Dear Peter, I have an issue with save_lapw (Wien2k 23.2) when calling it from w2web after a parallel calculation. using -d savedir (by checking the box: Save calculation in a directory as specified) results in save_lapw -d -eels savedir this does not happen for a non-parallel calculation. It seems that the p or -p from the parallel execution is transferred to the "savelapw.pl" script and eels is executed because of "$cmdline .= " -eels" if ($p)" in line 50 maybe its better to associate eels with a different character than p.
further, from W2Web, when saving with old to a directory, the command is save_lapw -o -d savedir and the -d overwrites -o such that the new saving scheme is used and not the old one the same appears for save_lapw -o -f or save_lapw -o -s, or other combinations where one of -d, -f, -s appears after -o. reason is the 'set new' in the save_lapw script in the parts case -[D|d]: case -[F|f]: case -[S|s]: I think 'set new' is not necessary to be repeated for -d, -f, -s, because it is already done before the while statements, or is there a special need to have it always in such cases and to supress the old saving scheme? (unset new appears only in -o and -nodel) In my tests, -d -eels savedir or -d -o savedir did not work at all, also from command line. To use -o -d savedir, I also changed the following (mainly just copied from the new scheme) in save_lapw: (but this should be cross-checked to be correct or complete) # old save scheme if ($?new) goto new echo 'Fallback to compatibility mode with "old" save_lapw' foreach i (clmsum clmup clmdn dmatup dmatdn dmatud vorbup vorbdn vorbud struct vrespsum vrespup vrespdn eeceup eecedn r2v r2vdn r2v2 r2v2dn r2v_nonloc r2v_nonlocdn r2v_half r2v_halfdn tausum tauup taudn ) #old# if (! -z $file.$i && -e $file.$i ) cp -p $file.$i $savefile.$i if ($savefile == "") then set to = $i else set to = $savefile.$i:e endif # if (-e $savedir/$to) then # if !($?force) goto exists # endif if !($?silent) echo " $i -> $savedir/$to" if (! -z $i && -e $i) cp -p $i $savedir/$to end set hftest=`grep "HYBRID EIGENVALUES" $file.scf` if($#hftest != 0) then foreach i ( vectorhf vectorhfup vectorhfdn vectorhfso vectorhfsoup vectorhfsodn energyhf energyhfup energyhfdn energyhfso energyhfsoup energyhfsodn energyhf_rbz energyhfup_rbz energyhfdn_rbz weighthf weighthfup weighthfdn weighthf_rbz weighthfup_rbz weighthfdn_rbz weighthfnoso weighthfnosoup weighthfnosodn corewf corewfup corewfdn) #old# if (! -z $file.$i && -e $file.$i ) cp -p $file.$i $savefile.$i if ($savefile == "") then set to = $i else set to = $savefile.$i:e endif if !($?silent) echo " $i -> $savedir/$to" if (! -z $i && -e $i) cp -p $i $savedir/$to end echo "HF calculation detected and corresponding vectorhf, energyhf and weighthf files are also saved (provided they are NOT on '$SCRATCH'" endif if (-e $file.scf ) mv $file.scf $savefile.scf if(! $?nodel) then if (-e $file.broyd1) rm $file.broyd* echo 'broyden files deleted, clm*, dmat*, vorb*, vresp*, tau*, eece*, scf and struct files saved under' $savefile endif exit (0) # new save scheme, includes input files etc. Optional remark: It would also be nice if the hidden .machinesXXX as well as other numbered (XXX) files are removed with clean_lapw and/or save_lapw. For example, I guess the informations of all the case.output1up_XXX files is also contained in case.output1up and similar for output1dn, eenergyup, energydn, and maybe others. When using many cores, the things become sometimes a little unclear and after a while searching/inspecting becomes slow even though harddisc space doesn't matter much to me. In version 21.1 I used the following (without removing empty files), but this might not be complete for 23.2: echo "cleaning `pwd ` " (ls $file.vec* $file.help* $file.vrespva* $file.vrespco* $file.clmsc0* $file.clmsc1* $file.clmscup0* $file.clmscup1* $file.clmscdn0* $file.clmscdn1* $file.clmval_* $file.clmvalup_* $file.clmvaldn_* $file.output0[1-9]0[0-9] $file.output00[1-9][0-9] $file.output0[1-9][1-9][0-9] $file.output1_*_proc* $file.output1up_*_proc* $file.output1dn_*_proc* $file.output2_* $file.output2up_* $file.output2upeece_* $file.output2dn_* $file.output2dneece_* $file.recprlist $file.scfdm_* $file.scfdmup_* $file.scfdmdn_* $file.dmat_[0-9]* $file.dmatup_[0-9]* $file.dmatdn_[0-9]* $file.dmatud_[0-9]* > cleanfilelist1 )>& /dev/null set a=`cat cleanfilelist1` (ls $file.storeHinv* $file.nsh* $file.vint* $file.storeHinv* $file.nval* $file.broy* $file.*_old *~ $file.corew* fort.* ftn* *.error > cleanfilelist2 )>& /dev/null set a1=`cat cleanfilelist2` (ls .command* .running* .lapw?para .time?_* .tmp? :parallel* This_file* .processes .script .mist* .time_* :log STDOUT $file.klist_[0-9]* $file.weight* .in.tmp* *.def *.scf1*_* *.scf2*_* *.tmp* > cleanfilelist3 )>& /dev/null set a2=`cat cleanfilelist3` # added more files by GHF (ls $file.energy_* $file.energyup_* $file.energydn_* $file.energydum_* $file.output1_* $file.output1up_* $file.output1dn_* $file.klist_band_* > cleanfilelist4 )>& /dev/null set a3=`cat cleanfilelist4` (ls $file.energyso_* $file.energysodn_* $file.normsodn_* $file.normsoup_* $file.outputso_* $file.scfso_* $file.energysoup_* $file.outputdm_* $file.normso_* > cleanfilelist5 )>& /dev/null set a4=`cat cleanfilelist5` (ls $file.current_int_x_* $file.current_int_y_* $file.current_int_z_* $file.current_spheres_x_* $file.current_spheres_y_* $file.current_spheres_z_* $file.xim* $file.outputnmr_current* $file.restartnmr* nmr.err.* nmr.out.* > cleanfilelist6 )>& /dev/null set a5=`cat cleanfilelist6` (ls .machine[0-9]* runlapw1_* .stdout2_* .stdoutso_* .temp2_* .tempso_* .timeir_* .timeso_* > cleanfilelist7 )>& /dev/null set a6=`cat cleanfilelist7` rm cleanfilelist* if ( "$silent" == '-s') then foreach i ($a $a1 $a2 $a3 $a4 $a5 $a6) rm $i end exit (0) else foreach i ($a $a1 $a2 $a3 $a4 $a5 $a6) ls $i rm $i end echo ' all large (unnecessary) files deleted\! ' exit (0) endif Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Physics Johannes Gutenberg - University 55099 Mainz _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html