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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations

elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron–phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as inputs, it can calculate the effect of the non-equilibrium phonons on the electronic transport (phonon drag) and non-equilibrium electrons on the phononic transport (electron drag) in a fully self-consistent manner and obeying the constraints mandated by thermodynamics. It can calculate the lattice, charge, and thermoelectric transport coefficients for the temperature gradient and electric fields, and the effect of the mutual electron–phonon drag on these transport properties. The code fully exploits the symmetries of the crystal and the transport-active window to allow the sampling of extremely fine electron and phonon wave vector meshes required for accurately capturing the drag phenomena. The corray feature of modern Fortran, which offers native and convenient support for parallelization, is utilized. The code is compact, readable, well-documented, and extensible by design.

electron drag↗

FY21 MCNP ® Updates for the Nuclear Criticality Safety Program [Slides]

LANL has devoted a substantial amount effort toward the MCNP6.3 release over the past year by improving many of their processes, infrastructure, and capabilities. Many new resources in support of the MCNP code and DOE NCSP applications are coming online now. LANL is excited to receive feedback on all of the new and improved capabilities that will be packaged with MCNP6.3.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Agile Acceleration of LLVM Flang Support for Fortran 2018 Parallel Programming

The LLVM Flang compiler ("Flang") is currently Fortran 95 compliant, and the frontend can parse Fortran 2018. However, Flang does not have a comprehensive 2018 test suite and does not fully implement the static semantics of the 2018 standard. We are investigating whether agile software development techniques, such as pair programming and test-driven development (TDD), can help Flang to rapidly progress to Fortran 2018 compliance. Because of the paramount importance of parallelism in high-performance computing, we are focusing on Fortran’s parallel features, commonly denoted “Coarray Fortran.” We are developing what we believe are the first exhaustive, open-source tests for the static semantics of Fortran 2018 parallel features, and contributing them to the LLVM project. A related effort involves writing runtime tests for parallel 2018 features and supporting those tests by developing a new parallel runtime library: the CoArray Fortran Framework of Efficient Interfaces to Network Environments (Caffeine).

Rasmussen, Katherine↗

Scheduling and Performance of Asynchronous Tasks in Fortran 2018 with FEATS

Most parallel scientific programs contain compiler directives (pragmas) such as those from OpenMP (Hermanns in Parallel programming in Fortran 95 using openMP, 2002. School of Aeronautical Engineering, Universidad Politécnica de Madrid, España, 2011), explicit calls to runtime library procedures such as those implementing the Message Passing Interface (MPI) (in A message-passing interface standard version 4.0, 2021. https://www.mpi-forum.org/docs/mpi-4.0/mpi40-report.pdf), or compiler-specific language extensions such as those provided by CUDA (Ruetsch and Fatica in CUDA Fortran for scientists and engineers: best practices for efficient CUDA Fortran programming, Elsevier, 2013). By contrast, the recent Fortran standards empower developers to express parallel algorithms without directly referencing lower-level parallel programming models (Numrich in Parallel programming with co-arrays, CRC Press, 2018, and Curcic in Modern Fortran: building efficient parallel applications, Manning Publications, 2020). Fortran’s parallel features place the language within the Partitioned Global Address Space (PGAS) class of programming models. When writing programs that exploit data parallelism, application developers often find it straightforward to develop custom parallel algorithms. Problems involving complex, heterogeneous, staged calculations, however, pose much greater challenges. Such applications require careful coordination of tasks in a manner that respects dependencies prescribed by a directed acyclic graph. When rolling one’s own solution proves difficult, extending a customizable framework becomes attractive. Further, the paper presents the design, implementation, and use of the Framework for Extensible Asynchronous Task Scheduling (FEATS), which we believe to be the first task scheduling tool written in modern Fortran. We describe the benefits and compromises associated with choosing Fortran as the implementation language, and we propose ways in which future Fortran standards can best support the use case in this paper.

97 MATHEMATICS AND COMPUTING↗

Generic Programming in Fortran 202Y

Back in 2018, the Fortran committee began planning new features for what is now expected to be Fortran 2023, "generic programming" was at the top of the list of requests from the user community. Here, generic programming refers to the ability to specify algorithms that are parameterized in terms of deferred _types_ (as opposed to values). Concrete algorithms are subsequently generated when the generic algorithms are "instantiated" with specific types. After significant consideration the language committee decided that the necessary changes to Fortran to support generic programming would be too large and complex to complete within a single release cycle of the standard. Instead, a new "generics" subgroup was formed with myself as the lead, and we were charged with developing generic programming features for the subsequent release _after_ the F2023, internally referred to as Fortran 202Y. I.e, the new subgroup was provided the luxury of developing the new capabilities across two full release cycles of the standard. This talk will describe the current approach to generics being pursued by the subgroup as well as the current status halfway through the development cycle. I will conclude with some motivating examples implemented with notional syntax.

Fortran↗