[Wien] k-point parallelization in WIEN2K_09.1

[Renate Dohmen]

Dear Prof. Blaha,

may I point out a mistake in the siteconfig file of Wien2k_09.2 we 
shortly detected when one of our users at RZG had a problem. The 
questionable section (l. 842-852) is

------------  part of siteconfig  ----------------------------
if !("$input" == "") then
         if ($input == "y" || $input == "Y") then
           echo "setenv USE_REMOTE 0" >parallel_options
           echo "setenv MPI_REMOTE 0" >parallel_options
           echo "setenv WIEN_GRANULARITY 1" >>parallel_options
           set shmem
         else
           echo "setenv USE_REMOTE 1" >parallel_options
           echo "setenv MPI_REMOTE 1" >parallel_options
           echo "setenv WIEN_GRANULARITY 1" >>parallel_options
         endif
------------  part of siteconfig ------------------------------

I think in line 845 it has to be:
           echo "setenv MPI_REMOTE 0" >>parallel_options
and in line 850:
           echo "setenv MPI_REMOTE 1" >>parallel_options
because otherwise parallel_options file is overwritten and the setting 
of USE_REMOTE is lost.

The mail of Khakhaber Jandieri reminded me that I wanted to inform you 
about this.

Best regards,
Renate Dohmen

Kakhaber Jandieri wrote:
> Dear Prof. Blaha
> 
> setenv USE_REMOTE 1  solved all existed problems.
> k-point parallelization runs successfully in WIEN2K_09.1 with correct 
> distribution of the tasks between the reserved nodes.
> MPI-parallelization is also OK.
> 
> Thank you very much.
> 
> 
------------------------------
Dr. Renate Dohmen
Rechenzentrum Garching der MPG
Boltzmannstr. 2
D-85748 Garching
Tel.: +49 - 89 - 3299 2235
Fax:  +49 - 89 - 3299 1301