[Wien] lapw2 problem on xeon mac

[Laurence Marks]

This looks like a bug in fact -- in the code, not the compiler.
Because you used -ftrapuv gmin is predefined to a nonsense value that
is intended to crash the code. This may have crept in sometime ago
when this code was restructured (I did this) and never got noticed. I
don't see nwave0 or gmin being used anywhere, so either comment out

         if(absk(i).gt.gmin) then
           nwave0=i-1
           gmin=1d10
         endif

of put early in the code

         gmin=-1D10

Then test, please don't assume that I have this correct!

On 11/13/06, Michael Gurnett <michael.gurnett at kau.se> wrote:
> I have compiled Wien2k on a mac (dual xeon dual core processors) on osx
> using the latest wien2k, mkl and ifort. Eveything went fine with the
> compilation (no errors). My inital tests with the bench mark gave 108
> seconds for 2 threads and 92 seconds using 4 threads (-axT). However If
> I run a case with more than 2 k points I get an error in lapw2. I
> recompiled with -ftrapuv -C -traceback and got the following message
>
> LAPW0 END
>  LAPW1 END
> forrtl: severe (193): Run-Time Check Failure. The variable 'recpr_$GMIN' is being used without being defined
> Image              PC        Routine            Line        Source
> lapw2c             001746BF  Unknown               Unknown  Unknown
> lapw2c             00159F4D  Unknown               Unknown  Unknown
> lapw2c             0014416F  Unknown               Unknown  Unknown
> lapw2c             00128F71  Unknown               Unknown  Unknown
> lapw2c             0010AC59  _recpr_                   218  recpr.f
> lapw2c             00104EFA  _recfil_                  106  recfil.f
> lapw2c             000C7D41  _MAIN__                   207  lapw2_tmp_.F
> lapw2c             00002608  Unknown               Unknown  Unknown
> lapw2c             000025C2  Unknown               Unknown  Unknown
> lapw2c             000024E9  Unknown               Unknown  Unknown
> Unknown            00000002  Unknown               Unknown  Unknown
> forrtl: error (76): IOT trap signal
>
> Has anyone managed to get wien2k working fully under osx.
>
> Thanks
>
> Michael
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu