[GE users] Better explaination on what I need to test with.

Trey trey at hyper.com
Tue Mar 6 22:37:34 GMT 2007


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I tried to ask this before, but in my haste I confused a ton of people 
and lost track of what exactly I was needing to ask myself.


What we have is a piece of software that you do molecular modeling with 
as well as calculations with.  These calculations if done on a single 
work station will quite often bog down the PC if not lock it up, if the 
resources are not enough and the calculation is far to larger.  So with 
the Scientific community gravitating more and more to Linux clusters to 
do the work, we are attempting to gravitate some form of our product to 
meet this need.

We will have a windows GUI that you will draw the molecule and then 
initiate the calculation, then send it to the cluster to do the work. 
In our software we already have some sort of ability to call other 
servers to do this via the IP address/Name.  We are going to develop 
linux backends to do the calculations themselves.  Once the calculation 
is complete it will then send it back to the windows GUI.

What I need is some sort of script that will issue qsub commands via a 
some custom service/listener that translate the client's request into a 
qsub command.  then once it is done, will send it back to the windows 
GUI.  Knowing that SGE isn't the only clustering software out there, we 
are trying to come up with a custom generic script to function on SGE as 
what we need and then use that to help come up with one that can move to 
the forms of clustering software.  Hence the reason we cant use a direct 
qsub call in the software itself.  We need something on the cluster side 
itself.

Knowing I am far from a Linux expert, I am working on this far from the 
time we actually need it done.  The learning curve is a big one on my 
side since I am the only one on it and need as much help as I can get.


Thank you in advance.

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