Quantum and Molecular Dynamic packages and Queueing systems

Question

Hi,

from the extense list of Quantum and Molecular Dynamics packages, which ones can be easily "interconnected" to a cluster which works with the queueing systems PBS and Sun Grid Engine?

Or is it there some program or method that allows "packing" all jobs in a PBS or SGE way?

Thanks

Answer 1

Hi Werner

I'll be very surprised if many of the packages on your list cannot be easily run on a cluster under PBS, SGE or both. At their simplest they are just batch job managers so if you can write a command line to execute your chosen program you can write a job script for submission. With SGE, I'm not so familiar with PBS, you can even run interactive jobs on a cluster.

You probably want to know about executing parallel versions of your packages under PBS and SGE. Again, very straightforward if (a) the package is parallelised and (b) the cluster has the right parallelisation system configured.

If you have any more specific questions about particular packages perhaps, you could try posting again, though I suspect that the producers of the package, or their website, is a better place to start than SO.

Regards

Mark