[Wien] rewind case.boyd1 error (mixer, qmix9.f)
Peter Blaha
peter.blaha at tuwien.ac.at
Wed Jan 15 09:56:06 CET 2025
I guess it is the file system.
You may try to remove -assume buffered_io
from the options in the Makefile of SRC_mixer and recompile.
Regards
Peter Blaha
Am 15.01.2025 um 08:56 schrieb 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 <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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--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
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