Towards analysis-driven scientific software architecture: The case for abstract data type calculus

Abstract. This article approaches scientific software architecture from three analytical paths. Each path examines discrete time advancement of multiphysics phenomena governed by coupled differential equations. The new object-oriented Fortran 2003 constructs provide a formal syntax for an abstract data type (ADT) calculus. The first analysis uses traditional object-oriented software design metrics to demonstrate the high cohesion and low coupling associated with the calculus. A second analysis from the viewpoint of computational complexity theory demonstrates that a more representative bug search strategy than that considered by Rouson et al. (ACM Trans. Math. Soft. 3

Design metrics in quantum turbulence simulations: How physics influences software architecture,

Abstract. The information hiding philosophy of object-oriented programming encourages localizing data structures within objects rather than sharing data globally across different classes of objects. This emphasis on local data leads naturally to fine-grained data abstractions, particularly in scientific simulations involving large collections of small, discrete physical or mathematical objects. This paper focuses on a subset of such simulations where dynamically reconfigurable links bind the objects together. It is demonstrated that fine-grained data structures reduce the complexity of local operations on the data at the potential expense of increased global operation complexity. Two metrics are used to describe data structures: granularity is the number of instantiations required to cover the data space, whereas extent is the continuously traversable length of the data along a given direction. These definitions are applied to two abstractions for simulating the turbulent motion of quantum vortices in superfluid liquid helium. Several local and global operations on a fine-grained linked list are compared with those on a coarse-grained array. It is demonstrated that fine-grained data structures recover the simplicity of more coarse-grained structures if maximal extent is maintained as the granularity increases

High-performance design patterns for modern Fortran

This paper presents ideas for using coordinate-free numerics in modern Fortran to achieve code flexibility in the partial differential equation (PDE) domain. We also show how Fortran, over the last few decades, has changed to become a language well-suited for state-of-the-art software development. Fortran’s new coarray distributed data structure, the language’s class mechanism, and its side-effect-free, pure procedure capability provide the scaffolding on which we implement HPC software. These features empower compilers to organize parallel computations with efficient communication. We present some programming patterns that support asynchronous evaluation of expressions comprised of parallel operations on distributed data. We implemented these patterns using coarrays and the message passing interface (MPI). We compared the codes’ complexity and performance. The MPI code is much more complex and depends on external libraries. The MPI code on Cray hardware using the Cray compiler is 1.5–2 times faster than the coarray code on the same hardware. The Intel compiler implements coarrays atop Intel’s MPI library with the result apparently being 2–2.5 times slower than manually coded MPI despite exhibiting nearly linear scaling efficiency. As compilers mature and further improvements to coarrays comes in Fortran 2015, we expect this performance gap to narrow.publishedVersio

Development and performance comparison of MPI and Fortran Coarrays within an atmospheric research model

A mini-application of The Intermediate Complexity Research (ICAR) Model offers an opportunity to compare the costs and performance of the Message Passing Interface (MPI) versus coarray Fortran, two methods of communication across processes. The application requires repeated communication of halo regions, which is performed with either MPI or coarrays. The MPI communication is done using non-blocking two-sided communication, while the coarray library is implemented using a one-sided MPI or OpenSHMEM communication backend. We examine the development cost in addition to strong and weak scalability analysis to understand the performance costs

Giving RSEs a Larger Stage through the Better Scientific Software Fellowship

The Better Scientific Software Fellowship (BSSwF) was launched in 2018 to foster and promote practices, processes, and tools to improve developer productivity and software sustainability of scientific codes. BSSwF's vision is to grow the community with practitioners, leaders, mentors, and consultants to increase the visibility of scientific software production and sustainability. Over the last five years, many fellowship recipients and honorable mentions have identified as research software engineers (RSEs). This paper provides case studies from several of the program's participants to illustrate some of the diverse ways BSSwF has benefited both the RSE and scientific communities. In an environment where the contributions of RSEs are too often undervalued, we believe that programs such as BSSwF can be a valuable means to recognize and encourage community members to step outside of their regular commitments and expand on their work, collaborations and ideas for a larger audience.Comment: submitted to Computing in Science & Engineering (CiSE), Special Issue on the Future of Research Software Engineers in the U

Caffeine: CoArray Fortran Framework of Efficient Interfaces to Network Environments

This paper provides an introduction to the CoArray Fortran Framework of Efficient Interfaces to Network Environments (Caffeine), a parallel runtime library built atop the GASNet-EX exascale networking library. Caffeine leverages several non-parallel Fortran features to write type- and rank-agnostic interfaces and corresponding procedure definitions that support parallel Fortran 2018 features, including communication, collective operations, and related services. One major goal is to develop a runtime library that can eventually be considered for adoption by LLVM Flang, enabling that compiler to support the parallel features of Fortran. The paper describes the motivations behind Caffeine's design and implementation decisions, details the current state of Caffeine's development, and previews future work. We explain how the design and implementation offer benefits related to software sustainability by lowering the barrier to user contributions, reducing complexity through the use of Fortran 2018 C-interoperability features, and high performance through the use of a lightweight communication substrate