[Wien] Error in lapw1para_lapw script causing errors when running parallel lapw2

["Paweł Leśniak, IFMPAN"]

W dniu 2009-06-16 23:25, Peter Blaha pisze:
> Can you send me your    .machines   file
> (and eventually some options set in $WIENROOT/parallel_options)
>
$ cat .machines
granularity:1
1:b03
1:b03
1:b03
1:b03

$ cat /opt/phys/wien2k_09.1.test/parallel_options
setenv USE_REMOTE 1
setenv WIEN_GRANULARITY 1

> I cannot remember such a problem and we do k-parallelization since 
> many years. (Although I admit, usually I create my .machines file in a 
> "meaningful" way).
That's the point. Sometimes it works ok, but sometimes it's needed to 
change number of k-points so reduced number of k-points is dividable by 
"number of cpus". That's because of missing two k-points caused by 
mistake in line 444th.

I've checked older versions of WIEN2k  (versions 7th and 8th) and 
there's the same problem. I've no older versions installed anywhere, so 
I'm unable to check how old this mistake is.

I've sent previously klists with original formula and corrected one, 
where you can see that corrected formula produces correct split of 
k-points. There's also mistake caused by this corrupted formula in 
manual. We can read: "When using iterative diagonalization" or the 
$SCRATCH variable (...), the ratio (k-points / processors must be 
integer (...)" which is not correct at all - just correction of formula 
in line 444th is needed.

Indeed I am using $SCRATCH variable. I've also checked -it switch and it 
works with k-points splitted 2/2/2/2/1  on 4 cpus.

Pawel Lesniak