[Wien] IBM AIX error

[Laurence Marks]

Hmmmm, this is tricky.  Based upon the links below it looks like essl uses
non-standard lapack versions.

http://www.cpmd.org:81/pipermail/cpmd-list/2006-December/003584.html
http://cms.mpi.univie.ac.at/vasp-forum/forum_viewtopic.php?2.45

To handle this, I see two options:
a) Someone with access to essl works (i can help) to add "#ifdef essl" to
the mixer routines. Since I have no access to aix/essl I cannot do this.
b) You, and perhaps others switch to standard lapack for the mixer.

I believe essl should conform to the published standard.

N.B., there may be a problem if essl decides to do its own error handling
with, for instance, eigenvalues of singular matrices. These are supposed to
fail and if essl crashes out the mixer will fail.

N.N.B. In emergency you can try regressing to MSEC1 although this is not as
good as MSR1 & MSR1a. This will let you know if the other codes are working.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Mar 19, 2013 7:15 PM, "Oliver Albertini" <ora at georgetown.edu> wrote:

>  Dear WIEN2k users,
>
>  I recently compiled 12.1 on AIX (v 6.1) pwr6. Like Luis, I also had to
> make some changes to SRC's in order to finish the compilation. These were
> mostly issues with xlf like syntax. 9.2 was the most recent version before
> this.
>
>  To check the program, ran NiO 2x2x2 supercell.
> init_lapw went well, and upon running runsp_lapw, got the following output:
>
>  # runsp_lapw
> hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW1 END
> STOP  LAPW2 END
> syntax error on line 1 stdin
> STOP  LAPW2 END
> syntax error on line 1 stdin
> STOP  CORE  END
> STOP  CORE  END
> STOP  MIXER END
> Sending nohup output to nohup.out.
> hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW1 END
> STOP  LAPW2 END
> syntax error on line 1 stdin
> STOP  LAPW2 END
> syntax error on line 1 stdin
> STOP  CORE  END
> STOP  CORE  END
> STOP  MIXER END
> Sending nohup output to nohup.out.
> hup: Command not found.
> STOP  LAPW0 END
> STOP  LAPW1 END
> STOP  LAPW1 END
> STOP  LAPW2 END
> syntax error on line 1 stdin
> STOP  LAPW2 END
> syntax error on line 1 stdin
> STOP  CORE  END
> STOP  CORE  END
> STOP 1
>
>  >   stop error
>
>
>  I ran a few more times with '-NI' and got a few more cycles out. The
> energies are reasonable in comparison with other machines. in mixer.error,
> the following was printed:
>
>  Error in MIXER
>
>  Also , the NiO.output2up/dn files have the line 'no read error', and
> NiO.outputm says the following:
>
>  DGEEV : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7904).
>
>  DGEEV : 2538-2604
> Execution terminating due to error count for error number 2099.
>
>  Finally, the dayfile reveals the following error:
>
>  error: command   /usr/bin/WIEN2k/12.1/mixer mixer.def   failed
>
>  mixer was the last program that I compiled, and I had to install a
> 64-bit version of LAPACK to make this work, since the routines dggglm and
> dgelsy were coming back as undefined symbols.
>
>  I look forward to hearing suggestions.
>
>  Sincerely,
>
> Oliver Albertini
>
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