[Wien] (no subject)
Gavin Abo
gsabo at crimson.ua.edu
Tue Feb 2 13:25:25 CET 2016
Ok, thanks. I will make that change to "write(21" in my WIEN2k code to
be consistent with the next release.
Chibani, if it helps, attached is the new mixer.patch file. Please
ignore the mixer.patch in my previous post, which had a mistake in it
anyway. You can follow the same steps in the previous post (below) to
apply it.
On 2/2/2016 4:48 AM, Laurence Marks wrote:
>
> 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
> <mailto: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 <mailto: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>
>> <mailto: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 <tel:%2B43-1-58801-165300>
>> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
>> Email: blaha at theochem.tuwien.ac.at
>> <mailto:blaha at theochem.tuwien.ac.at> WIEN2k:
>> http://www.wien2k.at <http://www.wien2k.at>
>> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
>> --------------------------------------------------------------------------
>>
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< write(22,*)':WARNING: K-list has changed'
---
> write(21,*)':WARNING: K-list has changed'
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