[Wien] (no subject)

[said chibani]

I did "nt find  "" "write(22" statements by "write(21""   in mixer.F please
give a solution

2016-01-21 18:26 GMT+01:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> 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
> --------------------------------------------------------------------------
> 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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