<p dir="ltr">The change that has been incorporated already in mixer.F for the next release is changing "write(22" to "write(21". This is KISS.</p>
<p dir="ltr">---<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu">http://www.numis.northwestern.edu</a><br>
Corrosion in 4D <a href="http://MURI4D.numis.northwestern.edu">http://MURI4D.numis.northwestern.edu</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Feb 2, 2016 05:43, "Gavin Abo" <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div>Sorry, there is a mistake in my previous post. The BACKSPACE(2) should be BACKSPACE(22).<br>
<br>
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<br>
<br>
from<br>
<br>
write(22,*)':WARNING: K-list has changed'<br>
<br>
to<br>
<br>
BACKSPACE(22)<br>
write(22,*)':WARNING: K-list has changed'<br>
<br>
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:<br>
<br>
patch -b mixer.F mixer.patch<br>
<br>
Then, recompile with siteconfig (or do it manually: make; cp mixer ..).<br>
<br>
The above patch will maintain writing of the "K-list has changed" message to case.scf.<br>
<br>
Alternatively, the suggested fix of instead changing line 1015 in SRC_mixer/mixer.F from<br>
<br>
write(22,*)':WARNING: K-list has changed'<br>
<br>
to<br>
<br>
write(21,*)':WARNING: K-list has changed'<br>
<br>
also removed the error when I tried it, but it will write the message to case.scfm instead of case.scf.<br>
<br>
On 1/26/2016 9:56 AM, said chibani wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">I did "nt find ""<span style="font-size:12.8px"> "write(22" statements by "write(21"" in mixer.F please give a solution </span><br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">2016-01-21 18:26 GMT+01:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
If the error is really caused by gfortran and not by an "user-error", you can fix it by:<br>
<br>
cd $WIENROOT/SRC_mixer/<br>
edit mixer.F and replace two "write(22" statements by "write(21". Then recompile:<br>
make and<br>
cp mixer ..<br>
<br>
Peter Blaha<span><br>
<br>
On 01/21/2016 12:49 PM, said chibani wrote:<br>
</span>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<span>So thank you but I don't understand this solution give me simple ou easy<br>
solution if you have another compiler like ifort please pass to me<br>
because I have just gfortran it does not work<br>
<br>
2016-01-21 7:42 GMT+01:00 Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank"></a><a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a><br>
</span><mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>>:
<div>
<div><br>
<br>
I don't have a code fix.<br>
<br>
However, my understanding from the information at the following<br>
links is that gfortan was updated to follow the Fortran standard for<br>
the EOF (end of file) marker starting with versions greater than<br>
about 4.5, such that the WIEN2k code has to be adjusted so that it<br>
does not generate that error message (which indicates that it caught<br>
an invalid EOF operation):<br>
<br>
[1] <a href="https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860" rel="noreferrer" target="_blank">
https://gcc.gnu.org/bugzilla/show_bug.cgi?id=52860</a><br>
[2] <a href="https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513" rel="noreferrer" target="_blank">
https://gcc.gnu.org/bugzilla/show_bug.cgi?id=59513</a><br>
[3]<br>
<a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html" rel="noreferrer" target="_blank">
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12287.html</a><br>
<br>
It looks like the recommended solution given in the discussions at<br>
those links was to use a backspace statement in the code. Whereas,<br>
the less recommended solutions being to use a different compiler<br>
like ifort [1] or possibly trying the compiler setting -std=legacy.<br>
<br>
Code comments in gfortran.texi:<br>
<br>
Some legacy codes rely on allowing @code{READ} or @code{WRITE} after the<br>
EOF file marker in order to find the end of a file. GNU Fortran normally<br>
rejects these codes with a run-time error message and suggests the user<br>
consider @code{BACKSPACE} or @code{REWIND} to properly position<br>
the file before the EOF marker. As an extension, the run-time error may<br>
be disabled using -std=legacy. [<br>
<a href="https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup&pathrev=221575" rel="noreferrer" target="_blank">
https://gcc.gnu.org/viewcvs/gcc/trunk/gcc/fortran/gfortran.texi?view=markup&pathrev=221575</a><br>
]<br>
<br>
So a backspace statement before the write on line 1015 in<br>
SRC_mixer/mixer.F (of WIEN2k 14.2)<br>
<br>
BACKSPACE(2)<br>
write(22,*)':WARNING: K-list has changed'<br>
<br>
or perhaps somewhere before/after one or both of the read statements<br>
(line 161 or 174 or 183) in SRC_mixer/scfana.f would probably fix<br>
the problem.<br>
<br>
On 1/20/2016 7:32 AM, said chibani wrote:<br>
<br>
thank you for the solution but there is another problem<br>
when he optimize I lanch this point -10 -5 0 5 10 in<br>
example Tic<br>
S.vns -> ./S_vol_-10.0_default.vns<br>
S.vnsup -> ./S_vol_-10.0_default.vnsup<br>
S.vnsdn -> ./S_vol_-10.0_default.vnsdn<br>
S.r2v -> ./S_vol_-10.0_default.r2v<br>
S.r2vdn -> ./S_vol_-10.0_default.r2vdn<br>
<br>
broyden files deleted, clm*, dmat*, vorb*, vresp*, eece*, vsp*,<br>
vns*, scf, struct and input files saved under ./S_vol_-10.0_default<br>
<br>
running dstart in single mode<br>
STOP DSTART ENDS<br>
3.3u 0.0s 0:03.40 99.7% 0+0k 0+392io 0pf+0w<br>
0.0u 0.0s 0:00.05 100.0% 0+0k 0+352io 0pf+0w<br>
clmextrapol_lapw has generated a new S.clmsum<br>
hup: Command not found.<br>
STOP LAPW0 END<br>
STOP LAPW1 END<br>
STOP LAPW2 END<br>
STOP CORE END<br>
At line 1015 of file mixer.F (unit = 22, file = 'S.scf')<br>
Fortran runtime error: Sequential READ or WRITE not allowed<br>
after EOF marker, possibly use REWIND or BACKSPACE<br>
<br>
> stop error<br>
ERROR status in S_vol__-5.0<br>
<br>
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