[Wien] IBM AIX error
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 runningx 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.
[Wien] IBM AIX error
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.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] IBM AIX error
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.atwrote: 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.atWWW: http://info.tuwien.ac.at/** theochem/ http://info.tuwien.ac.at/theochem/ --**--** -- __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130320/89e17c26/attachment.htm
[Wien] IBM AIX error
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.atWWW: 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] IBM AIX error
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.eduwrote: 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.atWWW: 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130320/dfbb1220/attachment.htm
[Wien] IBM AIX error
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.eduwrote:
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.atWWW:
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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[Wien] IBM AIX error
Peter may have seen this before, I wonder if you have a standard csh.
Try csh --version. For instance I get
tcsh 6.14.00 (Astron) 2005-03-25 (x86_64-unknown-linux) options
wide,nls,dl,al,kan,sm,rh,color,filec
Also, check the first line of case.in1 -- is it sensible or does it
have something odd (e.g. NaN) after EF=
The above may or may not be an issue.
I've forgotten where we are with this in terms of the mixer, can you
please tell me again what happens. Any difference with MSEC1 (or
MSEC3)? You will probably have to delete the *bro* files then run at
least 3 iterations before anything happens.
Perhaps also send the relevant case.scfm case.outputm to my private email.
On Wed, Mar 20, 2013 at 5:18 PM, Oliver Albertini ora at georgetown.edu 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
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.atWWW:
http://info.tuwien.ac.at/theochem/
[Wien] IBM AIX error
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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130319/c2c008b7/attachment.htm
[Wien] IBM AIX error
H, 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130319/02cca61b/attachment.htm
[Wien] IBM AIX error
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: H, 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 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130319/a9fbac9f/attachment.htm
