[Wien] Wien 2K Startup

[Malik]

Hi all
I tried to execute the application using the scripts the First Script 
'init-lapw' run well but the second one 'run_lapw' terminated with the 
error message the contents of the file lapw1.error are given below:
lapw1.error
 'INILPW' - can't open unit: 10
 'INILPW' -        filename: /home/malik/wein/work/TIC.vector
 'INILPW' -          status: unknown      form: unformatted
 'LAPW1' - INILPW aborted unsuccessfully.
--------

Help is sought anxiously.
many thanks,

Malik.

Torsten Andersen wrote:

>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
>>>>>>_______________________________________________
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>>>>>>Wien at zeus.theochem.tuwien.ac.at
>>>>>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>>>
>>>>>>
>>>>>>
>>>>>>      
>>>>>>
>>>>>>            
>>>>>>
>>>>>    
>>>>>
>>>>>          
>>>>>
>>>>_______________________________________________
>>>>Wien mailing list
>>>>Wien at zeus.theochem.tuwien.ac.at
>>>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>
>>>>  
>>>>
>>>>        
>>>>
>>>
>>>      
>>>
>>_______________________________________________
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>>
>>    
>>
>
>  
>