Master of Science

thesisScientific libraries are written in a general way in anticipation of a variety of use cases that reduce optimization opportunities. Significant performance gains can be achieved by specializing library code to its execution context: the application in which it is invoked, the input data set used, the architectural platform and its backend compiler. Such specialization is not typically done because it is time-consuming, leads to nonportable code and requires performance-tuning expertise that application scientists may not have. Tool support for library specialization in the above context could potentially reduce the extensive under-standing required while significantly improving performance, code reuse and portability. In this work, we study the performance gains achieved by specializing the sparse linear algebra functions in PETSc (Portable, Extensible Toolkit for Scientific Computation) in the context of three scientific applications on the Hopper Cray XE6 Supercomputer at NERSC. This work takes an initial step towards automating the specialization of scientific libraries. We study the effects of the execution environment on sparse computations and design optimization strategies based on these effects. These strategies include novel techniques that augment well-known source-to-source transformations to significantly improve the quality of the instructions generated by the back end compiler. We use CHiLL (Composable High-Level Loop Transformation Framework) to apply source-level transformations tailored to the special needs of sparse computations. A conceptual framework is proposed where the above strategies are developed and expressed as recipes by experienced performance engineers that can be applied across execution environments. We demonstrate significant performance improvements of more than 1.8X on the library functions and overall gains of 9 to 24% on three scalable applications that use PETSc's sparse matrix capabilities

An object-oriented framework to enable workflow evolution across materials acceleration platforms

Progress in data-driven self-driving laboratories for solving materials grand challenges has accelerated with the advent of machine learning, robotics, and automation, but they are usually designed with specific materials and processes in mind. To develop the next generation of materials acceleration platforms (MAPs), we propose a unified framework to enable collaboration between MAPs, leveraging on object-oriented programming principles using research groups around theworldthatwouldbeabletoeffectively evolveexperimentalworkflows.Wedemonstratetheframeworkvia three experimental case studies from disparate fields to illustrate theevolutionof,andseamlessintegrationbetween,workflows,promoting efficient resource utilization and collaboration. Moving forward, we project our framework on three other research areas that would benefit from such an evolving workflow. Through the wide adoption of our framework, we envision a collaborative, connected, global community of MAPs working together to solve scientific grand challenges.Agency for Science, Technology and Research (A*STAR)National Research Foundation (NRF)Submitted/Accepted versionWe acknowledge funding from Accelerated Materials Development for Manufacturing Program A1898b0043 at A*STAR via the AME Programmatic Fund by the Agency for Science, Technology and Research. K.H. also acknowledges funding from the NRF Fellowship NRF-NRFF13-2021- 0011

An Object-Oriented Framework to Enable Workflow Evolution across Materials Acceleration Platforms

Progress in data-driven self-driving laboratories for solving materials grand challenges has accelerated with the advent of machine learning, robotics and automation but usually designed with specific materials and processes in mind. To develop the next generation of Materials Acceleration Platforms (MAPs), we propose a unified framework to enable collaboration between MAPs, leveraging on object-oriented programming principles using which research groups around the world would be able to effectively evolve experimental workflows. We demonstrate the framework via three experimental case studies from disparate fields to illustrate the evolution of, and seamless integration between workflows, promoting efficient resource utilisation and collaboration. Moving forward, we project our framework on three other research areas that would benefit from such an evolving workflow. Through the wide adoption of our framework, we envision a collaborative, connected, global community of MAPs working together to solve scientific grand challenges