Opening lecture Ryan Olson, Cray Research
Panel 1 Opening statements Parallel efficiency
Impact of communication protocols and memory use, MPI-1, MPI-2 and one-sided communication, shared memory and OpenMP, input-output to disk storage from parallel programs.
Wibe de Jong
Panel 1 Discussion Parallel efficiency
Panel 2 Opening statements Parallel Coupled Cluster
Issues related to parallel implementation of algorithms to solve coupled-cluster equations, what is similar to and different from algorithms used in other large-scale parallel software, e.g. molecular dynamics, finite element analysis, weather simulation.
Panel 2 Discussion Parallel Coupled Cluster
Panel 3 Opening statements Benchmarks
Can we define a set of problems that everyone can run with their software on their hardware and report to the community? Similar to the Linpack benchmark in linear algebra, we need some molecules and some properties, energy, gradient, with a list of methods. Maybe also a molecule like a polymer that can be made larger in a defined way to provide more work as the number of processors is increased
P. (Saday) Sadayappan
Panel 4 Discussion Benchmarks
Panel 4 Opening statements Petascale algorithms
What algorithms can we use to scale CC methods to 1,000, 10,000 and 100,000 processors? Do we need all new algorithms? How do we measure performance? How do we debug?
Panel 4 Discussion Petascale algorithms
Conclusions and recommendations
Discussion of the panel topics and formulation of conclusions and recommendations of the workshop. One of the goals of the workshop is to present a report that defines the present status and future needs and direction of parallelization of Coupled-Cluster methods.