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Milestone 49 Report: Batched Sparse LA Phase 5 Implementation

Batched sparse linear algebra operations in general, and solvers in particular, have become the major algorithmic development activity and foremost performance engineering effort in the numerical software libraries work on modern hardware with accelerators such as GPUs. Many applications, ECP and non-ECP alike, require simultaneous solutions of many small linear systems of equations that are structurally sparse in one form or another. In order to move towards high hardware utilization levels, it is important to provide these applications with appropriate interface designs to be both functionally efficient and performance portable and give full access to the appropriate batched sparse solvers running on modern hardware accelerators prevalent across DOE supercomputing sites since the inception of ECP. To this end, we present here a summary of recent advances on the interface designs in use by HPC software libraries supporting batched sparse linear algebra and the development of sparse batched kernel codes for solvers and preconditioners. We also address the potential interoperability opportunities to keep the corresponding software portable between the major hardware accelerators from AMD, Intel, and NVIDIA, while maintaining the appropriate disclosure levels conforming to the active NDA agreements. The presented interface specifications include a mix of batched band, sparse iterative, and sparse direct solvers with their accompanying functionality that is already required by the application codes or we anticipated to be needed in the near future. This report summarizes progress in Kokkos Kernels and the xSDK libraries MAGMA, Ginkgo, hypre, PETSc, and SuperLU.

97 MATHEMATICS AND COMPUTING

Ab initio studies of the electronic structure of UF6, UF6/+/, and UF6/-/ using relativistic effective core potentials

The paper presents ab initio calculations performed on the electronic states of UF6, UF6(+), and UF6(-) using a relativistic effective core potential (ECP) for uranium and a nonrelativistic ECP for fluorine. In most of the calculations 56 valence electrons are treated explicitly using a contracted (3s 3p 2d 2f/2s2p) Gaussian basis. It is noted that various ECP's were explored, but all yield an overall charge density of U(+2.4)/F(-0.4)/6. In addition, the bonding in the ground state of UF6 is discussed. SCF and CI calculations on UF6(+) are compared with the experimental photoelectron spectrum and with previous scattered wave calculations. Further, the role of spin-orbit coupling in the states of UF6(+) and UF6(-) is covered. Finally, it is concluded that the calculated electron affinity of UF6 (7.1 eV) is considerably larger than in current experimental estimates, but the relative energies of the states of UF6(-) are in agreement (0.1-0.2 eV) with those of the experiment.

Hay, P. J.

Accurate Effective Core Potential for Germanium. Application to the Singlet-Triplet Splitting in GeH2

An accurate effective core potential (ECP), including frozen 3s, 3p orbitals and a single-zeta contracted 3d orbital, has been developed for germanium. The ECP with associated valence basis set reproduces the corresponding all-electron results for the atomic excitations and the geometry and excitation energies of GeH2. At the SCF, CAS SCF and CI levels the maximum difference from the all-electron results is 0.5 kcal/mol in the (sup 1)A(sub 1) - (sup 3)B(sub 1) excitation energy. Finally, the ECP description is used with an extended valence basis set and large-scale CAS SCF and multi-reference CI wavefunctions to compute the singlet-triplet separation; the final CI result including the Davidson correction is 22.5 kcal/mol.

Pettersson, Lars G. M.

Enhancing approximate modular Bayesian inference by emulating the conditional posterior

In modular Bayesian analyses, complex models are composed of distinct modules, each representing different aspects of the data or prior information. In this context, fully Bayesian approaches can sometimes lead to undesirable feedback between modules, compromising the integrity of the inference. The “cut-distribution” prevents unwanted influence between modules by “cutting” feedback. The direct sampling (DS) algorithm is standard practice for approximating the cut-distribution, but it can be computationally intensive, especially when the number of imputations required is large. An enhanced method is proposed, the Emulating the Conditional Posterior (ECP) algorithm, which leverages emulation to increase the number of imputations. Through numerical experiment it is demonstrated that the ECP algorithm outperforms the traditional DS approach in terms of accuracy and computational efficiency, particularly when resources are constrained. Here, it is also shown how the DS algorithm can be improved using ideas from design of experiments. Some practical recommendations are given for algorithm choice in modular Bayesian analyses.

97 MATHEMATICS AND COMPUTING

The Electronic Structure of Zirconium and Hafnium Monochalcogenides

High-level ab initio CCSD(T) and spin–orbit icMRCI+Q calculations were used to predict potential energy curves (PECs) for the lowest-lying states of ZrO, ZrS, HfO, and HfS. The prediction of the ground state is basis set dependent at the icMRCI+Q level for ZrO and ZrS due to the small singlet–triplet splitting between the lowest 1 Σ + and 3 Δ states. CCSD(T) with a spin orbit correction predicted the 1 Σ + ground state in agreement with experiment. New all-electron basis sets were developed for Hf to improve the results over those predicted by use of effective core potentials (ECPs) that subsume the 4f electrons into the definition of the core. The use of the new DK-4f basis sets rather than ECPs became more important for HfO and HfS where there is a lack of a good core–valence separation. icMRCI+Q, CCSD(T), and DFT calculations for the spectroscopic parameters of ZrO, ZrS, HfO, and HfS were benchmarked with available experimental data. Bond dissociation energies (BDEs) of these four systems were calculated at the Feller–Peterson–Dixon (FPD) level to be 762.1 (ZrO), 543.5 (ZrS), 803.8 (HfO), and 575.1 kJ/mol (HfS), in excellent agreement with experiment. The HfS BDE was remeasured using the R3PI method, providing an updated experimental measurement of D 0 (HfS) = 5.978 ± 0.002 eV = 576.8 ± 0.2 kJ/mol. This experimental value, combined with experimental measurements of the ionization energies of Hf and HfS, gives the cationic BDE of D 0 (Hf + -S) = 5.124 ± 0.002 eV = 494.4 ± 0.2 kJ/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Autonomous Synthesis and Inverse Design of Electrochromic Polymers with High Efficiency and Accuracy

Here, the design and synthesis of functional polymers, aimed at targeted properties through specific structures, have long been challenged by their complex and often nonlinear structure–property relationships. Key processes, including knowledge accumulation for predictive design and experimental refinement and validation, are traditionally labor-insensitive and time-consuming, making it difficult to balance accuracy and efficiency. Here, we introduce an accelerated, autonomous system for the on-demand synthesis of electronic polymers that achieves the desired electrochromic functionality with high accuracy and efficiency. Our approach leverages large language model-assisted data mining, a physics-informed copolymer machine learning model, and an AI-driven autonomous robotic workflow in the Polybot lab. Within 72 h, Polybot autonomously synthesized electrochromic polymers (ECPs) with targeted, previously-unreported color values, including green polymers with specific absorption profiles, precisely fine-tuning copolymer structures with a 5% step size in comonomer composition within a three-monomer system. A publicly accessible ECP informatics database has also been created to foster knowledge exchange.

AI-driven Robotic Lab

Refining HPCToolkit for application performance analysis at exascale

As part of the US Department of Energy’s Exascale Computing Project (ECP), Rice University has been refining its HPCToolkit performance tools to better support measurement and analysis of applications executing on exascale supercomputers. To efficiently collect performance measurements of GPU-accelerated applications, HPCToolkit employs novel non-blocking data structures to communicate performance measurements between tool threads and application threads. To attribute performance information in detail to source lines, loop nests, and inlined call chains, HPCToolkit performs parallel analysis of large CPU and GPU binaries involved in the execution of an exascale application to rapidly recover mappings between machine instructions and source code. To analyze terabytes of performance measurements gathered during executions at exascale, HPCToolkit employs distributed-memory parallelism, multithreading, sparse data structures, and out-of-core streaming analysis algorithms. To support interactive exploration of profiles up to terabytes in size, HPCToolkit’s hpcviewer graphical user interface uses out-of-core methods to visualize performance data. The result of these efforts is that HPCToolkit now supports collection, analysis, and presentation of profiles and traces of GPU-accelerated applications at exascale. These improvements have enabled HPCToolkit to efficiently measure, analyze and explore terabytes of performance data for executions using as many as 64K MPI ranks and 64K GPU tiles on ORNL’s Frontier supercomputer. HPCToolkit’s support for measurement and analysis of GPU-accelerated applications has been employed to study a collection of open-science applications developed as part of ECP. This paper reports on these experiences, which provided insight into opportunities for tuning applications, strengths and weaknesses of HPCToolkit itself, as well as unexpected behaviors in executions at exascale.

Adhianto, Laksono

Analysis of Tank 38H (HTF-38-25-36, -32) and Tank 43H (HTF-43-25-33, -35) Samples for Support of the Enrichment Control and Corrosion Control Programs

Savannah River National Laboratory (SRNL) analyzed samples from Tank 38H and Tank 43H to support the Enrichment Control Program (ECP) and Corrosion Control Program (CCP). The results indicate the concentrations of most soluble species in the Tank 38H surface sample are similar to the previous Tank 38H surface sample. The current Tank 38H subsurface sample shows similar Na, free hydroxide, and anions in comparison to the previous subsurface sample. The current Tank 38H subsurface sample appears brown in color. Measurement of the wt.% insoluble solids in the Tank 38H subsurface sample and associated uncertainty analysis indicates that the calculated average wt.% insoluble solids is 5.5 ± 3.6 wt.%. Significant differences in the concentrations of major components between the Tank 38H surface and subsurface samples indicate stratification of solution species between these two locations within the Tank 38H. The current Tank 43H surface sample is ~ 10% diluted versus the previous Tank 43H surface sample and the Tank 43H subsurface sample is similar in composition to the previous Tank 43H subsurface sample. Information provided by SRMC on tank additions since the last ECP sampling indicates that a total of about 4,062 gallons of water was added to Tank 43H. This addition could account for the observed relatively small dilution of ~ 10% in the Tank 43H surface sample. Similar solution compositions measured in the current Tank 43H surface and subsurface samples indicate a minimal stratification within the tank.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W

Program development for exercise countermeasures

The concern of NASA's Exercise Countermeasures Project (ECP) is to ensure crew physical effectiveness for flight- or mission-related tasks, and encompasses postflight as well as preflight and inflight exercise components. Attention is given to the implementation of ECP via the Space Shuttle Orbiter's treadmill, rower, cycle ergometer, and lower body negative pressure apparatus.

Hayes, J. C.

Correlation Consistent Basis Sets for In

Correlation consistent basis sets are developed for a 13 electron correlation treatment of In atom. The basis sets are used in all-electron (AE) and effective core potential (ECP) calculations. The atomization energies of InCl and InCl3 are used as a test of the basis set. The results are extrapolated to the complete basis set (CBS) limit. The AE and ECP CCSD(T) CBS values are in very good mutal when the AE values are corrected for scalar relativistic effects. The best computed values are in good agreement with experiment.

Bauschlicher, Charles W., Jr.

Association of sleep-wake habits in older people with changes in output of circadian pacemaker

Many elderly people complain of disturbed sleep patterns but there is not evidence that the need to sleep decreases with age; it seems rather that the timing and consolidation of sleep change. We tried to find out whether there is a concurrent change in the output of the circadian pacemaker with age. The phase and amplitude of the pacemaker's output were assessed by continuous measurement of the core body temperature during 40 h of sustained wakefulness under constant behavioural and environmental conditions. 27 young men (18-31 years) were compared with 21 older people (65-85 years; 11 men, 10 women); all were healthy and without sleep complaints. The mean amplitude of the endogenous circadian temperature oscillation (ECA) was 40% greater in young men than in the older group. Older men had a lower mean temperature ECA than older women. The minimum of the endogenous phase of the circadian temperature oscillation (ECP) occurred 1 h 52 min earlier in the older than in the young group. Customary bedtimes and waketimes were also earlier in the older group, as was their daily alertness peak. There was a close correlation between habitual waketime and temperature ECP in young men, which may lose precision with age, especially among women. These findings provide evidence for systematic age-related changes in the output of the human circadian pacemaker. We suggest that these changes may underlie the common complaints of sleep disturbance among elderly people. These changes could reflect the observed age-related deterioration of the hypothalamic nuclei that drive mammalian circadian rhythms.

Non-NASA Center

Zero-Gravity Locomotion Simulators: New Ground-Based Analogs for Microgravity Exercise Simulation

Maintaining health and fitness in crewmembers during space missions is essential for preserving performance for mission-critical tasks. NASA's Exercise Countermeasures Project (ECP) provides space exploration exercise hardware and monitoring requirements that lead to devices that are reliable, meet medical, vehicle, and habitat constraints, and use minimal vehicle and crew resources. ECP will also develop and validate efficient exercise prescriptions that minimize daily time needed for completion of exercise yet maximize performance for mission activities. In meeting these mission goals, NASA Glenn Research Center (Cleveland, OH, USA), in collaboration with the Cleveland Clinic (Cleveland, Ohio, USA), has developed a suite of zero-gravity locomotion simulators and associated technologies to address the need for ground-based test analog capability for simulating in-flight (microgravity) and surface (partial-gravity) exercise to advance the health and safety of astronaut crews and the next generation of space explorers. Various research areas can be explored. These include improving crew comfort during exercise, and understanding joint kinematics and muscle activation pattern differences relative to external loading mechanisms. In addition, exercise protocol and hardware optimization can be investigated, along with characterizing system dynamic response and the physiological demand associated with advanced exercise device concepts and performance of critical mission tasks for Exploration class missions. Three zero-gravity locomotion simulators are currently in use and the research focus for each will be presented. All of the devices are based on a supine subject suspension system, which simulates a reduced gravity environment by completely or partially offloading the weight of the exercising test subject s body. A platform for mounting treadmill is positioned perpendicularly to the test subject. The Cleveland Clinic Zero-g Locomotion Simulator (ZLS) utilizes a pneumatic subject load device to apply a near constant gravity-replacement load to the test subject during exercise, and is currently used in conjunction with the General Clinical Research Center for evaluating exercise protocols using a bedrest analog. The enhanced ZLS (eZLS) at NASA Glenn Research Center features an offloaded treadmill that floats on a thin film of air and interfaces to a force reaction frame via variably-compliant isolators, or vibration isolation system. The isolators can be configured to simulate compliant interfaces to the vehicle, which affects mechanical loading to crewmembers during exercise, and has been used to validate system dynamic models for new countermeasures equipment designs, such as the second International Space Station treadmill slated for use in 2010. In the eZLS, the test subject and exercise device can be pitched at the appropriate angle for partial gravity simulations, such as lunar gravity (1/6th earth gravity). On both the eZLS and the NASA-Johnson Space Center standalone ZLS installed at the University of Texas Medical Branch in Galveston, Texas, USA, the subject's body weight relative to the treadmill is controlled via a linear motor subject load device (LM-SLD). The LM-SLD employs a force-feedback closed-loop control system to provide a relatively constant force to the test subject during locomotion, and is set and verified for subject safety prior to each session. Locomotion data were collected during parabolic flight and on the eZLS. The purpose was to determine the similarities and differences between locomotion in actual and simulated microgravity. Subjects attained greater amounts of hip flexion during walking and running during parabolic flight. During running, subjects had greater hip range of motion. Trunk motion was significantly less on the eZLS than during parabolic flight. Peak impact forces, loading rate, and impulse were greater on the eZLS than during parabolic while walking with a low external load (EL) and rning with a high EL. Activation timing differences existed between locations in all muscles except for the rectus femoris. The tibialis anterior and gluteus maximus were active for longer durations on the eZLS than in parabolic flight during walking. Ground reaction forces were greater with the LM-SLD than with bungees during eZLS locomotion. While the eZLS serves as a ground-based analog, researchers should be aware that subtle, but measurable, differences in kinematics and leg musculature activities exist between the environments. Aside from space applications, zero-gravity locomotion simulators may help medical researchers in the future with development of rehabilitative or therapeutic protocols for injured or ill patients. Zero-gravity locomotion simulators may be used as a ground-based test bed to support future missions for space exploration, and eventually may be used to simulate planetary locomotion in partial gravity environments, including the Moon and Mars. Figure: Zero-gravity Locomotion Simulator at the Cleveland Clinic, Cleveland, Ohio, USA

Perusek, Gail P.

ISS Utilization for Exploration-Class Missions

Exercise countermeasures are the most commonly utilized approach for maintaining the health and performance of astronauts during spaceflight missions. However, International Space Station (ISS) exercise countermeasure hardware reliability and prescriptions are not at a point of departure to support exploration-class missions. The JSC Exercise Countermeasures Project (ECP) plans to use ISS as a research and hardware evaluation platform to define and validate improved exercise hardware, prescriptions, and monitoring strategies to support crewmember operations on the Moon and Mars. The ECP will partner with JSC's Space Medicine Division to standardize elements of ISS exercise prescriptions to better understand their efficacy and to propose modified prescriptions for implementation that may be used in the crew exploration vehicle and/or lunar habitat. In addition, evaluations of the ISS treadmill harness will be conducted to define and improve fit and function, and assess the next generation medical monitoring devices such as the portable unit for metabolic analysis and the muscle atrophy research and exercise system for completion of periodic fitness evaluations during lunar and Mars travel. Finally, biomechanical data from ISS crew exercise sessions will be obtained to better understand loading and restraint systems, and identify the physiologic requirements during ISS extravehicular activities that may be analogous to extended excursions from the lunar habitat. It is essential to optimize exercise prescriptions, hardware, and monitoring strategies for exploration initiatives using ISS as a platform before the planned retirement of the Shuttle in 2010 and the declining NASA emphasis on ISS to maximize knowledge before embarking on travel to the Moon and Mars.

FIncke, R.

Analysis of Tank 38H (HTF-38-26-16, -17), Tank 43H (HTF 43-26-18, -19) and Tank 22 (HTF-22-26-20, -21) Samples for Support of the Enrichment Control and Corrosion Control Programs

Savannah River National Laboratory (SRNL) analyzed samples from Tank 38H, Tank 43H and Tank 22H to support the Enrichment Control Program (ECP) and Corrosion Control Program (CCP). The results indicate the concentrations of most soluble species in the Tank 38H surface sample are ~ 76% of the concentrations in the previous Tank 38H surface sample. The current Tank 38H subsurface sample is a clear solution with soluble species that are ~ 70% of the concentrations in the previous Tank 38H subsurface. Significant differences in the concentrations of major components between the current Tank 38H surface and subsurface samples indicate stratification of solution species between these two locations within Tank 38H.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W

ytopt: Autotuning Scientific Applications for Energy Efficiency at Large Scales

As we enter the exascale computing era, efficiently utilizing power and optimizing the performance of scientific applications under power and energy constraints has become critical and challenging. We propose a low-overhead autotuning framework to autotune performance and energy for various hybrid MPI/OpenMP scientific applications at large scales and to explore the tradeoffs between application runtime and power/energy for energy efficient application execution, then use this framework to autotune four ECP proxy applications—XSBench, AMG, SWFFT, and SW4lite. Our approach uses Bayesian optimization with a Random Forest surrogate model to effectively search parameter spaces with up to 6 million different configurations on two large-scale HPC production systems, Theta at Argonne National Laboratory and Summit at Oak Ridge National Laboratory. The experimental results show that our autotuning framework at large scales has low overhead and achieves good scalability. Using the proposed autotuning framework to identify the best configurations, we achieve up to 91.59% performance improvement, up to 21.2% energy savings, and up to 37.84% EDP (energy delay product) improvement on up to 4096 nodes.

Autotuning

Transforming Science Through Software: Improving While Delivering 100×

The U.S. Department of Energy (DOE) Exascale Computing Project (ECP) funded the development of new (and the transformation of important existing) applications, libraries, and tools that realized improvement in performance and capabilities of often 100 times or more on emerging exascale computers. This exceptional gain inspired the title of this special issue: Transforming Science through Software: Improving while delivering 100X. The term 100X refers to advancing capabilities in modeling, simulation, and analysis by a factor of 100 or more using some combination of new algorithms, optimization techniques, software libraries, and programming models, coupled with the next generation of hardware for high-performance computing (HPC). The papers in this issue share experiences with the practice and science of scientific software development, with an emphasis on developing a coherent, portable, and sustainable HPC software ecosystem for next-generation computational science. Finally, we hope to foster expanded community efforts related to the fundamental role of sustainable scientific software ecosystems in advancing the computing sciences.

97 MATHEMATICS AND COMPUTING

Taking the MPI standard and the open MPI library to exascale

The Open MPI for Exascale (OMPI-X) project was one of two in the Exascale Computing Project (ECP) focused on advancing the MPI ecosystem. The OMPI-X team worked with other MPI Forum members to champion several important features for inclusion in the MPI 4.0, 4.1, and upcoming 5.0 MPI standard versions, in support of the needs of exascale applications and systems. The team also worked with the larger Open MPI community to bring implementations of these new features and other enhancements into Open MPI, one of the leading open-source implementations of the MPI interface. Here, this paper describes the motivation for the work of the OMPI-X project in the context of exascale computing needs, the nature of the resulting new capabilities in the MPI standard, and how they were implemented in the Open MPI library. Features include improved support for “MPI + X” programming models through partitioned communications and support for user-level threading, sessions, fault tolerance through the user-level fault mitigation (ULFM) and Reinit models, and other features. We also discuss enhancements to Open MPI providing improved performance and scalability for existing features, such as collective operations, one-sided operations, support for the Slingshot-11 interconnect of the initial exascale systems, and how the OMPI-X team worked to improve quality assurance for the Open MPI library, particularly on platforms of interest to the Department of Energy community.

97 MATHEMATICS AND COMPUTING

SUNDIALS time integrators for exascale applications with many independent systems of ordinary differential equations

Many complex systems can be accurately modeled as a set of coupled time-dependent partial differential equations (PDEs). However, solving such equations can be prohibitively expensive, easily taxing the world’s largest supercomputers. One pragmatic strategy for attacking such problems is to split the PDEs into components that can more easily be solved in isolation. This operator splitting approach is used ubiquitously across scientific domains, and in many cases leads to a set of ordinary differential equations (ODEs) that need to be solved as part of a larger “outer-loop” time-stepping approach. The SUNDIALS library provides a plethora of robust time integration algorithms for solving ODEs, and the U.S. Department of Energy Exascale Computing Project (ECP) has supported its extension to applications on exascale-capable computing hardware. In this paper, we highlight some SUNDIALS capabilities and its deployment in combustion and cosmology application codes (Pele and Nyx, respectively) where operator splitting gives rise to numerous, small ODE systems that must be solved concurrently.

97 MATHEMATICS AND COMPUTING