Dr. Blaha and other Wien users, 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.
[radi at localhost gaas]$ tail -f STDOUT LAPW0 END 'nknown option: `- Usage: tcsh [ -bcdefilmnqstvVxX ] [ argument ... ]. LAPW1 END LAPW1 END LAPW2 - FERMI; weighs written LAPW2 END LAPW2 END SUMPARA END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 2 ETEST: 0 CTEST: 0 It doesnt seem to be an error because it actually converged and I was able to calculate the DOS using x lapw2 -p -qtl -c, in which case the following message was shown: Commandline: x lapw2 -p -qtl -c Program input is: "" running LAPW2 in parallel mode calculating QTL's from parallel vectors Unknown option: `- ' Usage: tcsh [ -bcdefilmnqstvVxX ] [ argument ... ]. LAPW2 END 3.148u 0.272s 0:01.26 270.6% 0+0k 0+3128io 0pf+0w ? 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. ? thank you? David Guzman M Department of Physics & Astronomy California State University-Los Angeles (310)528-4841 On Mar 07, 2011, at 07:52 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: > Try the attached version of vec2old_lapw, which is from the next release. > > Make sure you execute x lapw2 -p -qtl > on the same machines and you have again defined the SCRATCH variable. > > > Am 07.03.2011 15:49, schrieb Tomohiko Tasaka: > > Hi, > > > > thanks for your reply. this fail's occurred in non iterative calculation. > > Umm, I think that vec2old within "lapw2 -p -qtl" always fails in the system > > which > > has a local scratch setting(i.e. the value of SCRATCH is not "./"). because > > vec2old > > only copies the vector files into the (same) scratch directory of each > > client node... > > > > * here is a invoking part of vec2old in lapw2para script: > > 420 qtl: > > 421 echo "calculating QTL's from parallel vectors" > > 422 vec2old_lapw -p -local -$updn > > 423 $exe $def.def $maxproc > > 424 rm $tmp*>&/dev/null > > 425 rm .lapw2${cmplx}para.$$.`hostname`>&/dev/null > > 426 echo "DONE">.lapw2para > > 427 exit 0 > > > > is there anyone who ran into the same problem? > > > > Thanks again, with best regards, > > Tomo > > > > > > -----Original Message----- > > From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at > > zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks > > Sent: Monday, March 07, 2011 10:31 PM > > To: A Mailing list for WIEN2k users > > Subject: Re: [Wien] vec2old_lapw > > > > The vec2old_lapw script is used in a number of places in afm and > > iterative calculations. If you want a special version just for a qtl > > calculation I suggest that you change it to vec2old_mine and add an > > extry in x_lapw, while retaining the original. > > > > I may have misunderstood -- does vec2old fail in a normal iterative > > calculation (e.g. -it or -noHinv)? > > > > 2011/3/7 Tomohiko Tasaka<tasaka at affinity-science.com>: > >> Dear All, > >> > >> when executing "x lapw2 -qtl -p" calculation on PC cluster > >> system(with local SCRATCH), I encounter the following error: > >> > >> Error in LAPW2 > >> 'l2main' - error reading parallel vectors > >> > >> then, I found that it's because that vec2old_lapw script fails to copy > >> the vector files of other machines. to deal with this problem, I modified > >> vec2old_lapw as below(you can find attached): > >> > >> //----------------------------------------------------------- > >> $ diff vec2old_lapw vec2old_lapw.orig > >> 9d8 > >> < set remotecopy = rcp > >> 12d10 > >> < set exechost=`hostname -f` > >> 84c82 > >> < set status=`$remote $machines[$i] "cd $PWD;$remotecopy > >> $SCRATCH/$file.vector${updn}_$i > >> ${exechost}:${SCRATCH}/$file.vector${updn}_$i"` > >> --- > >>> set status=`$remote $machines[$i] "cd $PWD;cp > >>> $SCRATCH/$file.vector${updn}_$i > >> $file.vector${updn}_$i"` > >> //----------------------------------------------------------- > >> > >> so, what do you think about this modification? > >> if there are any problems, incompatibilities, or better solutions, please > >> advise. > >> > >> Thanks in advance for your time and consideration. > >> > >> With best regards, > >> Tomohiko > >> > >> > >> > >> _______________________________________________ > >> Wien mailing list > >> Wien at zeus.theochem.tuwien.ac.at > >> http://zeus.theochem.tuwien.acat/mailman/listinfo/wien > >> > >> > > > > > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > #!/bin/tcsh -f > # > #moving case.vect* to *.old vector files; takes -p; -up/-dn > #copying case.vectorup* to case.vectordn*; takes -p; -up/-dn/-updn > #copying $SCRATCH/case.vector* to case.vector*; takes -p; -up/-dn/-updn > # > set useremote = 1 # using remote shell to launch processes > set remote = ssh > set remotecp = scp > if($remote == rsh ) set remotecp = rcp > set file=`pwd` > set file=$file:t #tail of file-names > > set name = $0 > set bin = $name:h #default directory for WIEN-executables > if (-e $bin/parallel_options) then > source $bin/parallel_options > endif > if ( $?USE_REMOTE ) then > set useremote = $USE_REMOTE > endif > > if( "$1" == '-h' ) goto help > > unset para > if( "$1" == '-p' ) then > set para > shift > #set machines=`grep init .processes | cut -f2 -d: | cut -f1 -d ' ' | xargs` > set machines=`grep " : " .processes | cut -f2 -d: | xargs` > endif > set copy > set updn > unset local > if ( "$1" == '-local' ) then > set local > shift > endif > if ( "$1" == '-up' ) set updn=up > if ( "$1" == '-dn' ) set updn=dn > if ( "$1" == '-updn' ) then > set copy=dn > set updn=up > endif > if ( "$1" == '-dnup' ) then > set copy=up > set updn=dn > endif > > set scratch=./ # set directory for vectors and help files > if ($?SCRATCH) then #if envronment SCRATCH is set > set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ #set $scratch to that value > endif > cd $scratch > if(! $?local) then > setenv PWD $cwd > endif > > if( ! $?para ) then > foreach i ($file.vector${updn}*) > set i1=`echo $i |grep -v -e '\.old'` > if ( $i1 != '' ) then > if (! -z $i ) then > if( $copy == '') then > mv $i1 $i1.old > if($status == 0 ) echo "moving $i1 to $i1.old" > else > set target=`echo $i1 | sed s/vector${updn}/vector${copy}/` > cp $i1 $target > if($status == 0 ) echo "copy $i1 to $target" > endif > endif > endif > end > #---------------------------------------------------------- > > else > > set i=1 > while ( $i <= $#machines ) > if( $copy == '') then > if ($useremote == 1) then > if($?local) then > ### $remote $machines[$i] "cd $PWD;cp $SCRATCH/$file.vector${updn}_$i > $file.vector${updn}_$i" > ### if($status == 0 ) echo copying vector on $machines[$i] from $SCRATCH to > $file.vector${updn}_$i > $remotecp ${machines[$i]}:${SCRATCH}/$file.vector${updn}_$i > ${SCRATCH}/$file.vector${updn}_$i > if($status == 0 ) echo remote_copy vector from > ${machines[$i]}:$SCRATCH/$file.vector${updn}_$i to local $SCRATCH > else > $remote $machines[$i] "cd $PWD;mv $file.vector${updn}_$i > $file.vector${updn}_$i.old" > if($status == 0 ) echo moving vector on $machines[$i] to > $file.vector${updn}_$i.old > endif > else > if(! $?local) then > mv $file.vector${updn}_$i $file.vector${updn}_$i.old > if($status == 0 ) echo moving vector to $file.vector${updn}_$i.old > endif > endif > else > set target=`echo $file.vector${updn}_$i | sed s/vector${updn}/vector${copy}/` > if ($useremote == 1) then > $remote $machines[$i] "cd $PWD;cp $file.vector${updn}_$i $target" > if($status == 0 ) echo copying vector$updn on $machines[$i] to > $file.vector${copy}_$i > else > cp $file.vector${updn}_$i $target > if($status == 0 ) echo copying vector$updn to $target > endif > endif > @ i ++ > end > endif > > exit 0 > help: > echo 'usage: vec2old_lapw [-h -p -local/-up/-dn/-updn ] ' > echo 'vec2old moves case.vect* to *.old; takes -p (using .processes); -up/-dn' > echo 'vec2old -updn copies case.vectorup* to case.vectordn*; takes -p as > first parameter;' > echo 'vec2old -p -local [-up/-dn] copies $SCRATCH/case.vector* to > case.vector*; requires -p, takes -up/-dn;' > echo '-p uses .processes file, requires commensurate k-points/proc-number' > exit 1 > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwienac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... 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