[Wien] [Wien2k Users] SGE Queuing System

[Ghosh SUDDHASATTWA]

Dear Sir, 
My question was on the procedure of running jobs in Wien2k and not
submitting jobs in Wien. 
In case, we have configured Wien2k both by mpi parallel and k-point
parallel, how do we tell through w2web that we want to run the job in mpi
parallel (and not k-point parallel) or for that matter k-point parallel. 
The website http://wiki.cse.ucdavis.edu/support:hpc:software:wien2k gives
some details on how to run jobs in Wien2k by hybrid mode etc. 
What I want to know is how do we specifically tell Wien2k to run by mpi
parallel by w2web. 

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 Peter Blaha
Sent: Wednesday, February 03, 2010 7:52 PM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] [Wien2k Users] SGE Queuing System

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
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Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
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