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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--
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: bl...@theochem.tuwien.ac.at
<mailto:bl...@theochem.tuwien.ac.at> WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--------------------------------------------------------------------------
1015c1015,1016
< write(22,*)':WARNING: K-list has changed'
---
> BACKSPACE(22)
> write(21,*)':WARNING: K-list has changed'
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