[Wien] Error when parsing klist in parallel

[Peter Blaha]

> We are trying to use the k-point parallel version of wien2k on a dual 
> opteron cluster running gentoo linux.
> We compiled wien2k with PGI-5.1 and linking against the acml-2.0 
> libraries. The serial code works on all inidividual nodes. However, 
> when we try to run a "k-point parallel" (using ssh) calculation, the 
> various case.klist_N files are messed up and start with the END flag.

What does    testpara    say ? Does it give the expected 6 processors with
one k-point each ?

It seems you have a buggy Linux, i.e. buggy csh or awk or bc or ... ?

Construct a most simple case. just 2-kpoints and 2 machines.
Then turn on "debug=1"  in $WIENROOT/lapw1para (or testpara)
and try it again. If you don't get enough info, turn on
"full debugging" using    -x  in the first line of lapw1para.

It then prints all actions of this shell script. The output can be quite long,
but comparing this output with the source code and your expectations
should give you a hint where the problem occurs.

> case.klist:
> ==========
>          1    1    1    1    4  8.0 -7.0  1.5        64 k, div: (  4  4  
> 4)
>          2    2    2    1    4 12.0
>          3    4    4    1    4  6.0
>          4    4    3    2    4 24.0
>          5    5    3    3    4  8.0
>          6    4    4    3    4  6.0
> END
> 
> case.klist_1:
> ============
> 
> END -7.0  1.5        64 k, div: (  4  4  4)
> 
> case.klist_2 (etc...):
> =====================
> 
> END -7.0  1.5        64 k, div: (  4  4  4)
> 
> .machines:
> =========
> 
> 100:node001
> #100:node001
> 100:node002
> #100:node002
> 100:node003
> #100:node003
> 100:node004
> #100:node004
> 100:node005
> #100:node005
> 100:node006
> #100:node006
> 
> #granularity:1
> #extrafine
> 
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> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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