[Wien] (no subject)

[said chibani]

So thank you but I don't understand this solution give me simple ou easy
solution  if you have another compiler like ifort please pass to me because
I have just gfortran it does not work

2016-01-21 7:42 GMT+01:00 Gavin Abo <gsabo at crimson.ua.edu>:

> I don't have a code fix.
>
> However, my understanding from the information at the following links is
> that gfortan was updated to follow the Fortran standard for the EOF (end of
> file) marker starting with versions greater than about 4.5, such that the
> WIEN2k code has to be adjusted so that it does not generate that error
> message (which indicates that it caught an invalid EOF operation):
>
> [1] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860
> [2] https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513
> [3]
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html
>
> It looks like the recommended solution given in the discussions at those
> links was to use a backspace statement in the code. Whereas, the less
> recommended solutions being to use a different compiler like ifort [1] or
> possibly trying the compiler setting -std=legacy.
>
> Code comments in gfortran.texi:
>
> Some legacy codes rely on allowing @code{READ} or @code{WRITE} after the
> EOF file marker in order to find the end of a file. GNU Fortran normally
> rejects these codes with a run-time error message and suggests the user
> consider @code{BACKSPACE} or @code{REWIND} to properly position
> the file before the EOF marker.  As an extension, the run-time error may
> be disabled using -std=legacy. [
> https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup&pathrev=221575
> ]
>
> So a backspace statement before the write on line 1015 in
> SRC_mixer/mixer.F (of WIEN2k 14.2)
>
> BACKSPACE(2)
> write(22,*)':WARNING: K-list has changed'
>
> or perhaps somewhere before/after one or both of the read statements (line
> 161 or 174 or 183) in SRC_mixer/scfana.f would probably fix the problem.
>
> On 1/20/2016 7:32 AM, said chibani wrote:
>
>> thank you for the solution  but there is another problem
>> when he optimize I lanch this point -10  -5  0  5  10  in example Tic
>>  S.vns -> ./S_vol_-10.0_default.vns
>>    S.vnsup -> ./S_vol_-10.0_default.vnsup
>>    S.vnsdn -> ./S_vol_-10.0_default.vnsdn
>>    S.r2v -> ./S_vol_-10.0_default.r2v
>>    S.r2vdn -> ./S_vol_-10.0_default.r2vdn
>>
>> broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*, vns*,
>> scf, struct and input files saved under ./S_vol_-10.0_default
>>
>> running dstart in single mode
>> STOP DSTART ENDS
>> 3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w
>> 0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w
>> clmextrapol_lapw has generated a new S.clmsum
>> hup: Command not found.
>> STOP  LAPW0 END
>> STOP  LAPW1 END
>> STOP  LAPW2 END
>> STOP  CORE  END
>> At line 1015 of file mixer.F (unit = 22, file = 'S.scf')
>> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
>> marker, possibly use REWIND or BACKSPACE
>>
>> >   stop error
>> ERROR status in S_vol__-5.0
>>
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