?commit_id=521042c09a9
96738e6490693a41ed4b6d0a26746


But I don’t how to fix it, do I need to re-compile QE? 

Could anyone help to let me know how to fix this problem.

My job scripts can be found by OneDrive link:
https://1drv.ms/u/s!AiS8IhILH_lpitQ4XbjEq0xb4_ILgg?e=j42Slp


Any suggestions will be much appreciated.

All the best,
Kejiang

-------------------------------------------------
Dr. Kejiang Li
School of Metallurgical and Ecological Engineering,
University of Science and Technology Beijing
Xueyuan Rd., Haidian District, Beijing 100083, P. R. China
https://kejiangli.com/

 

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