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> 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>: > >> 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> >>> 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 >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at <mailto: >>> Wien@zeus.theochem.tuwien.ac.at> >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> Wien@zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: >>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>> >>> >> -- >> >> P.Blaha >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php >> -------------------------------------------------------------------------- > >
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