Starr Hazard wrote:
The references to parallelization seem to point rather strongly to the SGE scheduler...
Not at all - the 'job' class is simply a bag of 'slave' objects. There is no requirement that you use any particular resource management system. For example, local_slave starts up a slave on the local machine (ideal if you have a multi-core machine). ssh_slave starts up a slave on a machine accessible by ssh, ideal if you have a cluster set up to allow passwordless ssh (or rsh) to individual nodes. The only slave classes which use SGE are sge_pe_slave and sge_qsub_slave. I wrote those because we happen to have an SGE cluster. But there's no reason why you couldn't write your own slaves to use PBS mechanisms.
Can any of the commands eg sge_qsub_job(options, maxslave, seq=(), modeller_path=None, host=None) work with PBS scheduler?
Well, obviously not sge_qsub_job, as the name would suggest, since that is a convenience class for SGE. Just use the regular job base class. If you then have a traditional ssh-to-any-node setup, all you then need to do is loop over the nodes in your machine file and make an ssh_slave for each one. Alternatively, it would be pretty simple to write a class that used the PBS TM mechanism via something like mpiexec. I suggest you put the result into the Modeller wiki, so that other PBS users can use or modify it.
Ben Webb, Modeller Caretaker -- modeller-care@salilab.org http://www.salilab.org/modeller/ Modeller mail list: http://salilab.org/mailman/listinfo/modeller_usage