[Wien] Error when parsing klist in parallel

[Torsten Andersen]

Hello,

probably something is wrong with your installation. Is your csh corrupt?

The division is done by a script, lapw1para. You need functioning unix 
commands to do that - head, tail, csh, awk, grep...

It works for me on a dual-Opteron cluster running

Red Hat Enterprise Linux AS release 3 (Taroon Update 1)

also with PGI-5.1. However, I get problems (of another kind) if I use 
-O5 with the PGI compiler.

Best regards,
Torsten Andersen.


wiener at arcscluster.caltech.edu wrote:
> Hello,
> 
> 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.
> For example, below is a case.klist and the case.klist_1 (the others look
> the same) that results from trying a parallel run. We are using 6 nodes
> in this case and the .machines file is also appended below. 
> This produces a READ error on all the called nodes like so :
> 
> PGFIO-F-231/formatted read/unit=4/error on data conversion.
>  File name = bccV_1e3k.klist_1    formatted, sequential access   record = 
> 1
>  In source file inilpw.f, at line number 405
> 
> Has anyone had the same problem? Any suggestions?
> Thanks,
> Olivier.
> 
> 
> 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
> 
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 

-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/