[Wien] (no subject)

[Peter Blaha]

If the error is really caused by   gfortran  and not by an "user-error", 
you can fix it by:

cd $WIENROOT/SRC_mixer/
edit mixer.F     and replace two "write(22" statements by "write(21". 
Then recompile:
make     and
cp mixer ..

Peter Blaha

On 01/21/2016 12:49 PM, said chibani wrote:
> 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
> <mailto: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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>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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