[Wien] rewind case.boyd1 error (mixer, qmix9.f)

[Sergeev Gregory]

I tried this,
in file case.scfm I got "Input file corruption"...

If we assume that this is a problem with the file system, does it make sense to write the file twice (say *broyd.1backup) and if *broyd.1 cannot be read, switch to reading *broyd.1backup?

About "different versions of ifort", I don't think so, because problem often is happend nth-cycle.

 - Gregory

________________________________
От: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> от имени Laurence Marks <laurence.marks at gmail.com>
Отправлено: 14 января 2025 г. 17:04
Кому: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Тема: Re: [Wien] rewind case.boyd1 error (mixer, qmix9.f)

One possibility is that you have different versions of ifort (if that is what you used) on the node where you compiled the code and one or more of those used to run it. Check with your sys admin about this. You may be able to use static linking to overcome this if the cluster is heterogeneous.

---
Emeritus Professor Laurence Marks (Laurie)
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi

On Tue, Jan 14, 2025, 05:03 Laurence Marks <laurence.marks at gmail.com<mailto:laurence.marks at gmail.com>> wrote:
I suspect the file got corrupted. Please change those lines to

9901 dmix_tmp =1.D0
        BetaS_tmp=1.D0
        Write(21,*)'Input file corruption'
9902 rewind(31)

This won't cure the issue, but will be a diagnostic. I will send something more later.
Explanation: just above this the code is reading in some stored parameters. If I am right this has gone wrong, and it has jumped to 9901. Why the rewind is failing I don't understand. My only guess is a right issue or some file corruption'. The addition will test if my guess is right.
___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi

On Tue, Jan 14, 2025, 04:45 Sergeev Gregory <sgregory at live.ru<mailto:sgregory at live.ru>> wrote:
Thank you for quick reply,
I use version 24.1, 126 line is:

9901    dmix_tmp =1.D0
        BetaS_tmp=1.D0
9902    rewind(31) <---- 126 line
!
!       Cleanup ATLIM without atoms

Hope it will help to catch problem.

 - Gregory

________________________________
От: Wien <wien-bounces at zeus.theochem.tuwien.ac.at<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> от имени Laurence Marks <laurence.marks at gmail.com<mailto:laurence.marks at gmail.com>>
Отправлено: 14 января 2025 г. 13:19
Кому: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at>>
Тема: Re: [Wien] rewind case.boyd1 error (mixer, qmix9.f)

You have not provided enough information. It looks like you are using an old version:

What version of Wien2k?
What release of the mixer (stated in case.scfm)?
What compiler?
What is line 126 of qmix9.f in your version?

You can't recreate the file. It may have got corrupted when a job ended or for another reason such as a bad calculation.

___
Emeritus Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi

On Tue, Jan 14, 2025, 02:13 Sergeev Gregory <sgregory at live.ru<mailto:sgregory at live.ru>> wrote:
Dear developers,
I do my calculations on hpc with slurm system with lustre and from time to time my task crash (approxymatly each 5th task) with error:

forrtl: Invalid argument
forrtl: severe (20): REWIND error, unit 31, file .../case.broyd1
Image              PC                Routine            Line        Source
mixer              0000000000487B4C  Unknown               Unknown  Unknown
mixer              00000000004AD18C  Unknown               Unknown  Unknown
mixer              0000000000458151  qmix9_                    126  qmix9.f
mixer              0000000000419B5B  MAIN__                   1600  mixer.F
mixer              0000000000403A7E  Unknown               Unknown  Unknown
libc-2.12.so<http://libc-2.12.so>       0000003EC121ED1D  __libc_start_main     Unknown  Unknown
mixer              0000000000403929  Unknown               Unknown  Unknown

Is there a solution to this problem?
Can I delete the file and create a new one with the same name without breaking the functionality in case of rewind's iostat != 0?

This problem is very annoying, I will be grateful if you help me find a solution.

 - Gregory
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