[Wien] (no subject)

Laurence Marks laurence.marks at gmail.com
Tue Feb 2 12:48:19 CET 2016 

The change that has been incorporated already in mixer.F for the next
release is changing "write(22" to "write(21". This is KISS.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
On Feb 2, 2016 05:43, "Gavin Abo" <gsabo at crimson.ua.edu> wrote:

> Sorry, there is a mistake in my previous post.  The BACKSPACE(2) should be
> BACKSPACE(22).
>
> I was able to reproduce the error (with gfortran 4.8.4 on Ubuntu 14.04
> LTS), and changing line 1015 in SRC_mixer/mixer.F
>
> from
>
> write(22,*)':WARNING: K-list has changed'
>
> to
>
> BACKSPACE(22)
> write(22,*)':WARNING: K-list has changed'
>
> resolved the error.  Though, I only tested it on the TiC volume
> optimization example.  So if anyone wants to do further testing of the fix
> with ifort and gfortran, I have attached mixer.patch.  Just place it in
> SRC_mixer, and apply it while in that directory with the terminal command:
>
> patch -b mixer.F mixer.patch
>
> Then, recompile with siteconfig (or do it manually: make; cp mixer ..).
>
> The above patch will maintain writing of the "K-list has changed" message
> to case.scf.
>
> Alternatively, the suggested fix of instead changing line 1015 in
> SRC_mixer/mixer.F from
>
> write(22,*)':WARNING: K-list has changed'
>
> to
>
> write(21,*)':WARNING: K-list has changed'
>
> also removed the error when I tried it, but it will write the message to
> case.scfm instead of case.scf.
>
> On 1/26/2016 9:56 AM, said chibani wrote:
>
> 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>
>>> 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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>>>
>> --
>>
>>                                       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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