Utilizing Dataflow-based Execution for Coupled Cluster Methods

Computational chemistry comprises one of the driving forces of High Performance Computing. In particular, many-body methods, such as Coupled Cluster (CC) methods of the quantum chemistry package NWCHEM, are of particular interest for the applied chemistry community.

Harnessing large fractions of the processing power of modern large scale computing platforms has become increasingly difficult. With the increase in scale, complexity, and heterogeneity of modern platforms, traditional programming models fail to deliver the expected performance scalability. On our way to Exascale and with these extremely hybrid platforms, dataflow-based programming models may be the only viable way for achieving and maintaining computation at scale.

In this paper, we discuss a dataflow-based programming model and its applicability to NWCHEM’s CC methods. Our dataflow version of the CC kernels breaks down the algorithm into fine-grained tasks with explicitly defined data dependencies. As a result, many of the traditional synchronization points can be eliminated, allowing for a dynamic reshaping of the execution based on the ongoing availability of computational resources. We build this experiment using PARSEC – a task-based dataflow-driven execution engine – that enables efficient task scheduling on distributed systems, providing a desirable portability layer for application developers.