Molecular Dynamics

POC: Bruce Palmer, PNNL

1) Multiple independent parallel tasks. This is similar to embarassingly parallel but the individual tasks are themselves parallel, either because they are too large to fit on a single processor or because the user wants to take advantage of large number of available processors
(more processors than tasks are available). Tasks that fall into this category are:

• Various thermodynamic integration/perturbation theory calculations in molecular dynamics
• Numerical evaluation of gradients (can be used on almost any parallel calculation). The availability of these gradients is useful for optimizations.

2) Multiphysics simulations. Different physics simulations that are only loosely coupled use different groups of processors. Some kind of horizontal communication model is required to pass data between the two simulations. Examples would include coupling atmospheric and ocean
models in a climate simulation. One group of processors models the atmosphere and another group models the ocean.

3) Dedicated processor group for IO or concurrent visualization.