[Wien] IBM AIX error

[Laurence Marks]

N.B., unless Peter can do the essl coversions, I can only add to the mixer
which will be in the next release (which is better than the current one).

---------------------------
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 8:32 PM, "Laurence Marks" <L-marks at northwestern.edu> wrote:

> 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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