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Extreme Heterogeneity 2018 - Productive Computational Science in the Era of Extreme Heterogeneity: Report for DOE ASCR Workshop on Extreme Heterogeneity

The 2018 Basic Research Needs Workshop on Extreme Heterogeneity identified five Priority Research Directions for realizing the capabilities needed to address the challenges posed in this era of rapid technological change. This report captures the outcomes of that workshop. In the context of extreme heterogeneity, it defines basic research needs and opportunities in computer science research to develop smart and trainable operating and runtime systems, programming environments, and predictive tools that will make future systems easier to adapt to scientists’ computing needs and easier for facilities to deploy securely.

97 MATHEMATICS AND COMPUTING↗

Evaluation of Low Power ARM Processors for Monte Carlo Particle Transport: MCNP6 on the ARM Cortex-A8 - Paper 83

In the push towards exascale computing, the limiting factors are power requirements and heat dissipation. Using current technology, the power required to drive an exascale supercomputer would near 400-MW. Clearly, future computing hardware will have to be more energy efficient in order to achieve exascale performance. Most of the current research in advanced computing architectures is in the use of standard CPUs with accelerators. However, these accelerators are not generally supported by the traditional scientific programming languages (C, C++, and Fortran) and the scientific software must be tailored specifically to take advantage of the accelerators. Large scale scientific software (hundreds-of-thousand to millions of lines of code) can not be easily ported to the computing platform du jour. The widespread use of low power ARM based processors in the mobile computing market offer a low power alternative to accelerators that are also supported by the traditional scientific programming languages and programming paradigms such as MPI and OpenMP. Computing architectures for scientific computing are often assessed using standard benchmarks such as LINPACK benchmark or using suites of mini-applications that are greatly simplified stand-ins for scientific software. Often the real applications that will deployed on the scientific supercomputers are not ported or tested until delivery of the machines. In order to evaluate the use of ARM processors for scientific computing the Monte Carlo particle transport code, MCNP version 6 was compiled on the ARM Cortex-A8 and a set of benchmark problems were used to assess performance in comparison to an Intel Xeon E5-2670 and the low power Intel Atom N270. MCNP is a continuous energy Monte Carlo particle transport code in development at Los Alamos National Laboratory since 1977. MCNP is used to transport neutrons, photon, electrons, and charged particles using continuous energy interaction data. It is commonly used in fields of nuclear power, nuclear medicine, radiation protection, and high-energy physics through-out the world. MCNP version 6 is approximately 450 thousand lines of code, written primary in Fortran90, with some C and C++. MCNP supports distributed multiprocessing using MPI and threading with OpenMP. The ARM Cortex-A8 executes MCNP6 using about twice as much power as the Intel Xeon E5-2670 and about the same amount of power as the Intel Atom N270. However, these results are encouraging for the use of low-power ARM chips in future supercomputers. The ARM Cortex-A8 is a 32-bit CPU and it's NEON general-purpose SIMD (single-instruction multiple data) engine does not support double-precision floating-point arithmetic. More recent ARM processors (ARM Cortex-A53 and Cortex-A57) support 64-bit addressing and have NEON co-processors that support double-precision floating-point arithmetic. ARM claims that the A50 series delivers a performance increase of 15 times the Cortex-A8 performance for similar power usage. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

An investigation of irreproducibility in maximum likelihood phylogenetic inference

Phylogenetic trees are essential for studying biology, but their reproducibility under identical parameter settings remains unexplored. Here, we find that 3515 (18.11%) IQ-TREE-inferred and 1813 (9.34%) RAxML-NG-inferred maximum likelihood (ML) gene trees are topologically irreproducible when executing two replicates (Run1 and Run2) for each of 19,414 gene alignments in 15 animal, plant, and fungal phylogenomic datasets. Notably, coalescent-based ASTRAL species phylogenies inferred from Run1 and Run2 sets of individual gene trees are topologically irreproducible for 9/15 phylogenomic datasets, whereas concatenation-based phylogenies inferred twice from the same supermatrix are reproducible. Our simulations further show that irreproducible phylogenies are more likely to be incorrect than reproducible phylogenies. These results suggest that a considerable fraction of single-gene ML trees may be irreproducible. Increasing reproducibility in ML inference will benefit from providing analyses’ log files, which contain typically reported parameters (e.g., program, substitution model, number of tree searches) but also typically unreported ones (e.g., random starting seed number, number of threads, processor type).

59 BASIC BIOLOGICAL SCIENCES↗

Hard scaling challenges for ab initio molecular dynamics capabilities in NWChem: Using 100,000 CPUs per second

An overview of the parallel algorithms for ab initio molecular dynamics (AIMD) used in the NWChem program package is presented, including recent developments for computing exact exchange. These algorithms make use of a two-dimensional processor geometry proposed by Gygi et al for use in AIMD algorithms. Using this strategy, a highly scalable algorithm for exact exchange has been developed and incorporated it into AIMD. This new algorithm for exact exchange employs an incomplete butterfly to overcome the bottleneck associated with exact exchange term, and it makes judicious use of data replication. Initial testing has shown that this algorithm can scale to over 20,000 CPUs even for modest size simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Software techniques for a distributed real-time processing system

The paper describes software techniques developed for the Unified Data System (UDS), a distributed processor network for control and data handling onboard a planetary spacecraft. These techniques include a structured language for specifying the programs contained in each module, and a small executive program in each module which performs scheduling and implements the module task.

Lesh, F.↗

The science of computing - The evolution of parallel processing

The present paper is concerned with the approaches to be employed to overcome the set of limitations in software technology which impedes currently an effective use of parallel hardware technology. The process required to solve the arising problems is found to involve four different stages. At the present time, Stage One is nearly finished, while Stage Two is under way. Tentative explorations are beginning on Stage Three, and Stage Four is more distant. In Stage One, parallelism is introduced into the hardware of a single computer, which consists of one or more processors, a main storage system, a secondary storage system, and various peripheral devices. In Stage Two, parallel execution of cooperating programs on different machines becomes explicit, while in Stage Three, new languages will make parallelism implicit. In Stage Four, there will be very high level user interfaces capable of interacting with scientists at the same level of abstraction as scientists do with each other.

Denning, P. J.↗

Substructure analysis using NICE/SPAR and applications of force to linear and nonlinear structures

Parallel computing studies are presented for a variety of structural analysis problems. Included are the substructure planar analysis of rectangular panels with and without a hole, the static analysis of space mast, using NICE/SPAR and FORCE, and substructure analysis of plane rigid-jointed frames using FORCE. The computations are carried out on the Flex/32 MultiComputer using one to eighteen processors. The NICE/SPAR runstream samples are documented for the panel problem. For the substructure analysis of plane frames, a computer program is developed to demonstrate the effectiveness of a substructuring technique when FORCE is enforced. Ongoing research activities for an elasto-plastic stability analysis problem using FORCE, and stability analysis of the focus problem using NICE/SPAR are briefly summarized. Speedup curves for the panel, the mast, and the frame problems provide a basic understanding of the effectiveness of parallel computing procedures utilized or developed, within the domain of the parameters considered. Although the speedup curves obtained exhibit various levels of computational efficiency, they clearly demonstrate the excellent promise which parallel computing holds for the structural analysis problem. Source code is given for the elasto-plastic stability problem and the FORCE program.

Razzaq, Zia↗

Numerical Aerodynamic Simulation Program

Report describes developments that occurred at National Aerodynamics Simulation (NAS) facility at Ames Research Center during years 1987 and 1988. Begins with description of NAS processing network, which is large network of computers. Followed by summary of early achievements of program and advanced features of network, including installation of supercomputers, installation of standard operating system and communication software on all processors, accessibility to users at remote facilities across United States, and emphasis on development of graphics workstations to display results of numerical simulation.

Bailey, F. R.↗

High Performance, Dependable Multiprocessor

With the ever increasing demand for higher bandwidth and processing capacity of today's space exploration, space science, and defense missions, the ability to efficiently apply commercial-off-the-shelf (COTS) processors for on-board computing is now a critical need. In response to this need, NASA's New Millennium Program office has commissioned the development of Dependable Multiprocessor (DM) technology for use in payload and robotic missions. The Dependable Multiprocessor technology is a COTS-based, power efficient, high performance, highly dependable, fault tolerant cluster computer. To date, Honeywell has successfully demonstrated a TRL4 prototype of the Dependable Multiprocessor [I], and is now working on the development of a TRLS prototype. For the present effort Honeywell has teamed up with the University of Florida's High-performance Computing and Simulation (HCS) Lab, and together the team has demonstrated major elements of the Dependable Multiprocessor TRLS system.

fault tolerant↗

MRO SOW Daily Script

The MRO SOW daily script (wherein "MRO" signifies "Mars Reconnaissance Orbiter" and "SOW" signifies "sequence systems engineer of the week") is a computer program that automates portions of the MRO daily SOW procedure, which includes checking file-system sizes and automated sequence processor (ASP) log files. The MRO SOW daily script effects clear reporting of (1) the status of, and requirements imposed on, the file system and (2) the ASP log files.

Fisher, Forest E.↗

Accelerated Adaptive MGS Phase Retrieval

The Modified Gerchberg-Saxton (MGS) algorithm is an image-based wavefront-sensing method that can turn any science instrument focal plane into a wavefront sensor. MGS characterizes optical systems by estimating the wavefront errors in the exit pupil using only intensity images of a star or other point source of light. This innovative implementation of MGS significantly accelerates the MGS phase retrieval algorithm by using stream-processing hardware on conventional graphics cards. Stream processing is a relatively new, yet powerful, paradigm to allow parallel processing of certain applications that apply single instructions to multiple data (SIMD). These stream processors are designed specifically to support large-scale parallel computing on a single graphics chip. Computationally intensive algorithms, such as the Fast Fourier Transform (FFT), are particularly well suited for this computing environment. This high-speed version of MGS exploits commercially available hardware to accomplish the same objective in a fraction of the original time. The exploit involves performing matrix calculations in nVidia graphic cards. The graphical processor unit (GPU) is hardware that is specialized for computationally intensive, highly parallel computation. From the software perspective, a parallel programming model is used, called CUDA, to transparently scale multicore parallelism in hardware. This technology gives computationally intensive applications access to the processing power of the nVidia GPUs through a C/C++ programming interface. The AAMGS (Accelerated Adaptive MGS) software takes advantage of these advanced technologies, to accelerate the optical phase error characterization. With a single PC that contains four nVidia GTX-280 graphic cards, the new implementation can process four images simultaneously to produce a JWST (James Webb Space Telescope) wavefront measurement 60 times faster than the previous code.

Lam, Raymond K.↗

Investigation of the applicability of a functional programming model to fault-tolerant parallel processing for knowledge-based systems

In a fault-tolerant parallel computer, a functional programming model can facilitate distributed checkpointing, error recovery, load balancing, and graceful degradation. Such a model has been implemented on the Draper Fault-Tolerant Parallel Processor (FTPP). When used in conjunction with the FTPP's fault detection and masking capabilities, this implementation results in a graceful degradation of system performance after faults. Three graceful degradation algorithms have been implemented and are presented. A user interface has been implemented which requires minimal cognitive overhead by the application programmer, masking such complexities as the system's redundancy, distributed nature, variable complement of processing resources, load balancing, fault occurrence and recovery. This user interface is described and its use demonstrated. The applicability of the functional programming style to the Activation Framework, a paradigm for intelligent systems, is then briefly described.

Harper, Richard↗

Exploring the use of novel programming models in land surface models

A wide range of programming models are currently under rapid development to meet the needs of application developers looking to work on more complex machines. These models fill a variety of roles. Some look to abstract supercomputer architecture, including both processors and memory, to present a strategy for portable performance across a wide range of machines. Others look to expose concurrency by explicitly constructing task-driven dependency graphs that allow a scheduler to find parallelism. Here we explore the implications for application codes of adopting two such programming models, Kokkos and Legion, one from each class of models. We specifically focus on the software design implications on refactoring existing applications, rather than the performance and performance tuning of these models. We identify a strategy for refactoring the Energy Exascale Earth System Model's Land Surface Model, an extremely complex code for climate applications, and prototype a series of mini-apps that explore the adoption of Kokkos and Legion. In doing this, we identify commonalities across the models, leading to a series of conclusions about application software design and refactoring for the adoption of novel programming models.

Coon, Ethan↗

Designing and Implementing an OVERFLOW Reader for ParaView and Comparing Performance Between Central Processing Units and Graphical Processing Units

In the Applied Aerosciences and CFD branch at Johnson Space Center, computational simulations are run that face many challenges. Two of which are the ability to customize software for specialized needs and the need to run simulations as fast as possible. There are many different tools that are used for running these simulations and each one has its own pros and cons. Once these simulations are run, there needs to be software capable of visualizing the results in an appealing manner. Some of this software is called open source, meaning that anyone can edit the source code to make modifications and distribute it to all other users in a future release. This is very useful, especially in this branch where many different tools are being used. File readers can be written to load any file format into a program, to ease the bridging from one tool to another. Programming such a reader requires knowledge of the file format that is being read as well as the equations necessary to obtain the derived values after loading. When running these CFD simulations, extremely large files are being loaded and having values being calculated. These simulations usually take a few hours to complete, even on the fastest machines. Graphics processing units (GPUs) are usually used to load the graphics for computers; however, in recent years, GPUs are being used for more generic applications because of the speed of these processors. Applications run on GPUs have been known to run up to forty times faster than they would on normal central processing units (CPUs). If these CFD programs are extended to run on GPUs, the amount of time they would require to complete would be much less. This would allow more simulations to be run in the same amount of time and possibly perform more complex computations.

Chawner, David M.↗

Differentiable, Learnable, Regionalized Process-Based Models With Multiphysical Outputs can Approach State-Of-The-Art Hydrologic Prediction Accuracy

Predictions of hydrologic variables across the entire water cycle have significant value for water resources management as well as downstream applications such as ecosystem and water quality modeling. Recently, purely data-driven deep learning models like long short-term memory (LSTM) showed seemingly insurmountable performance in modeling rainfall runoff and other geoscientific variables, yet they cannot predict untrained physical variables and remain challenging to interpret. Here, we show that differentiable, learnable, process-based models (called δ models here) can approach the performance level of LSTM for the intensively observed variable (streamflow) with regionalized parameterization. We use a simple hydrologic model HBV as the backbone and use embedded neural networks, which can only be trained in a differentiable programming framework, to parameterize, enhance, or replace the process-based model's modules. Without using an ensemble or post-processor, δ models can obtain a median Nash-Sutcliffe efficiency of 0.732 for 671 basins across the USA for the Daymet forcing data set, compared to 0.748 from a state-of-the-art LSTM model with the same setup. For another forcing data set, the difference is even smaller: 0.715 versus 0.722. Meanwhile, the resulting learnable process-based models can output a full set of untrained variables, for example, soil and groundwater storage, snowpack, evapotranspiration, and baseflow, and can later be constrained by their observations. Both simulated evapotranspiration and fraction of discharge from baseflow agreed decently with alternative estimates. The general framework can work with models with various process complexity and opens up the path for learning physics from big data.

54 ENVIRONMENTAL SCIENCES↗

QuaSiMo: A composable library to program hybrid workflows for quantum simulation

Abstract A composable design scheme is presented for the development of hybrid quantum/classical algorithms and workflows for applications of quantum simulation. The proposed object‐oriented approach is based on constructing an expressive set of common data structures and methods that enables programming of a broad variety of complex hybrid quantum simulation applications. The abstract core of the scheme is distilled from the analysis of the current quantum simulation algorithms. Subsequently, it allows synthesis of new hybrid algorithms and workflows via the extension, specialisation, and dynamic customisation of the abstract core classes defined by the proposed design. The design scheme is implemented using the hardware‐agnostic programming language QCOR into the QuaSiMo library. To validate the implementation, the authors test and show its utility on commercial quantum processors from IBM and Rigetti, running some prototypical quantum simulations.

97 MATHEMATICS AND COMPUTING↗

Roofline scaling trajectories: A method for parallel application and architectural performance analysis

The end of Dennard scaling signaled a shift in HPC supercomputer architectures from systems built from single-core processor architectures to systems built from multicore and eventually manycore architectures. This transition substantially complicated performance optimization and analysis as new programming models were created, new scaling methodologies deployed, and on-chip contention became a bottleneck to performance. Existing distributed memory performance models like logP and logGP were unable to capture this contention. The Roofline model was created to address this contention and its interplay with locality. However, to date, the Roofline model has focused on full-node concurrency. In this paper, we extend the Roofline model to capture the effects of concurrency on data locality and on-chip contention. We demonstrate the value of this new technique by evaluating the NAS parallel benchmarks on both multicore and manycore architectures under both strong-And weak-scaling regimes. In order to quantify the interplay between programming model and locality, we evaluate scaling under both the OpenMP and flat MPI programming models.

Ibrahim, K↗

Equilipy: a python package for calculating phase equilibria

The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.

97 MATHEMATICS AND COMPUTING↗