[Wien] Pathscale+OpenMPI support

[Peter Blaha]

> Right now the .machines file that gets generated for a 16cpu job 
> *always* looks like this:
> A 32cpu job would always look like this:
> 
> lapw0: compute-0-0:8 compute-0-1:8 compute-0-2:8 compute-0-3:8
> 1:compute-0-0:8
> 1:compute-0-1:8
> 1:compute-0-2:8
> 1:compute-0-3:8
> granularity:1
> extrafine:1

Please note: If a user runs a job with only 2 k-points (or with 5 !!), 
lots of resources get waisted, because only half of the machines are 
actually used (but all 32 nodes are reserved).

> Also, I'm curious if w2web is batch queue aware? If not, I'll have to 
> discourage people from using it.

In w2web one can configure the "execution type". Predefined is just 
"interactive" and "background", but one can configure its own modes,
eg sge8, sge16, ... under "configuration" (directly in w2web).
It is described in the UG at page 170 (w2web configuration) and some
templates are available in $WIENROOT.

Regards
Peter