Re: [Wien] runsp_c_lapw issue [unmatched] not solved even after looking on mailing list
On 11/24/2016 08:57 PM, Dr. K. C. Bhamu wrote: > 1. Initialised without any problem. > 2. runsp_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 works fine > but if I run > 3. runsp_c_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 gave me two > problems: > hup: Command not found. > LAPW0 END > ORB END > ORB END > LAPW1 END > LAPW2 END > LAPWDM END > CORE END > CORE END > MIXER END > Unmatched ". > MIXER END > Unmatched ". > in cycle 2 > Ah, the csh! You have got to love a good error message. First question: Does the calculation stop there? I am under the impression that sometimes this “Unmatched "” is sometimes “harmless”. If so, is there any other error message? “Unmatched "” is not even the last output. Second question: are those asterisks (*) part of the output or did you add them? > kcbhamu@Lenovo-B570:~/wien_work/test_case/AAO_LU_50$ csh -v > $WIENROOT/run_lapw -NI -i 1 Third question: You wrote ‘runsp_c’ gave you problems but ‘runsp’ works fine, yet now you are testing ‘run’. What gives? > the out put of this command is this (I do not understand what is mean by > this output) and I see and error message at the bottom: Sometimes, reading the fine manual really helps: ‘man csh’ says (search for ‘-v’) -v Sets the ‘verbose’ shell variable, so that command input is echoed after history substitution. and further down (searching for ‘verbose’ now) verbose If set, causes the words of each command to be printed, after history substitution (if any). Set by the -v command line option. So, first thing I notice in the output that you posted is that “Unmatched "” does not appear! Instead, at the end, you have > lapw1full: > total_exec lapw1 $it0 $para $nohns $readHinv0 $cmplx $scratchstring > LAPW1 - Error > printf "\n> stop error\n" >> $dayfile > printf "\n> stop error\n" > > *> stop error* > *exit 9* which is probably a totally unrelated error. (I suspect it is related to the question which script you are running …) One more comment: > hup > hup: Command not found. I do not know where that comes from since ‘hup’ is supposed to be a csh builtin. (Or is it tcsh only? You can see which version you are running with ‘csh --version’.) Anyway, it should not be a problem. Elias signature.asc Description: OpenPGP digital signature ___ 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
[Wien] runsp_c_lapw issue [unmatched] not solved even after looking on mailing list
Dear Prof. Peter and experts I tried to run DFT(PBE)+U calculation for hexagonal AgAlO2 structure. 1. Initialised without any problem. 2. runsp_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 works fine but if I run 3. runsp_c_lapw -orb -ec 0.0001 -cc 0.0005 -i 2 -fc 2 gave me two problems: A. Vec2old_LAPW command not found and, B. hup: Command not found. LAPW0 END ORB END ORB END LAPW1 END LAPW2 END LAPWDM END CORE END CORE END MIXER END Unmatched ". MIXER END Unmatched ". in cycle 2 I looked over the mailing list and found some useful comments: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12477.html https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10650.html I installed "tcsh" and rerun the calculation in a fresh directory. Now the problem number A. Vec2old_LAPW command not found has gone (I do not thing it is related to tcsh issue as on another mechine I did not observe it). But the problem number B. Unmatched ". is still occuring. Forther digging the mailing list suggested to do the following: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12468.html csh -v $WIENROOT/run_lapw -NI -i 1 kcbhamu@Lenovo-B570:~/wien_work/test_case/AAO_LU_50$ csh -v $WIENROOT/run_lapw -NI -i 1 the out put of this command is this (I do not understand what is mean by this output) and I see and error message at the bottom: hup hup: Command not found. unalias rm unalias mv set nonomatch set name = $0 set bin = $name:h if ! ( -d $bin ) set bin = . set name = $name:t set logfile = :log set tmp = ( :$name ) set scratch = set scratchstring = if ( $?SCRATCH ) then set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ endif set file = `pwd` set file = $file:t set dayfile = $file.dayfile alias testinput 'set errin="!:1";if (! -e !:1 || -z !:1) goto !:2' alias teststatus 'if ($status) goto error' alias testerror 'if (! -z !:1.error) goto error' alias teststop 'if (!:1 == $stopafter ) goto stop' alias cleandayfile 'grep -v "\[" $dayfile >.tmp;' 'mv .tmp $dayfile' alias output 'set date = `date +"(%T)"`;' 'printf "> %s\t%s " "!:*" "$date" >> $dayfile' alias exec '($bin/x !:*) >> $dayfile;' 'teststatus' alias total_exec 'output !:*;' 'exec !:*;' 'cleandayfile;' 'testerror !:1;' 'teststop !:1' alias TOTtoFOR 'sed "s/TOT/FOR/" !:1 > $tmp;' 'mv $tmp !:1' alias FORtoTOT 'sed "s/FOR/TOT/" !:1 > $tmp;' 'mv $tmp !:1' alias IPRINT_inc 'sed "s/0 NUMBER/1 NUMBER/g" !:1 > .case.inc;' 'mv .case.inc !:1' set ccut = 0. set fcut = 0 set ecut = 0.0001 unset ec_conv set cc_conv set fc_conv set ec_test unset ec_test1 unset cc_test unset fc_test set iter = 40 set riter = 99 set stopafter set next set qlimit = 0.05 set in1new = 999 set write_all = -ef set para set nohns set nohns1 = 0 set it set readHinv set it0 unset vec2pratt set itnum=0 set itnum1=0 set so set complex set complex2 set cmplx set cmplx2 set broyd set ctest= ( 0 0 0 ) set etest= ( 0 0 0 ) set msrcount=0 set firstcheck set qdmft set hf set diaghf set nonself set noibz set newklist set redklist set gw set dftd3 set NSLOTS = 1 unset renorm set in1orig unset force unset f_not_conv unset help unset init echo "> ($name) options: $argv" >> $logfile set commandline=`echo "$name $argv " ` alias sb 'shift; breaksw' while ( $#argv ) switch ( $1 ) unset broyd ; sb end while ( $#argv ) switch ( $1 ) shift ; set iter = $1 ; sb end while ( $#argv ) if ( $?help ) goto help if ( $?cc_test ) then if ( $?fc_test ) then if ( $?ec_test1 ) then if ( ! $?ec_test ) then printf "\nCalculating $file in `pwd`\non `hostname` with PID $$\n" > $dayfile echo "using `cat $WIENROOT/VERSION` in $WIENROOT" >> $dayfile printf "\n:LABEL1: Calculations in `pwd`\n:LABEL2: on `hostname` at `date`\n" >> $file.scf echo ":LABEL3: using `cat $WIENROOT/VERSION` in $WIENROOT" >> $file.scf echo ":LABEL4: using the command: $commandline" >> $file.scf if ( "$so" == "-so" && "$hf" == "-hf" ) then if ( "$hf" == "-hf" ) then if ( "$dftd3" == "-dftd3" ) then if ( ( -e $file.in1c ) && ! ( -z $file.in1c ) ) then set vresp testinput $file.inm_vresp no_vresp set testmsr=`head -1 $file.inm | grep "MSR[12]a" | cut -c1-3` set testmsr1=`head -1 $file.inm | grep "MSECa" | cut -c1-5` if ( $testmsr1 == 'MSECa' ) set testmsr=MSR if ( $testmsr == 'MSR' ) then if ( $next != "" ) goto start set next = lapw0 if ! ( -e $file.clmsum ) then if ( $?broyd ) then start: if ( $?init && $testmsr != 'MSR' ) then set icycle=1 set riter_save=$riter printf "\n\nstart \t(%s) " "`date`" >> $dayfile if ( $next == "scf1" ) then echo "with $next ($iter/$riter to go)" >> $dayfile goto $next printf "\ncycle $icycle \t(%s) \t(%s)\n\n" "`date`" "$iter/$riter to go" >> $dayfile testinput $file.in0_grr cont_lapw0 testinput $file.in0 error_input total_exec lapw0 $para LAPW0 END dftd3: if ( "$dftd3" == "-dftd3" ) then if ( $fcut == "0" ) goto lapw1 testinput $file.in1$complex error_input if ( $icycle > = $in1new ) then if ( $in1ori
