[Wien] [Wien2k Users] SGE Queuing System

[Peter Blaha]

If you really want to "click" (means use w2web), you have to configure
YOURSELF an "execution type", which submits a job to your queuing system
(SGE).
How to do this is briefly sketched in the UG (section 11.3). Together
with the provided templates (also on the faq section on www.wien2k.at)
it should be possible to do this, but it requires some (advanced)
knowledge on scripting.

Personally, I think this is rather useless anyway, because using a
computer with queuing system requires anyway that you learn and use some
commands specific for this queing system and thus you can also submit the job
by typing    "qsub job"  (instead of "clicking".

Use w2web for    initialization and for analysis (tasks), but run the scf cycle
(or min_lapw) from the command line.



Ghosh SUDDHASATTWA schrieb:
> Thanks Marks for the reply. 
> That means if we configure Wien2k by mpi parallel, then by clicking the
> parallel option in w2web, it is most likely (if our machines file is
> correct) that it will run mpi_lapw! and not lapw. 
> 
> Suddhasattwa Ghosh 
> 
> 
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Laurence Marks
> Sent: Wednesday, February 03, 2010 7:28 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] [Wien2k Users] SGE Queuing System
> 
> I think the answer to your question is that Wien2k does not know, you
> as the user are responsible for this, an appropriate submission script
> as well as having the right form of the .machines file. You should do
> some google searching of documents on SGE, and you will almost
> certainly have to submit jobs outside of w2web.
> 
> 2010/2/3 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>:
>> Dear Prof. Blaha,
>>
>> I have posted this mail before. Unfortunately, I have not got any response
>> so far. Since I am fairly a new user of Wien2k, I would kindly request you
>> to help me in this regard.
>>
>> I would like to configure Wien2k in mpi parallel and k-point mode.
>>
>> My system is SGE.
>>
>> I would like to know as to how by w2web we can ask Wien2k to work by mpi
>> parallel or through by k-point parallel. How Wien2k knows that my job
>> submission system is SGE and not PBS.
>>
>>
>>
>> Kindly reply.
>>
>> Suddhasattwa Ghosh
>>
>>
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
> 
> 
> 

-- 

                                       P.Blaha
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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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