[Wien] weird behaviour between different machines

[Laurence Marks]

You need to provide more information:

1. Which subprogram failed, mixer or something else?
2. What line in the subprogram (use appropriate debug/line output
option for Sun)
3. What is in the error output, and the normal output of the subprogram

N.B., the error information does not make sense to me; writing after
the existing end of a file should just extend it. Assuming that this
is in mixer, file 22 should be open for read/write by default. Sounds
like a Sun compiler bug to me. (Try, maybe, commenting out the line in
mixer.F which has write(22,*)':WARNING: K-list has changed')

2011/4/23 pascal boulet <pascal.boulet at univ-provence.fr>:
> Dear all,
>
> I am running jobs to find the cell parameter of a cubic structure. I have
> prepared 5 different *vol* files with cell volumes varying between -10% and
> +10%. I then submitted
> x optimize.job
> on a SUN machine.
>
> At the end of the 1st step of the scf cycle (at the mixer step) the job
> failed with the following error message:
>
> lib-4095 : UNRECOVERABLE library error
>   A WRITE operation is invalid if the file is positioned after the
> end-of-file.
>
> Encountered during a list-directed WRITE to unit 22
> Fortran unit 22 is connected to a sequential formatted text file:
>   "param.scf"
>
>>   stop error
> ERROR status in param_vol_-10.0
>
>
> Note that a simple SCF minimization works fine on this machine.
>
> If I then switch to a SGI machine, the job works fine.
>
> Does anybody has ever encountered this behaviour?
>
> Best regards
> Pascal
>
>
> --
>
> !!!!WARNING: my phone number has CHANGED!!!!
>
> Dr. pascal Boulet, computational chemist
> University of Aix-Marseille I
> Laboratoire Chimie Provence, UMR 6264
> Group of Theoretical Chemistry
> Avenue Normandie-Niemen
> 13397 Marseille Cedex 20
> France
> **********
> Tel. (+33) (0)413.55.18.10
> Fax. (+33) (0)491.55.18.50
> **********
> http://www.lc-provence.fr
> https://sites.google.com/a/univ-provence.fr/pb-comput-chem
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>



-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi