[Wien] (no subject)
Gavin Abo
gsabo at crimson.ua.edu
Tue Feb 2 12:41:53 CET 2016
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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> --
>
> 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>
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1015c1015,1016
< write(22,*)':WARNING: K-list has changed'
---
> BACKSPACE(22)
> write(21,*)':WARNING: K-list has changed'
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