<html><body><div>Dr. Blaha and other Wien users,<br></div><div><br></div><div>I had the same problem described before, and then I tried the new vec2old_lapw executable that you provided. I tried the simple case of GaAs and it ran well but within the SCF cycle every time it finishes LAPW0 and vec2old_lapw is called it shows the following. <br></div><div><br></div><div>[radi@localhost gaas]$ tail -f STDOUT <br> LAPW0 END<br>'nknown option: `-<br>Usage: tcsh [ -bcdefilmnqstvVxX ] [ argument ... ].<br> LAPW1 END<br> LAPW1 END<br>LAPW2 - FERMI; weighs written<br> LAPW2 END<br> LAPW2 END<br> SUMPARA END<br> CORE END<br> MIXER END<br>ec cc and fc_conv 0 1 1<br>in cycle 2 ETEST: 0 CTEST: 0<br><br></div><div>It doesnt seem to be an error because it actually converged and I was able to calculate the DOS using <b>x lapw2 -p -qtl -c, </b>in which case the following message was shown:<br></div><div><br></div><div>Commandline: <b>x lapw2 -p -qtl -c</b><br>
Program input is: <b>""</b>
<br>
<br></div>
<pre>running LAPW2 in parallel mode<br>calculating QTL's from parallel vectors<br>Unknown option: `-<br>'<br>Usage: tcsh [ -bcdefilmnqstvVxX ] [ argument ... ].<br> LAPW2 END<br>3148u 0.272s 0:01.26 270.6% 0+0k 0+3128io 0pf+0w<br><span style="overflow: hidden; line-height: 0px;" _mce_style="overflow:hidden;line-height:0px" id="mce_10_start" _mce_type="bookmark"></span><br>I haven't looked in detail at the file you provided, but if you have any suggestions about how to remove this unknown option warning will be appreciated. <br><span style="overflow: hidden; line-height: 0px;" _mce_style="overflow:hidden;line-height:0px" id="mce_11_start" _mce_type="bookmark"></span></pre><div><pre style="font-family: Helvetica,Arial,sans-serif; font-size: 13px;" _mce_style="font-family: Helvetica,Arial,sans-serif; font-size: 13px;">thank you<br></pre></div><div><pre style="font-family: Helvetica,Arial,sans-serif; font-size: 13px;" _mce_style="font-family: Helvetica,Arial,sans-serif; font-size: 13px;">David Guzman M
Department of Physics & Astronomy
California State University-Los Angeles
(310)528-4841</pre></div><div><br>On Mar 07, 2011, at 07:52 AM, Peter Blaha <pblaha@theochem.tuwien.ac.at> wrote:<br><br><div><blockquote type="cite"><div class="msg-quote"><div class="_stretch">Try the attached version of vec2old_lapw, which is from the next release.<br>
<br>
Make sure you execute x lapw2 -p -qtl<br>
on the same machines and you have again defined the SCRATCH variable.<br>
<br>
<br>
Am 07.03.2011 15:49, schrieb Tomohiko Tasaka:<br>
> Hi,<br>
><br>
> thanks for your reply. this fail's occurred in non iterative calculation.<br>
> Umm, I think that vec2old within "lapw2 -p -qtl" always fails in the system which<br>
> has a local scratch setting(i.e. the value of SCRATCH is not "./"). because vec2old<br>
> only copies the vector files into the (same) scratch directory of each client node...<br>
><br>
> * here is a invoking part of vec2old in lapw2para script:<br>
> 420 qtl:<br>
> 421 echo "calculating QTL's from parallel vectors"<br>
> 422 vec2old_lapw -p -local -$updn<br>
> 423 $exe $def.def $maxproc<br>
> 424 rm $tmp*>&/dev/null<br>
> 425 rm .lapw2${cmplx}para.$$.`hostname`>&/dev/null<br>
> 426 echo "DONE">.lapw2para<br>
> 427 exit 0<br>
><br>
> is there anyone who ran into the same problem?<br>
><br>
> Thanks again, with best regards,<br>
> Tomo<br>
><br>
><br>
> -----Original Message-----<br>
> From: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" _mce_href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" _mce_href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] On Behalf Of Laurence Marks<br>
> Sent: Monday, March 07, 2011 10:31 PM<br>
> To: A Mailing list for WIEN2k users<br>
> Subject: Re: [Wien] vec2old_lapw<br>
><br>
> The vec2old_lapw script is used in a number of places in afm and<br>
> iterative calculations. If you want a special version just for a qtl<br>
> calculation I suggest that you change it to vec2old_mine and add an<br>
> extry in x_lapw, while retaining the original.<br>
><br>
> I may have misunderstood -- does vec2old fail in a normal iterative<br>
> calculation (e.g. -it or -noHinv)?<br>
><br>
> 2011/3/7 Tomohiko Tasaka<<a href="mailto:tasaka@affinity-science.com" _mce_href="mailto:tasaka@affinity-science.com">tasaka@affinity-science.com</a>>:<br>
>> Dear All,<br>
>><br>
>> when executing "x lapw2 -qtl -p" calculation on PC cluster<br>
>> system(with local SCRATCH), I encounter the following error:<br>
>><br>
>> Error in LAPW2<br>
>> 'l2main' - error reading parallel vectors<br>
>><br>
>> then, I found that it's because that vec2old_lapw script fails to copy<br>
>> the vector files of other machines. to deal with this problem, I modified<br>
>> vec2old_lapw as below(you can find attached):<br>
>><br>
>> //-----------------------------------------------------------<br>
>> $ diff vec2old_lapw vec2old_lapw.orig<br>
>> 9d8<br>
>> < set remotecopy = rcp<br>
>> 12d10<br>
>> < set exechost=`hostname -f`<br>
>> 84c82<br>
>> < set status=`$remote $machines[$i] "cd $PWD;$remotecopy $SCRATCH/$file.vector${updn}_$i<br>
>> ${exechost}:${SCRATCH}/$file.vector${updn}_$i"`<br>
>> ---<br>
>>> set status=`$remote $machines[$i] "cd $PWD;cp $SCRATCH/$file.vector${updn}_$i<br>
>> $file.vector${updn}_$i"`<br>
>> //-----------------------------------------------------------<br>
>><br>
>> so, what do you think about this modification?<br>
>> if there are any problems, incompatibilities, or better solutions, please advise.<br>
>><br>
>> Thanks in advance for your time and consideration.<br>
>><br>
>> With best regards,<br>
>> Tomohiko<br>
>><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwienac.at" _mce_href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" _mce_href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>><br>
>><br>
><br>
><br>
><br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" _mce_href="mailto:blaha@theochem.tuwien.ac.at">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" _mce_href="http://infotuwien.ac.at/theochem/">http://info.tuwien.ac.at/theochem/</a><br>
--------------------------------------------------------------------------<br>
</div><div class="_stretch">#!/bin/tcsh -f<br>
#<br>
#moving casevect* to *.old vector files; takes -p; -up/-dn<br>
#copying case.vectorup* to case.vectordn*; takes -p; -up/-dn/-updn<br>
#copying $SCRATCH/case.vector* to case.vector*; takes -p; -up/-dn/-updn<br>
# <br>
set useremote = 1 # using remote shell to launch processes<br>
set remote = ssh<br>
set remotecp = scp<br>
if($remote == rsh ) set remotecp = rcp<br>
set file=`pwd`<br>
set file=$file:t #tail of file-names<br>
<br>
set name = $0<br>
set bin = $name:h #default directory for WIEN-executables<br>
if (-e $bin/parallel_options) then<br>
source $bin/parallel_options<br>
endif<br>
if ( $?USE_REMOTE ) then<br>
set useremote = $USE_REMOTE<br>
endif<br>
<br>
if( "$1" == '-h' ) goto help<br>
<br>
unset para<br>
if( "$1" == '-p' ) then<br>
set para<br>
shift<br>
#set machines=`grep init .processes | cut -f2 -d: | cut -f1 -d ' ' | xargs`<br>
set machines=`grep " : " .processes | cut -f2 -d: | xargs`<br>
endif<br>
set copy<br>
set updn<br>
unset local<br>
if ( "$1" == '-local' ) then<br>
set local<br>
shift<br>
endif<br>
if ( "$1" == '-up' ) set updn=up<br>
if ( "$1" == '-dn' ) set updn=dn<br>
if ( "$1" == '-updn' ) then<br>
set copy=dn<br>
set updn=up<br>
endif<br>
if ( "$1" == '-dnup' ) then<br>
set copy=up<br>
set updn=dn<br>
endif<br>
<br>
set scratch=./ # set directory for vectors and help files<br>
if ($?SCRATCH) then #if envronment SCRATCH is set<br>
set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ #set $scratch to that value<br>
endif <br>
cd $scratch<br>
if(! $?local) then<br>
setenv PWD $cwd<br>
endif<br>
<br>
if( ! $?para ) then<br>
foreach i ($file.vector${updn}*)<br>
set i1=`echo $i |grep -v -e '\.old'`<br>
if ( $i1 != '' ) then<br>
if (! -z $i ) then<br>
if( $copy == '') then<br>
mv $i1 $i1.old<br>
if($status == 0 ) echo "moving $i1 to $i1.old"<br>
else<br>
set target=`echo $i1 | sed s/vector${updn}/vector${copy}/`<br>
cp $i1 $target<br>
if($status == 0 ) echo "copy $i1 to $target"<br>
endif<br>
endif<br>
endif<br>
end<br>
#----------------------------------------------------------<br>
<br>
else <br>
<br>
set i=1<br>
while ( $i <= $#machines )<br>
if( $copy == '') then<br>
if ($useremote == 1) then<br>
if($?local) then<br>
### $remote $machines[$i] "cd $PWD;cp $SCRATCH/$file.vector${updn}_$i $file.vector${updn}_$i" <br>
### if($status == 0 ) echo copying vector on $machines[$i] from $SCRATCH to $file.vector${updn}_$i <br>
$remotecp ${machines[$i]}:${SCRATCH}/$file.vector${updn}_$i ${SCRATCH}/$file.vector${updn}_$i <br>
if($status == 0 ) echo remote_copy vector from ${machines[$i]}:$SCRATCH/$file.vector${updn}_$i to local $SCRATCH<br>
else<br>
$remote $machines[$i] "cd $PWD;mv $file.vector${updn}_$i $file.vector${updn}_$i.old" <br>
if($status == 0 ) echo moving vector on $machines[$i] to $file.vector${updn}_$i.old <br>
endif<br>
else<br>
if(! $?local) then<br>
mv $file.vector${updn}_$i $file.vector${updn}_$i.old<br>
if($status == 0 ) echo moving vector to $file.vector${updn}_$i.old <br>
endif<br>
endif<br>
else<br>
set target=`echo $file.vector${updn}_$i | sed s/vector${updn}/vector${copy}/`<br>
if ($useremote == 1) then<br>
$remote $machines[$i] "cd $PWD;cp $file.vector${updn}_$i $target" <br>
if($status == 0 ) echo copying vector$updn on $machines[$i] to $file.vector${copy}_$i <br>
else<br>
cp $file.vector${updn}_$i $target<br>
if($status == 0 ) echo copying vector$updn to $target<br>
endif<br>
endif<br>
@ i ++<br>
end<br>
endif<br>
<br>
exit 0<br>
help:<br>
echo 'usage: vec2old_lapw [-h -p -local/-up/-dn/-updn ] '<br>
echo 'vec2old moves case.vect* to *.old; takes -p (using .processes); -up/-dn'<br>
echo 'vec2old -updn copies case.vectorup* to case.vectordn*; takes -p as first parameter;' <br>
echo 'vec2old -p -local [-up/-dn] copies $SCRATCH/case.vector* to case.vector*; requires -p, takes -up/-dn;' <br>
echo '-p uses .processes file, requires commensurate k-points/proc-number'<br>
exit 1<br>
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