[Wien] Problem in x-optic
Peeyush kumar kamlesh
peeyush.physik.rku at gmail.com
Sat Feb 15 20:30:54 CET 2020
Thank you so much sir.
Now it is working fine.
Best Regards
On Sun, Feb 16, 2020 at 12:33 AM Peeyush kumar kamlesh <
peeyush.physik.rku at gmail.com> wrote:
> Dear Sir,
> Last time when I was calculation optical properties using hf potential
> then i got some error. Then Peter Blaha sir suggested to remove that /. And
> problem was solved by doing this. Thats why this / is not here.
>
> Best Regards
>
> On Sat, Feb 15, 2020 at 11:52 PM Peeyush kumar kamlesh <
> peeyush.physik.rku at gmail.com> wrote:
>
>> Dear Gavin Sir,
>> opticpara_lapw file is as follows:
>>
>> #!/bin/tcsh -f
>> #
>> # Run optic in parallel mode
>> #
>> # $Author: M.Lee $
>> #
>>
>> touch .lock_
>> foreach i (.lock_*)
>> rm $i
>> end
>>
>> onintr exit
>> set name = $0
>> set bin = $name:h #default directory for WIEN-executables
>> if !(-d $bin) set bin = .
>> set name = $name:t
>>
>> unalias rm
>> alias testinput 'if (! -e \!:1 || -z \!:1) goto \!:2'
>> alias testerror 'if (! -z \!:1.error) goto error'
>>
>> set t = time
>> set cmplx
>> set log = :parallel
>> set defmach = `hostname`
>> set updn # spinpolarization switch
>> set dnup = 'dn' # spinpolarization switch
>> set sc # semicore-switch
>> set hf # hybrid-switch
>> set so # spinorbit-switch
>> set remote = ssh
>> set tmp_dir = /tmp
>> set init = init:
>> set res = residue:
>> set taskset0
>> set taskset='no'
>>
>> set scratch =
>>
>> if ( $?SCRATCH && $SCRATCH != '') then
>> set scratch=`echo $SCRATCH | sed -e 's/\/$//'` # we are afraid
>> # different settings in different
>> # computing centers
>> #use global variable for scratch if set
>> endif
>>
>>
>>
>> ############################################################################
>> # In this section use 0 to turn of an option, 1 to turn it on,
>> # respectively choose a value
>>
>> set useremote = 1 # using remote shell to launch processes
>> setenv DELAY 0.1 # delay launching of processes by n
>> seconds
>> set debug = 0 # set verbosity of debugging output
>>
>>
>> ############################################################################
>> # and now we look if we should override the defaults
>> if (-e $bin/parallel_options) then
>> source $bin/parallel_options
>> endif
>> if ( $?TASKSET ) then
>> set taskset="$TASKSET"
>> endif
>> if ( $?USE_REMOTE ) then
>> set useremote = $USE_REMOTE
>> endif
>>
>> ############################################################################
>>
>> set tmp = $tmp_dir/opticpara.$user.$$
>> set tmp2 = $tmp_dir/opticpara.$user.$$_2
>>
>> if ($#argv < 1) then
>> echo usage: $0 deffile
>> exit
>> endif
>>
>> while ($#argv)
>> switch ($1)
>> case -h:
>> case -H:
>> set help
>> shift; breaksw
>> case -c:
>> set cmplx = c
>> shift; breaksw
>> case -up:
>> set updn = 'up'
>> set dnup = 'dn'
>> shift; breaksw
>> case -dn:
>> set updn = 'dn'
>> set dnup = 'up'
>> shift; breaksw
>> case -hf:
>> set hf = 'hf'
>> shift; breaksw
>> case -so:
>> set so = 'so'
>> shift; breaksw
>> case -sc:
>> set sc = 's'
>> shift; breaksw
>> default:
>> set def = $1:r
>> shift; breaksw
>> endsw
>> end
>>
>> set exe = $bin/optic$cmplx
>> set exe = optic$cmplx
>>
>> #are we running parallel?
>> testinput .processes single
>> echo "running OPTIC in parallel mode"
>> echo "RUNNING" >.opticpara
>>
>> #before we start, we wipe away all parallel error files
>> if ( -e optic_1.error ) rm *optic_*.error
>> if ( -e .timeop_1) rm .timeop_*
>>
>> if (-e .machines.help) rm .machines.help
>>
>> grep -v $init .processes|grep : | grep -v $res >$tmp2
>> set mist = `wc $tmp2 `
>> set maxproc = $mist[1]
>> #set machine = `grep $init .processes |cut -f2 -d: | xargs`
>> set machine = `grep -v $init .processes |grep : | grep -v $res | cut -f2
>> -d: | xargs`
>>
>> set lockfile = `cut -f2 -d: $tmp2 | awk '{print $1 NR}'|xargs`
>> set residue = `grep $res .processes|cut -f2 -d:`
>> if ($residue == "") unset residue
>>
>> if ($debug > 0) echo machines: $machine
>>
>> echo "** " Error in Parallel OPTIC >$def.error
>> #bounding cpus
>> set p_cpu_bound = ($machine)
>> set i=1
>> set cpu=0
>> set old=old
>> while ($i <= $#p_cpu_bound)
>> if($old != $p_cpu_bound[$i]) then
>> set cpu=0
>> endif
>> set old=$p_cpu_bound[$i]
>> set p_cpu_bound[$i] = $cpu
>> @ cpu ++
>> @ i ++
>> end
>> #echo $machine
>> #echo $p_cpu_bound
>>
>> #get name of case
>> setenv PWD `pwd|sed "s/tmp_mnt\///"`
>> #echo $PWD
>> setenv PWD $cwd
>> set case = $PWD
>> set case = $case:t
>> if ($case == "") then
>> echo "ERROR: cannot detect working directory $cwd -> exit"
>> exit 1
>> endif
>> ####set case = $case:r #head of file-names
>> if ($debug > 0) echo Setting up case $case for parallel execution
>> if ($debug > 0) echo of OPTIC
>> if ($debug > 0) echo " "
>> #
>>
>> #creating def files
>> if ($debug > 0) echo " "
>> if ($debug > 0) echo -n "creating "$def"_*.def: "
>> set i = 1
>> while ($i <= $maxproc)
>> if ($debug > 0) echo -n "$i "
>> cp $def.def .tmp
>> #subsituting in files:
>> cat <<theend >.script
>> s/vector$hf$so$dnup/&_$i/w .mist
>> s/vector$hf$so$updn/&_$i/w .mist
>> s/outputop/&_$i/w .mist
>> s/symmat/&_$i/w .mist
>> s/symma1/&_$i/w .mist
>> s/symma2/&_$i/w .mist
>> s/mommat2/&_$i/w .mist
>> s/mat_diag/&_$i/w .mist
>> s/mme/&_$i/w .mist
>> s/symop/&_$i/w .mist
>>
>> theend
>>
>> sed -f .script .tmp > .tmp1
>> sed "s/vector_${i}_$i\&dn/vectordn_$i/" .tmp1>.tmp2
>> sed "s/vector_${i}_$i\&up/vectorup_$i/" .tmp2>.tmp1
>> sed "s/vector_${i}dn_$i/vectordn_$i/" .tmp1>.tmp2
>> sed "s/vector_${i}_$i/vector_$i/" .tmp2>.tmp1
>> sed "s/vectorhf_${i}dn_$i/vectorhfdn_$i/" .tmp1> .tmp2
>> sed "s/vectorso_${i}dn_$i/vectorsodn_$i/" .tmp2> "$def"_$i.def
>> #similar fix for SO necessary
>>
>> @ i ++
>> end
>> if ($debug > 0) echo " "
>>
>>
>> #starting processes
>> if ($debug > 0) echo " "
>> if ($debug > 0) echo "starting process: "
>>
>> echo "-> "starting parallel optic at `date` >>$log
>>
>> set loop = 0
>> set endloop = 0
>> set runmach = ""
>> echo "files:$maxproc" >.processes2
>> # change working dir because of problems with automounted directories
>> # cd $cwd
>> while ($loop < $maxproc)
>> set p = 1
>> if ($?residue && $?resok) set p = 2
>> while ($p <= $#machine)
>> if ($loop < $maxproc) then
>> if !(-e .lock_$lockfile[$p]) then
>> @ loop ++
>> echo "${loop}:${maxproc} : $p_cpu_bound[$p]" >.processes2
>> if ($debug > 0) echo prepare $loop on $machine[$p]
>> set runmach = ($runmach $machine[$p])
>> echo $runmach >>.processes2
>> if ($debug > 1) echo " > $exe ${def}_${loop}.def on $machine[$p]"
>> if ($debug > 1) echo " > $exe ${def}_${loop}.def on
>> $machine[$p]">>$log
>> if ($useremote == 1) then
>> if ($debug > 1) echo use remote
>> touch .lock_$lockfile[$p]
>> echo -n "$runmach[$loop] ">.timeop_$loop
>> if("$taskset" != 'no') set taskset0="$taskset
>> $p_cpu_bound[$p]"
>> ($remote $machine[$p] "cd $PWD;$t $taskset0 $exe ${def}_${loop}.def;rm -f
>> .lock_$lockfile[$p]") >>.timeop_$loop &
>> else
>> if ($debug > 1) echo not using remote shell
>> touch .lock_$lockfile[$p]
>> echo -n "$runmach[$loop] " >.timeop_$loop
>> (cd $PWD;$t $exe ${def}_${loop}.def;rm -f .lock_$lockfile[$p])
>> >>.timeop_$loop &
>> endif
>> endif
>> if ($debug > 1) echo sleeping for $DELAY seconds
>> sleep $DELAY
>> jobs -l >.optic${cmplx}para.$$.`hostname`
>> endif
>> @ p ++
>> end
>> end
>>
>> #wait for execution to be completed
>> if ($debug > 0) echo " "
>> if ($debug > 0) echo "waiting for processes: "
>> wait
>>
>>
>> set i = 1
>> while ($i <= $maxproc)
>> testerror "$def"_$i
>> @ i ++
>> end
>>
>> #cpu summary:
>> set i = 1
>> while ($i <= $maxproc)
>> # echo " "`cat .timeop_$i`
>> #fix for bash timing
>> bashtime2csh.pl_lapw .timeop_$i > .time_tmp
>> mv .time_tmp .timeop_$i
>> echo " "`cat .timeop_$i` >>$log
>> @ i ++
>> end
>>
>> # postanalysis
>> echo " Summary of opticpara:" >$tmp
>> set p = 1
>> while ($p <= $#machine)
>> set m = $runmach[$p]
>> cat .timeop_* | grep $m | tr "():" " " | \
>> awk '{u += $2; cl += 60*$4+$5} \
>> END {print " '$m'\t user=" u "\t wallclock=" cl}' >>$tmp
>> @ p ++
>> end
>>
>> uniq < $tmp |tee -a $log
>>
>> echo "<- "done at `date` >>$log
>>
>> # concatenating the case.symmat files and case.mommat files
>>
>> if (-e $case.symop) rm $case.symop
>> if (-e ${scratch}$case.mme$updn) rm ${scratch}$case.mme$updn
>> if (-e ${scratch}$case.symmat$updn) rm ${scratch}$case.symmat$updn
>> if (-e ${scratch}$case.mommat2$updn) rm ${scratch}$case.mommat2$updn
>> if (-e ${scratch}$case.mat_diag$updn) rm ${scratch}$case.mat_diag$updn
>> touch ${scratch}$case.symmat$updn
>> touch ${scratch}$case.mommat2$updn
>> touch ${scratch}$case.mat_diag$updn
>> touch ${scratch}$case.mme$updn
>>
>> mv $case.symop_1 $case.symop
>> rm $case.symop_*
>> if( "$hf" != "hf" ) then
>> opticcopy_lapw
>> endif
>>
>> set i = 1
>> while ($i <= $maxproc)
>> if ( $i == 1 ) then
>> # testinput $case.symmat_$i$updn scratchwarning
>> cat ${scratch}$case.symmat_$i$updn > ${scratch}$case.symmat$updn
>> cat ${scratch}$case.symma1_${i}$updn > ${scratch}$case.symma1$updn
>> cat ${scratch}$case.symma2_${i}$updn > ${scratch}$case.symma2$updn
>> if (-e ${scratch}$case.mommat2_$i$updn) then
>> cat ${scratch}$case.mommat2_$i$updn >
>> ${scratch}$case.mommat2$updn
>> endif
>> cat ${scratch}$case.mat_diag_$i$updn > ${scratch}$case.mat_diag$updn
>> cat ${scratch}$case.mme_$i$updn > ${scratch}$case.mme$updn
>> else
>> tail -n +2 ${scratch}$case.symmat_$i$updn >>
>> ${scratch}$case.symmat$updn
>> tail -n +2 ${scratch}$case.symma1_${i}$updn >>
>> ${scratch}$case.symma1$updn
>> tail -n +2 ${scratch}$case.symma2_${i}$updn >>
>> ${scratch}$case.symma2$updn
>> if (-e ${scratch}$case.mommat2_$i$updn) then
>> tail -n +2 ${scratch}$case.mommat2_$i$updn >>
>> ${scratch}$case.mommat2$updn
>> endif
>> tail -n +2 ${scratch}$case.mat_diag_$i$updn >>
>> ${scratch}$case.mat_diag$updn
>> tail -n +2 ${scratch}$case.mme_$i$updn >> ${scratch}$case.mme$updn
>> endif
>> rm ${scratch}$case.symmat_$i$updn
>> rm -f ${scratch}$case.mommat2_$i$updn
>> rm ${scratch}$case.mat_diag_$i$updn
>> rm ${scratch}$case.mme_$i$updn
>> @ i ++
>> end
>>
>> echo "<- "done at `date` >>$log
>> echo
>> "-----------------------------------------------------------------">>$log
>> rm $def.error
>> #rm .in.tmp .in.tmp1
>> touch $def.error
>> rm $tmp* >&/dev/null
>> rm .optic${cmplx}para.$$.`hostname` >&/dev/null
>> echo "DONE" >.opticpara
>> exit 0
>>
>> single:
>> echo "running in single mode"
>> $exe $def.def
>> rm $tmp* >&/dev/null
>> rm .optic${cmplx}para.$$.`hostname` >&/dev/null
>> exit 0
>>
>> scratchwarning:
>> echo "Could not find $case.symmat_$i$updn , which is probably because you
>> used a scratch directory $SCRATCH"
>> echo "Copy these files from the remote machines and concatenate them
>> yourself"
>> echo "with commands like (for all your parallel calculations i):"
>> echo " cat $case.symmat_"'$i'"$updn >> $case.symmat$updn when
>> $i =1a "
>> echo " tail -n +2 $case.symmat_"'$i'"$updn >> $case.symmat$updn else"
>> exit 1
>>
>> error:
>> echo "** " OPTIC crashed!
>> echo "** " OPTIC crashed at `date`>>$log
>> echo "** " check ERROR FILES! >>$log
>> echo
>> "-----------------------------------------------------------------">>$log
>> echo "** " Error in Parallel OPTIC >>$def.error
>> rm $tmp* >&/dev/null
>> rm .optic${cmplx}para.$$.`hostname` >&/dev/null
>> echo "ERROR" >.opticpara
>> exit 1
>>
>
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