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

Joe Landman landman at scalableinformatics.com
Tue Mar 6 22:51:11 GMT 2007

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Hi Trey:

Trey wrote:
> 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.

Was on vacation last week, and tried responding once, but it didn't make it.

> 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 

Ah... Hyperchem.  I remember playing with it a long time ago.

> 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 

Ok.  This is a more general problem than SGE solves.  If you want to 
talk about this offline, we have built a few codes like this in the 
past, mostly for informatics, some for chemical visualization.

> 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.

Yup.  Understood.

> 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.

One of the nicer aspects of this is, if it is done right, it can work on 
many different incarnations of cluster.  Again, probably worth an 
offline conversation.

> Thank you in advance.
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Joseph Landman, Ph.D
Founder and CEO
Scalable Informatics LLC,
email: landman at scalableinformatics.com
web  : http://www.scalableinformatics.com
phone: +1 734 786 8423
fax  : +1 734 786 8452 or +1 866 888 3112
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