[Wien] Error while running 11.1

[Peter Blaha]

Thanks for the report:

In lapw0.F   change the lines 1877 and 1878  to
...
           DO jatom=1,nat
             WRITE(21,699) JATOM,luse2,JATOM,SIGMA(1,jatom)
             WRITE(21,699) JATOM,luse2,JATOM,SIGMA(2,jatom)
           ENDDO
...

Source on the web has been updated.

Am 08.04.2011 05:06, schrieb Vit:
> Dear Dr. Blaha and Wien2k users!
> I'm getting this error when trying to run parallel calculations of
> sample TiC. V11.1 compiled with gfortran, ACML and fftw 2.1.5:
>
> At line 1877 of file lapw0.F (unit = 21, file = 'TiC.scf0')
> Fortran runtime error: Expected INTEGER for item 4 in formatted
> transfer, got REAL
> USE=',i3,' SIGMA OF V-XC FIT FOR ATOM',i3,e15.7)
>                                        ^
> --------------------------------------------------------------------------
> mpirun has exited due to process rank 0 with PID 23411 on
> node thunder exiting without calling "finalize". This may
> have caused other processes in the application to be
> terminated by signals sent by mpirun (as reported here).
> --------------------------------------------------------------------------
>
> The  same is produced with nit parallel run.
> With best regards,
> VIctor.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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