[Wien] parallel running through w2web

[Peter Blaha]

Yes, it is possible to configure w2web with an "execution type" which 
you would have to program so that it communicates properly with your 
queuing system of your supercomputer.
Some guidelines are explained in the UG and some rough templates are 
provided.

However: I would NOT do this job.

w2web is meant as a "beginners tool", in particular for setting up a 
calculation and for calculating some properties (DOS, bands, spectra), 
which otherwise would require a couple of proper steps, which are 
difficult for a novice user.

The scf calculation, however is done by ONE very simple command 
(run_lapw or runsp_lapw) and can and probably should be done "by hand".

On the faq page of www.wien2k.at there are some templates how one can 
setup a job for some queuing systems. Basically all those queuing 
systems are VERY similar, but may need some special adaptations 
according to the specific computer installation (setting of system 
variables, ...).

The basic idea is that this script will create a .machines file on the 
fly, but of course you have to specify how many cores you want to use 
and how they should be divided into k-parallel and mpi-parallel modes.

Please read for this the parallelization section in the UG.

Then try to use one of the scripts at the faq page as template.

On 03/17/2014 06:16 PM, Minghao Zhang wrote:
> Dear WIEN2K users,
>
> We are now a new user of running WIEN2K package and are struggling with
> how to use w2web interface to make k points and mpi parallel running on
> the super computer not locally. Our super computer is based on SGE and
> job queue system.
>
> So first of all is it possible to make parallel running through w2web
> interface directly?
>
> Secondly, I checked the description on the user guide for this part, it
> said we need to make some execution type on the configuration tab. could
> any experienced user give us some hints about this point or even an
> example and description of how to use this execution type?
>
> And if I use w2web interface to direct do parallel running, do I need to
> create and edit a so called .machine file in the working folder?
>
> Look forward to your reply and Best regards,
>
> --
> Minghao, Zhang, Graduate Student.
> Department of NanoEngineering
> University of California, San Diego
> SME Building, room 242C
> 9500 Gilman Drive
> La Jolla, CA 92093
> Cell: 858-956-9058
> e-mail: miz016 at eng.ucsd.edu <mailto:kjcarroll at ucsd.edu>
> Group website: http://ne.ucsd.edu/smeng/
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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