[Wien] parallel calc. without NFS

[Steven Homolya]

Thank you to Peter Blaha, Torsten Andersen and Kevin Jorissen for their
suggestions and for clarifying what files are generated by what programs.

I gather that I can use PBS jobspace for scratch but the case directory
must be common to all nodes, i.e. must be NFS unless all processes run on
the one node (because on the system I'm using PBS jobspace is different
for ea. node). I'll see how I go with local scratch + NFS case. Hopefully
I won't choke the NFS again and upset other users (like I've done before).

-- 
Steven Homolya
School of Physics and Materials Engineering
Monash University, VIC 3800
Australia
Tel: +61 3 9905 3694
Fax: +61 3 9905 3637

On Tue, 15 Jul 2003, Peter Blaha wrote:

> > What about files named *_1, *_2, *_3 etc. in the case directory? I assumed
> > that they were generated by processes 1,2,3 etc. Is this correct? If so
> > *_[1-4] will only exist on node 1, *_[5-8] only on node 2, etc...
> 
> Yes, *_1 files are generated by process 1,...
> 
> Nevertheless, all files are located in the "case" directory, except
> *.vect* and *.help*, which may go into $SCRATCH.
> 
> *.vect* are written by   lapw1 lapw1_i.def     and used by   lapw2 lapw2_i.def,
> and the latter also writes *help*.
> Those are the "biggest" files and they can be considered as "temporary" files
> during scf, thus they can go to $SCRATCH (where we assume that process 1 of
> lapw1 AND 2 runs on the same machine (only valid in "clean" distributions, see
> discussions some time ago).
> 
> *.energy*, *scf1_*, (written by lapw1) need to be present in the common case
> directory.
> 
> lapw2 with "FERMI" reads those *.energy files and creates   *.weigh*, which
> must be available to the respective    lapw2 lapw2_i.def jobs.
> 
> The latter create *.scf2_* and *.clmval*, which must also go to a common
> case directory, since they are summed up by a single
> sumpara sumpara.def i     job.
> 
> Hope, this helps
>                                       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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