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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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At least 55 records · Page 3

Performance implications from sizing a VM on multi-core systems: A Data analytic application s view

In this paper, we present a quantitative performance analysis of data analytics applications running on multi-core virtual machines. Such environments form the core of cloud computing. In addition, data analytics applications, such as Cassandra and Hadoop, are becoming increasingly popular on cloud computing platforms. This convergence necessitates a better understanding of the performance and cost implications of such hybrid systems. For example, the very rst step in hosting applications in virtualized environments, requires the user to con gure the number of virtual processors and the size of memory. To understand performance implications of this step, we benchmarked three Yahoo Cloud Serving Benchmark (YCSB) workloads in a virtualized multi-core environment. Our measurements indicate that the performance of Cassandra for YCSB workloads does not heavily depend on the processing capacity of a system, while the size of the data set is critical to performance relative to allocated memory. We also identi ed a strong relationship between the running time of workloads and various hardware events (last level cache loads, misses, and CPU migrations). From this analysis, we provide several suggestions to improve the performance of data analytics applications running on cloud computing environments.

Lim, Seung-Hwan↗

LSAFE: a Lightweight Static Analysis Framework for binary Executables

Static analysis is a widely used technique for analyzing various aspects of programs. However, as programs become more complex, static analysis tools require larger resources, such as CPU time and memory, to perform the same tasks. Moreover, the source code of programs may not always be accessible, requiring static analysis to be performed on the binary executable code directly. To overcome these challenges, we propose a lightweight static analysis framework called LSAFE, which constructs control flow graphs (CFGs) and data dependency graphs (DDGs) of target programs with optimized performance in terms of CPU and memory usage. We evaluated the proposed framework using both Spec benchmark programs and real-world industrial applications, and found that it outperformed Angr, an existing state-of-the-art static analysis tool. Additionally, we demonstrate a case study that utilizes the CFG generated by LSAFE to detect memory leaks.

Qu, Guangzhi↗

Collective input/output under memory constraints

Compared with current high-performance computing (HPC) systems, exascale systems are expected to have much less memory per node, which can significantly reduce necessary collective input/output (I/O) performance. In this study, we introduce a memory-conscious collective I/O strategy that takes into account memory capacity and bandwidth constraints. The new strategy restricts aggregation data traffic within disjointed subgroups, coordinates I/O accesses in intranode and internode layers, and determines I/O aggregators at run time considering memory consumption among processes. We have prototyped the design and evaluated it with commonly used benchmarks to verify its potential. The evaluation results demonstrate that this strategy holds promise in mitigating the memory pressure, alleviating the contention for memory bandwidth, and improving the I/O performance for projected extreme-scale systems. Given the importance of supporting increasingly data-intensive workloads and projected memory constraints on increasingly larger scale HPC systems, this new memory-conscious collective I/O can have a significant positive impact on scientific discovery productivity.

collective input/output↗

Trajectory prediction dimensionality reduction for low-cost connected automated vehicle systems

Here, to facilitate low-cost connected automated vehicle (CAV) system development, this study proposes two interpretable dimensionality reduction techniques in vehicle trajectory prediction, i.e., the piecewise Taylor series approximation (PTA) and the piecewise Fourier series approximation (PFA), to lower computation complexity, reduce device investment, and decrease computation energy consumption. Two benchmarks are developed, the long short-term memory (LSTM)-based model without dimensionality reduction and the LSTM-based model with encoder-decoder (a widely used dimensionality reduction technique). Results show that the four predictions have similar accuracy, and the training time (proportional to computation energy consumption) of models with dimensionality reduction techniques is greatly reduced. The reduction is even more significant when PTA/PFA is used. Sensitivity analysis advises PFA/PTA parameter selections to reduce computation complexity without significant loss of prediction accuracy. Further, the robustness of the LSTM PTA/PFA is proven by the investigation of data noises.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Computing the non-Markovian coarse-grained interactions derived from the Mori–Zwanzig formalism in molecular systems: Application to polymer melts

Memory effects are often presented during coarse-graining of a complex dynamical system. In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system arises in the context of Mori–Zwanzig formalism. Upon a pairwise decomposition, GLE can be reformulated into its pairwise version, i.e., non-Markovian dissipative particle dynamics (DPD). GLE models the dynamics of a single coarse particle, while DPD considers the dynamics of many interacting CG particles, with both CG systems governed by non-Markovian interactions. We compare two different methods for the practical implementation of the non-Markovian interactions in GLE and DPD systems. In particular, a direct evaluation of the non-Markovian (NM) terms is performed in LE-NM and DPD-NM models, which requires the storage of historical information that significantly increases computational complexity. Alternatively, we use a few auxiliary variables in LE-AUX and DPD-AUX models to replace the non-Markovian dynamics with a Markovian dynamics in a higher dimensional space, leading to a much reduced memory footprint and computational cost. In our numerical benchmarks, the GLE and non-Markovian DPD models are constructed from molecular dynamics (MD) simulations of star-polymer melts. Results show that a Markovian dynamics with auxiliary variables successfully generates equivalent non-Markovian dynamics consistent with the reference MD system, while maintaining a tractable computational cost. Also, transient subdiffusion of the star-polymers observed in the MD system can be reproduced by the coarse-grained models. The non-interacting particle models, LE-NM/AUX, are computationally much cheaper than the interacting particle models, DPD-NM/AUX. Yet, the pairwise models with momentum conservation are more appropriate for correctly reproducing the long-time hydrodynamics characterised by an algebraic decay in the velocity autocorrelation function.

74 ATOMIC AND MOLECULAR PHYSICS↗

Energy Exascale Earth System Model v2.0.1

First patch release of v2.0.0 Changes since v2.0.0 [Important change] Fix ocean threading bug seen in debug cases on Chrysalis with Intel 20.0.4. Was introduced around time of v2.0.0 tag. Does not change v2.0.0 answers on Chrysalis because those didn't use threading or debugging. [EAM] Add semi-lagrangian tracer transport for theta-l (F90 and C++), add new algorithm for finding tropopause, add DSCREAM to allow v2 and SCREAM settings in same code such as adjust_ps [EAM-MMF] 60L default, allow C++ back end of RRTMGP (EAM too). [EAMxx] add nu-top functionality, fix forcing functor, add ttype9 and dcmip2012 tests 2.1, 2.2, and 3 HOMME: remove obsolete remap algs, option to specify dynamics alg indep of tracer, new sponge layer, add imex tests [ELM] Add topography-based subgrid (topounits), add FATES-ELM Nitro., Phos. and CH4 coupling, add land-use ts for NARRM, add lulc for SSP3 RCP7, Fix nutrient fertilization exp test and carbon isotope flux, Fix xactive lnd dry deposition, add lake water storage option, fix plant hydraulics 2d params, fix carbon budget calc, fix soil nutrient conc. bug, fix mosart dam bug, add test for new ELM, MOSART features, fix bug in O3 dry dep stomatal resistances, fix plant hydraulics restart BFB error, update mkmapdata. [MOSART] fix bug for reading the latitude from an unstructured input file, fix oversat in bubble test. [MPAS-ocean] Add CFC11, CFC12 tracers, add 2D spherical transport tests, fix del4 tracer mixing, add MARBL ocean tracer mixing, modify harmonic analysis options, add GPU port of vmix routines, fix calc of ML-averaged BV freq. [MPAS-seaice] Change extents of initial polar disks for oRRS18to6v3 grid, fix ice BGC with MARBL, update spherical test cases, fix DON coupling, Remove Cf from sea ice constants. [MPAS-landice] add CRYO1850-4xCO2 compset [CIME] add GCP, ANL GCE, Spock, Perlmutter, deprecate config_compilers.xml, fix and clean-up cmake macros, fix slurm bindings, refactor CIME internal testing, cleanup SCORPIO perf data, allow position independent compset naming, [also] update v2 benchmarking suite, extend e3sm_prod with throughput and memory checks

E3SM Project, DOE↗

An efficient MPI/OpenMP parallelization of the Hartree–Fock–Roothaan method for the first generation of Intel® Xeon Phi™ processor architecture

The Hartree-Fock (HF) method in the quantum chemistry package GAMESS represents one of the most irregular algorithms in computation today. Major steps in the calculation are the irregular computation of electron repulsion integrals (ERIs) and the building of the Fock matrix. These are the central components of the main Self Consistent Field (SCF) loop, the key hotspot in Electronic Structure (ES) codes. By threading the MPI ranks in the official release of the GAMESS code, we not only speed up the main SCF loop (4x to 6x for large systems), but also achieve a significant (>2x) reduction in the overall memory footprint. These improvements are a direct consequence of memory access optimizations within the MPI ranks. We benchmark our implementation against the official release of the GAMESS code on the Intel R Xeon PhiTM supercomputer. Here, scaling numbers are reported on up to 7,680 cores on Intel Xeon Phi coprocessors.

97 MATHEMATICS AND COMPUTING↗

An efficient hybrid orbital representation for quantum Monte Carlo calculations

The scale and complexity of the quantum system to which real-space quantum Monte Carlo (QMC) can be applied in part depends on the representation and memory usage of the trial wavefunction. B-splines, the computationally most efficient basis set, can have memory requirements exceeding the capacity of a single computational node. This situation has traditionally forced a difficult choice of either using slow internode communication or a potentially less accurate but smaller basis set such as Gaussians. In this paper, we introduce a hybrid representation of the single particle orbitals that combine a localized atomic basis set around atomic cores and B-splines in the interstitial regions to reduce the memory usage while retaining the high speed of evaluation and either retaining or increasing overall accuracy. We present a benchmark calculation for NiO demonstrating a superior accuracy while using only one eighth of the memory required for conventional B-splines. Finally, the hybrid orbital representation therefore expands the overall range of systems that can be practically studied with QMC.

74 ATOMIC AND MOLECULAR PHYSICS↗

Distributed Halide

Many image processing tasks are naturally expressed as a pipeline of small computational kernels known as stencils. Halide is a popular domain-specific language and compiler designed to implement image processing algorithms. Halide uses simple language constructs to express what to compute and a separate scheduling co-language for expressing when and where to perform the computation. This approach has demonstrated performance comparable to or better than hand-optimized code. Until now, however, Halide has been restricted to parallel shared memory execution, limiting its performance for memory-bandwidth-bound pipelines or large-scale image processing tasks. We present an extension to Halide to support distributed-memory parallel execution of complex stencil pipelines. These extensions compose with the existing scheduling constructs in Halide, allowing expression of complex computation and communication strategies. Existing Halide applications can be distributed with minimal changes, allowing programmers to explore the tradeoff between recomputation and communication with little effort. Approximately 10 new of lines code are needed even for a 200 line, 99 stage application. On nine image processing benchmarks, our extensions give up to a 1.4× speedup on a single node over regular multithreaded execution with the same number of cores, by mitigating the effects of non-uniform memory access. The distributed benchmarks achieve up to 18× speedup on a 16 node testing machine and up to 57× speedup on 64 nodes of the NERSC Cori supercomputer.

97 MATHEMATICS AND COMPUTING↗

Time-series machine-learning error models for approximate solutions to parameterized dynamical systems

This work proposes a machine-learning framework for modeling the error incurred by approximate solutions to parameterized dynamical systems. In particular, we extend the machine-learning error models (MLEM) framework proposed in Ref. Freno and Carlberg (2019) to dynamical systems. The proposed Time-Series Machine-Learning Error Modeling (T-MLEM) method constructs a regression model that maps features – which comprise error indicators that are derived from standard a posteriori error-quantification techniques – to a random variable for the approximate-solution error at each time instance. The proposed framework considers a wide range of candidate features, regression methods, and additive noise models. We consider primarily recursive regression techniques developed for time-series modeling, including both classical time-series models (e.g., autoregressive models) and recurrent neural networks (RNNs), but also analyze standard non-recursive regression techniques (e.g., feed-forward neural networks) for comparative purposes. Finally, numerical experiments conducted on multiple benchmark problems illustrate that the long short-term memory (LSTM) neural network, which is a type of RNN, outperforms other methods and yields substantial improvements in error predictions over traditional approaches.

42 ENGINEERING↗

Spectral function for 4 He using the Chebyshev expansion in coupled-cluster theory

Here, we compute spectral function for 4 He by combining coupled-cluster theory with an expansion of integral transforms into Chebyshev polynomials. Our method allows us to estimate the uncertainty of spectral reconstruction. The properties of the Chebyshev polynomials make the procedure numerically stable and considerably lower in memory usage than the typically employed Lanczos algorithm. We benchmark our predictions with other calculations in the literature and with electron-scattering data in the quasi-elastic peak. The spectral function formalism allows one to extend ab initio lepton-nucleus cross sections into the relativistic regime. This makes it a promising tool for modeling this process at higher-energy transfers. The results we present open the door for studies of heavier nuclei, important for the neutrino oscillation programs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Performance of Gather/Scatter Operations

In this paper we describe the performance of two operations, gather and scatter. The operations we describe are simplified versions of those used in the implementation of sparse matrix libraries such as sparse-blas. Similar operations can also be found in benchmarks such as HPCG. Gather and scatter operations are memory load and store operations that are related to other memory operations such as Stream Triad and DAXPY, but have an additional dependence between memory loads that affects performance. We describe how the operations behave on current technology and identify features that enhance their performance. However, our description of hardware is general rather than specific to a single architecture.

97 MATHEMATICS AND COMPUTING↗

Efficient and Accurate Pre-Inversion of Equation of State Data

In this report, we evaluate the trade-offs between accuracy and performance in three equation of state interpola- tion strategies- EOSPAC, SpinerEOSDependsRhoT, and SpinerEOSDependsRhoSie-using SESAME tabular data. We also investigate ways to reduce nonlinearity in the data through invertible transformations within the SpinerEOS- DependsRhoSie class with the goal of impacting interpolation accuracy. We include a variety of benchmarking tests that vary the grid densities and how memory is accessed.

36 MATERIALS SCIENCE↗

Numerically exact configuration interaction at quadrillion-determinant scale

The combinatorial growth of configuration interaction (CI) has long limited this formally exact quantum chemistry method to only the smallest molecules. Here, we report a numerically exact CI calculation exceeding one quadrillion (10 15 ) determinants, made possible by a lossless categorical compression strategy within the small-tensor-product distributed active space (STP-DAS) framework. This approach overcomes the traditional memory bottlenecks of CI by a numerically exact compression of the wavefunction representation and reformulating the most computationally demanding matrix–vector operations. Using this method, we performed a fully relativistic CI calculation of the ground state of HBrTe with over 10 15 complex-valued determinants in just 34.5 h on 1000 computing nodes—the largest CI calculation ever reported. We further achieved fast computation for systems with hundreds of billions of determinants on only a few compute nodes. Extensive benchmarks confirm that the method retains full numerical exactness while cutting memory and computational cost by orders of magnitude. Compared to previous state-of-the-art CI calculations, this work achieves a 1000 times increase in CI space, a 10 6 -fold increase in floating-point operations performed, and a 10 6 -fold improvement in computational speed.

Computational chemistry↗

Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks

The equation-of-motion coupled-cluster (EOM-CC) methods provide a robust description of electronically excited states and their properties. Here, we present a formalism for two-photon absorption (2PA) cross sections for the equation-of-motion for excitation energies CC with single and double substitutions (EOM-CC for electronically excited states with single and double substitutions) wave functions. Rather than the response theory formulation, we employ the expectation-value approach which is commonly used within EOM-CC, configuration interaction, and algebraic diagrammatic construction frameworks. In addition to canonical implementation, we also exploit resolution-of-the-identity (RI) and Cholesky decomposition (CD) for the electron-repulsion integrals to reduce memory requirements and to increase parallel efficiency. The new methods are benchmarked against the CCSD and CC3 response theories for several small molecules. We found that the expectation-value 2PA cross sections are within 5% from the quadratic response CCSD values. The RI and CD approximations lead to small errors relative to the canonical implementation (less than 4%) while affording computational savings. RI/CD successfully address the well-known issue of large basis set requirements for 2PA cross sections calculations. The capabilities of the new code are illustrated by calculations of the 2PA cross sections for model chromophores of the photoactive yellow and green fluorescent proteins.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Using Likwid and Byfl to Benchmark Hardware Performance

This paper outlines a benchmarking study conducted during my internship at LANL, focusing on CPU (Computer Processing Unit) and program performance assessment. The primary goal was to gather memory access data using three methods across five polybench kernels The data gathered would then be used to compare and contrast to one another and calculate operational intensity for performance comparisons. Benchmarking tools like Byfl and Likwid were employed, with Byfl offering hardware-independent data through LLVM compiler communication and Likwid directly interacting with computer hardware. The study considered various benchmarking factors, including optimization levels, Big O notation ((n)), CPU diversity and specific kernel equations. Big O notation was utilized to simplify code complexity, with detailed breakdwons of operations and memory components for each polybench application. Specific O(n) equations enabled nuanced kernel compariosns, facilitating the identification of performance variations. CPU efficiency assessments were conducted using Likwid tests on two CPUs. The central focus on code optimization aimed at achieving higher speeds and reduced memory usage through streamlined code. Future work propsoes creating a roofline model, synthesizing benchmarking data into a comprehensive data graph to assist in optimizing code and improving hardware performance. The potential impact on the laboratory or national mission was underscored, emphasizing the importance of optimizing applications and hardware to conserve resources and accelerate program execution. The specific relevance to LANL’s operations in math-intensive fields such as Nuclear Fission, Space Exploration, and Nanotechnology highlights the necessity of efficient benchmarking for resource conservation and proram speed. Overall, this study contributes to the understanding of CPU and program performance, providing insights for future optimization efforts in a laboratory setting

97 MATHEMATICS AND COMPUTING↗

A Code Generator for High-Performance Tensor Contractions on GPUs

Tensor contractions are higher dimensional generalizations of matrix-matrix multiplication. They form the compute-intensive core for many applications in computational science and data science. Although high-performance library implementations are widely available for dense matrix-matrix multiplication on GPUs, the same is not true for contraction of dense tensors. In this paper, we describe a high- performance GPU code generator for arbitrary tensor contractions. It exploits domain-specific properties about data reuse in tensor contractions to devise an effective code generation schema, coupled with an effective model-driven search to determine parameters for mapping of computation to threads and staging of data through the GPU memory hierarchy. Experimental evaluation using a set of tensor contraction benchmarks demonstrates performance improvement and/or significantly reduced code generation time over other state-of-the-art tensor contraction libraries and code generators.

Kim, Jinsung↗

ScaleML: Machine Learning based Heap Memory Object Scaling Prediction

Memory subsystem contributes 28-40% of total energy consumption. Several studies investigated energy prediction and consumption via profiling memory object access patterns. However, such profiling leads to higher energy consumption due to intense memory object-level profiling to achieve high prediction accuracy. Further, memory object access pattern prediction has been considered through analyzing the variation between memory object access patterns, referred to as scaling rate. The existing techniques for scaling rate prediction, such as Linear Scaling Rate (LSR), suffer from a high error rate in prediction with changes in access patterns, which leads to a high error rate of energy consumption prediction. In this paper, we compare and evaluate several memory object access pattern prediction models including LSR and machine learning (ML) models. Further, we propose SCALEML, a heap memory object scaling rate prediction mechanism that employs an ML model to achieve high access pattern prediction accuracy with variations in memory object access patterns. We evaluate SCALEML using various application benchmarks. The experimental results show that SCALEML achieves about 20% higher accuracy than the LSR model for predicting the scaling rate of object access patterns and energy estimation.

Park, Joongeon↗