[Wien] small issue in k-point parallellization script lapwsopara

[Jorissen Kevin]

1/   In the beginning of lapw2para, we find :
 
set machine  = `grep $init .processes | cut -f2 -d: | xargs`
if ($#machine > $maxproc) then
    set machine  = `grep $init .processes |head -$maxproc| cut -f2 -d: | xargs`
endif

$maxproc is the number of machines actually used by lapw1para, and $machine contains all the machines in .machines.  $Maxproc may be greater than, equal to, or smaller than the number of machines in $machine.
 
From these instructions we learn that, if the number of remote jobs (related to number of k-points) is less than the number of available machines, then machines not used by lapw1para, will also not be used for lapw2para.   It does not appear to be a limitation in any way ; the remote jobs would be launched on these first $maxproc machines of  $machine anyway.
 
2/     In lapwsopara, we find only :
 
set machine  = `grep $init .processes |cut -f2 -d: | xargs`

So in this case, all machines are considered.  However, in the section 'postanalysis' we read : 
# postanalysis
echo "   Summary of lapwsopara:" >$tmp
set p = 1
while ($p <= $#machine)
    set m = $runmach[$p]
    cat .timeso_* | grep $m | tr "():" " " | \
            awk '{u += $2; cl += 60*$4+$5} \
                END {print "   '$m'\t user=" u "\t wallclock=" cl}' >>$tmp
    @ p ++
end

$runmach contains the machines that were used.  $machine again contains the available machines - but now ALL available machines.  In the case where more machines are available than is necessary (eg., I make five machines available in .machines, but use only 3 k-points in k-point parallellization), my calculation actually crashes ... due to this stupid issue in postanalysis - the actual calculation is fine !!! :
runmach: Subscript out of range.

3/  I propose therefore to change in the postanalysis of lapwsopara the statement
while ($p <= $#machine)
to
while ($p <= $#runmach)
 
 
Equivalently, one could go for the 'lapw2para - approach', which also avoids the postanalysis problem.
Lapw1para works differently (no runmach there), and doesn't seem to have any problem of this kind.
 
 
regards,
 
Kevin.
 
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