Quote:Smcclure Dec 26th 10:10 amIf one is without access to University HPC servers, what are some alternative options to running calculations with NWChem? For example, Rackspace allows users to run MPI on their servers...would it be possible to install NWChem on Rackspace and run molecular calculations using a Rackspace account?
It's possible to install NWChem on a service like Rackspace. You may want to ask them beforehand if they have limits on hardware use. Some providers have implicit expectations about how users will treat resources and will object to using 100% CPU for hours, even if you are supposed to be renting a dedicated machine.
You shouldn't expect to usefully parallelize beyond the number of local cores attached to shared memory, unless the compute resource you are renting is built for HPC. In most paid hosting situations, different nodes in the same data center are going to be linked by Ethernet and not optimized for cluster computing.
I don't know about Rackspace specifically but Amazon also has pretty slow and variable disk I/O unless you pay for special I/O optimized units. You may find that direct calculations are faster.
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