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" <gs...@crimson.ua.edu
<mailto:gs...@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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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 <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>
<mailto:gs...@crimson.ua.edu
<mailto:gs...@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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--------------------------------------------------------------------------
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: bl...@theochem.tuwien.ac.at
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1015c1015
< write(22,*)':WARNING: K-list has changed'
---
> write(21,*)':WARNING: K-list has changed'
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