- Allen D. Malony
Next-generation exascale systems will fundamentally expand the reach of biomolecular simulations and the resulting scientific insight, enabling the simulation of larger biological systems (weak scaling), longer timescales (strong scaling), more complex molecular interactions, and robust uncertainty quantification (more accurate sampling).
Solving biological problems that require longer timescales, involve more complex interactions and robust uncertainty quantification will require significant algorithmic improvements that incorporate high-level parallelism and leverage the statistical nature of molecular processes.
Interestingly, many such simulation algorithms require adaptive workflows.
We argue the need for workflow-systems using a building blocks approach to support adaptive workflows on extreme-scale heterogeneous and dynamic resources. We discuss RADICAL-Cybertools as an implementation of the building block concept, and discuss how RADICAL-Cybertools are being used to support adaptive workflows in biomolecular simulations and high-energy physics.
Shantenu Jha, Associate Professor
Department of Electrical and Computer Engineering