[Swift-devel] Falkon and Coaster support for MPI

[Ben Clifford]

On Sun, 29 Jun 2008, Michael Wilde wrote:

> The app that accelerated this discussion is CHARMM for molecular 
> dynamics. CHARMM on BGP with the parameters needed in the use case in 
> question has a long runtime on 1 CPU (24-36 hours), and seems to peak in 
> performance using MPI at 32 CPUS. Runs >6 hours are also not runnable 
> today on the Argonne BGP without a reservation. So the most effective 
> way to use the BGP for some specific CHARMM runs needed by Benoit Roux's 
> group is to run large numbers of multi-hour 32-rank MPI jobs.

OK.

This seems like an interesting application.

I can spend some time working on this in the next few weeks, as long as 
you provide me with the following:

 i) someone who knows how the charmm applications work (eg from Benoit's 
group)

 ii) someone who knows how MPI works on the BG/P (maybe Kamil?)

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