[Wien] IBM AIX error
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Mar 21 09:28:11 CET 2013
I don't think you can use ksh or bsh, but have to use csh (or tcsh)
I suggest to set in x_lapw
#!/bin/csh -xf
or
#!/bin/tcsh -xf (works only, if you have a tcsh)
On some systems csh and tcsh are different, on others the same.
The -x will give you an even longer output when running x lapw2
and you should find the values of eferm, efold, ... used in the crucial
line:
> 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`
Once you know that $eferm,.. are ok (reasonable numbers) you may want to
test it in a terminal window:
/bin/csh (or tcsh) (to define the csh
set eferm=0.55
set efold=0.45
echo " if($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
This should give you the same error (> syntax error on line 1 stdin)
then remove the | bc -l
any error ? If not, the problem is in the bc program (maybe this
version does not understand the nested "if" statements ? Then you would
have to program this in csh.
On 03/20/2013 11:18 PM, Oliver Albertini wrote:
> 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
> <mailto: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 <mailto: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 <mailto: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 <mailto: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 <tel:%2B43-1-58801-165300>
> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
> >> Email: blaha at theochem.tuwien.ac.at
> <mailto:blaha at theochem.tuwien.ac.at> WWW:
> >> http://info.tuwien.ac.at/theochem/
> >>
> --------------------------------------------------------------------------
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> >
> >
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu <http://www.numis.northwestern.edu>
> 1-847-491-3996 <tel:1-847-491-3996>
> "Research is to see what everybody else has seen, and to think what
> nobody else has thought"
> Albert Szent-Gyorgi
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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