[Wien] IBM AIX error

Wed Mar 20 23:18:07 CET 2013

Here is the relevant info from adding the verbose flag to the x_lapw file:

set lapw2test=`echo $exe | cut -c 1-5`
if ( "$lapw2test" == 'lapw2' ) then
if ( ! $?in1orig & ! $?band & ! $?emin1 & ! $?emax1 ) then
if ( -e $file.scf2$sc$updn && ! -z $file.scf2$sc$updn ) then
if ( $cmplx == 'c' ) then
set eferm=`grep ':FER  :' $file.scf2$sc$updn|cut -f 2 -d=`
set efold=`head -1 $file.in1$cmplx${sc}|cut -c11-17 | sed -e
"s/[a-zA-Z(,=]//g"`
if ( $#efold == 0 ) set efold=0.5
set eferm=`echo " if($eferm > $efold) {if ($eferm > $efold + 0.2) {$efold +
0.2} else {$eferm} } else {if($eferm < $efold - 0.2) {$efold - 0.2} else
($eferm*0
.75+$efold*0.25) }" | bc -l`
syntax error on line 1 stdin
set modus=`head -1 $file.in1$cmplx${sc} | cut -c1-5`
echo "$modus  EF=$eferm   (WFFIL, WFPRI, ENFIL, SUPWF) " >
$file.in1$cmplx${sc}_tmp
tail -n +2 $file.in1$cmplx${sc} >> $file.in1$cmplx${sc}_tmp
mv $file.in1$cmplx${sc}_tmp $file.in1$cmplx${sc}
endif
endif
endif

On Wed, Mar 20, 2013 at 3:13 PM, Oliver Albertini <ora at georgetown.edu>wrote:

> So after making a fresh initialization, the error remains the same. The
> file uplapw2.error is indeed empty. The default on AIX is ksh, so I tried
> both #!/bin/ksh -vp
> and #!/bin/bsh -vf. The -p for Kourne Shell means to ignore .profile.
>
>
> On Wed, Mar 20, 2013 at 12:58 PM, Laurence Marks <L-marks at northwestern.edu
> > wrote:
>
>> Did you run from a fresh initialization or use the old files? It could
>> be that something went wrong before so perhaps everything is OK.
>>
>> Is the file uplapw2.error empty? If it is then it is something after
>> that in lapw2para. You can edit the first line to be
>> #!/bin/csh -vf
>>
>> (assuming that your csh is standard) and then do x lapw2 -up. You will
>> get a mess of output but the bottom will give you an idea where it is
>> failing. (You might want to do something like "x lapw2 -up >> junk"
>> and then look at the file junk, and/or a different piping of the
>> output which will depend upon what shell you are using.)
>>
>> On Wed, Mar 20, 2013 at 2:49 PM, Oliver Albertini <ora at georgetown.edu>
>> wrote:
>> > Thanks to you both,
>> >
>> > I am currently using a standard lapack library. You are right, the
>> routines
>> > dggglm and dgelsy were not present in the SRC_lib version. Removing essl
>> > resulted in even more missing routines, so I tried replacing it with
>> > standard 64 bit BLAS. It compiled, and I tried with the new mixer, but
>> the
>> > same messages appeared as before.
>> >
>> > I am not sure what the meaning of 'syntax error on line 1 stdin' is.
>> Yes it
>> > still happens when running x lapw2 -up.
>> >
>> >
>> >
>> >
>> > On Wed, Mar 20, 2013 at 1:07 AM, Peter Blaha <
>> pblaha at theochem.tuwien.ac.at>
>> > wrote:
>> >>
>> >> Unfortunately I do not have access to an AIX system, so cannot do
>> anything
>> >> myself.
>> >>
>> >>
>> >>> 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.
>> >>
>> >>
>> >> If these changes are different from those already mentioned on the
>> mailing
>> >> list (for gfortran; like comparing two logical variables with .eq.;
>> ...),
>> >> I'm always interested to know about them and if these changes are
>> because of
>> >> violations of the f90 standard (accepted  by ifort), I'll put them
>> into the
>> >> next release of WIEN2k.
>> >>
>> >>
>> >>> STOP  LAPW2 END
>> >>> syntax error on line 1 stdin
>> >>
>> >>
>> >> You should try to find out what causes this message.
>> >>
>> >> x lapw2 -up
>> >>
>> >> does it also occur ? Then the problem is most likely in  x_lapw,
>> otherwise
>> >> in runsp_lapw
>> >>
>> >> -------------
>> >> mixer: since mixer is not time-critical, I'd remove the essl, but link
>> >> only with a "standard-lapack" from the web (or with -llapack_lapw from
>> >> SRC_lib (not 100% sure, all required routines are in there, since this
>> >> library contains only a subset of Lapack).
>> >>
>> >>
>> >>
>> >> --
>> >>
>> >>                                       P.Blaha
>> >>
>> --------------------------------------------------------------------------
>> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> >> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>> >> Email: blaha at theochem.tuwien.ac.at    WWW:
>> >> http://info.tuwien.ac.at/theochem/
>> >>
>> --------------------------------------------------------------------------
>> >> _______________________________________________
>> >> Wien mailing list
>> >> Wien at zeus.theochem.tuwien.ac.at
>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >
>> >
>>
>>
>>
>> --
>> 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
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>
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