[Wien] runtime for lapw2 -qtl -p

[Tomohiko Tasaka]

Hello,

My understanding is that qtl calculation works as a serial
job (except for smp parallel) and your situation is normal.
qtl's -p option only collects parallel vectors.

However, I'm also interested in the runtime/performance for qtl.
Does anyone know how to accelerate this calculation?

Any information would be appreciated.

Best regards,
Tomo

p.s.
For qtl module, when $natom is larger than 14,
file identifiers of qtl.def are conflicted.
I think it's better to replace more great values instead of 50 and 70.


$WIENROOT/x_lapw 

set natom=`head -2 $file.inq | tail -1 | cut -c0-10`
set iatom=1
while ($iatom <= $natom)
set help=`expr 30 + $iatom`
set cf=`expr 50 + $iatom`
set int=`expr 70 + $iatom`
     echo "$help,'$file.qtl$updn$iatom','unknown','formatted',0">>$def
     echo "$cf,'$file.cf$iatom','unknown','formatted',0">>$def
     echo "$int,'$file.int$iatom$updn','unknown','formatted',0">>$def
   @ iatom ++
end


-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of
Ludwig, Christian
Sent: Wednesday, December 17, 2008 11:36 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] runtime for lapw2 -qtl -p

Hello,

I am calculating a 128 atom supercell with a random distribution of a constituent, so no symmetry operations.
The SCF converged in 75 hours (22 iterations, 108 k-points, 16 procs) and now I am running lapw2 -qtl -p to
get the DOS. Since this is not parallel it takes an awful lot of time. Over 50 hours and still running. Now I
cannot help but wonder: Is it normal, that this part takes as long as the total SCF convergence or is there
something wrong?

Kind regards,
Christian
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