[Wien] Wien 2K Startup

[Torsten Andersen]

Dear Malik,

Initialization is done using init_lapw, which users usually should do 
"by hand", since it takes "minutes" only. In order to run the system, 
the run*_lapw scripts are used (see chapter 5). Each of these scripts 
calls several programs, depending on the desired calculation.

If you are using a queue-system, there are many other things to 
consider. For time-limited queues, one need an estimate of the time a 
cycle takes, and to create a queue that is suitable for this. If the 
program is to be distributed over several, at submit time unknown, 
machines, an environment variable has to contain a list of allocated 
CPUs, which can then by the submit script be translated into a .machines 
file for wien2k.

There need to be a scratch directory with a unified name on all nodes 
(but not necessarily a shared directory).

Disk I/O traffic is very high (enormous) in the programs lapwso and 
lapw2. It takes a fast RAID array to make these programs use 100% CPU 
time...

Best regards,
Torsten Andersen.



Malik wrote:
> Dear Tosrsten,
> Many thanks for your help, By Command-line version of the tutorial i 
> mean to say If i have the struct file already with me then what commands 
> i need to execute and in what order to get the results of the application.
> I infact dont know much about wien2k, So i can not validate the output 
> produced by the application as a result of any command.
> I just have to find out a Solution for porting the application on to the 
> Grid. for that i want to know the sequence in which commands must be 
> executed for a successful run.
> 
> Best regards,
> 
> Malik.
> 
> 
> Torsten Andersen wrote:
> 
> 
>>Dear Malik,
>>
>>well, then Chapter 5... these scripts are what w2web calls for running 
>>the programs, except for generating the structure file. w2web is not a 
>>required interface if you know how to use shellscripts...
>>
>>I do not know what you mean by a "command-line version of the tutorial". 
>>It exists in Postscript and PDF in the SRC directory. There is no "help" 
>>mode of the "software"... but you can call the scripts with "-h" to get 
>>hints.
>>
>>Best regards,
>>Torsten.
>>
>>Malik wrote:
>> 
>>
>>
>>>Dear Torsten,
>>>
>>>I wanted to have a Command-line version of the tutorial, the one 
>>>provided in the chapter 3 uses the w2web server and does things in the 
>>>background.
>>>could you  please point to a location where i can find such a tutorial.
>>>many thanks,
>>>
>>>Malik.
>>>
>>>Torsten Andersen wrote:
>>>
>>>
>>>   
>>>
>>>
>>>>It is in the users guide... chapters 3 and 4.
>>>>
>>>>Best regards,
>>>>Torsten Andersen.
>>>>
>>>>Malik wrote:
>>>>
>>>>
>>>>
>>>>     
>>>>
>>>>
>>>>>Hi all,
>>>>>I am a Computer Science Graduate and working for the Wien2K 
>>>>>implementation on Grid with University of Innsbruck.
>>>>>I want to locate a simple tutorial which states the Wien2k Execution on 
>>>>>Linux System in Steps and explains the intermediate input and output of 
>>>>>the application.
>>>>>
>>>>>i shall be very much grateful for any help.
>>>>>
>>>>>
>>>>>Many thanks and best regards,
>>>>>
>>>>>Malik
>>>>>_______________________________________________
>>>>>Wien mailing list
>>>>>Wien at zeus.theochem.tuwien.ac.at
>>>>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>
>>>>> 
>>>>>
>>>>>       
>>>>>
>>>>
>>>>     
>>>>
>>>
>>>_______________________________________________
>>>Wien mailing list
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>>>
>>>   
>>>
>>
>> 
>>
> 
> 
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-- 
Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
AG Hübner, Department of Physics, Kaiserslautern University
http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/