[Wien] [Wien2k Users] SGE Queuing System

[Duy Le]

I have some notes, hope those help you:

1. W2web looks simple but it is complicated than command mode. So if
you want to use it, use it for initializing the calculation only. You
should not rely on w2web.

2. mpi or k-parallel or hybrid mod is defined by a file name
.machines. Depend on this .machines file, wien2k will do mpi,
k-parallel, or hybrid mod.
User the wien2k guide to learn the structure of .machines file.
Of course, you have to use also option -p

3. If you use queue system, you have to be able to parse the .machines
file on the fly because you don't know which nodes (cores) you jobs
will use. For this reason, w2web is very complicated.

4. Here is a sample of job file for sge engine
http://www.wien2k.at/reg_user/faq/sge.job
Hope you can get a idea of making job file.


--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Fri, Feb 5, 2010 at 10:05 PM, Ghosh SUDDHASATTWA
<ssghosh at igcar.gov.in> wrote:
> 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
> --------------------------------------------------------------------------
> 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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