[Wien] (no subject)

[Elias Assmann]

Hi,

I am a bit late to this thread, but I wanted to point to this earlier 
post where I had the same problem:

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10349.html

I /think/ I found that the error happened with gfortran but not ifort 
(which might help explain how the bug slipped through).  This thread

http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07949.html

also discusses evidently the same issue.  But about -fno-whole-file, 
note that on my machine (gfortran 4.8), the docs say “The 
'-fno-whole-file' option is deprecated and may lead to wrong code”; in 
gfortran 4.9 the option was effectively removed 
<https://gcc.gnu.org/wiki/GFortran/News#gfortran_4.9>.  Anyhow I do not 
see how -fno-whole-file relates to the end-of-file issue.


Finally there is this gcc bug report:

https://gcc.gnu.org/bugzilla/show_bug.cgi?id=44477

which seems to me to imply that gfortran is simply adhering to a 
stricter interpretation of the standard than ifort (as it often does). 
But note that I have not checked if the issue in mixer.F is really the 
same as in the bug report.

HTH,

	Elias

On 04/16/2015 07:42 AM, Jiayi Wu wrote:
> Dear wien2k users:
> I am a new Wien2k user . I am running version 13.1 on debian7.7.0
> compiling with gfortran. The purpose of my calculations is to get the
> DOS of Fe2CrAl including the spin-orbit coupling.I am following the user
> guide for this calculation.
>
> runsp_lapw
> save_lapw case_nrel
> initso_lapw
> runsp_lapw -so
>
> There are the case.inso
> WFFIL
>   4  1  0                      llmax,ipr,kpot
>   -10.0000   10.00000           emin,emax (output energy window)
>     1.  1.  1.                 direction of magnetization (lattice vectors)
>   2                           number of atoms for which RLO is added
>   1   -4.97      0.0005      atom number,e-lo,de (case.in1), repeat NX times
>   3   -4.97      0.0005      atom number,e-lo,de (case.in1), repeat NX times
>   2 2,4                    number of atoms for which SO is switch off; atoms
>
>
> But, it happens after I was running runsp_lapw -so . Checking the STDOUT
> I have the following:
>
> hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW1 END
> STOP LAPWSO END
> STOP  LAPW2 END
> STOP  LAPW2 END
> STOP  CORE  END
> STOP  CORE  END
> At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
>
>>   stop error
>
> Have tried many methods, but those did not work. I do not know where was
> wrong and how should I do. Please help me, thanks!
>
> Jiayi
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>