[Wien] parallel running through w2web

[Minghao Zhang]

Thanks for all your kind suggestions and I think I will try the terminal
command first instead of w2web with an "execution type".

 Best regards,


On Wed, Mar 19, 2014 at 1:00 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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
> --------------------------------------------------------------------------
> 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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-- 
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 <kjcarroll at ucsd.edu>
Group website: http://ne.ucsd.edu/smeng/
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