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All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Downsampling Photodetector Array with Windowing

In a photon counting detector array, each pixel in the array produces an electrical pulse when an incident photon on that pixel is detected. Detection and demodulation of an optical communication signal that modulated the intensity of the optical signal requires counting the number of photon arrivals over a given interval. As the size of photon counting photodetector arrays increases, parallel processing of all the pixels exceeds the resources available in current application-specific integrated circuit (ASIC) and gate array (GA) technology; the desire for a high fill factor in avalanche photodiode (APD) detector arrays also precludes this. Through the use of downsampling and windowing portions of the detector array, the processing is distributed between the ASIC and GA. This allows demodulation of the optical communication signal incident on a large photon counting detector array, as well as providing architecture amenable to algorithmic changes. The detector array readout ASIC functions as a parallel-to-serial converter, serializing the photodetector array output for subsequent processing. Additional downsampling functionality for each pixel is added to this ASIC. Due to the large number of pixels in the array, the readout time of the entire photodetector is greater than the time between photon arrivals; therefore, a downsampling pre-processing step is done in order to increase the time allowed for the readout to occur. Each pixel drives a small counter that is incremented at every detected photon arrival or, equivalently, the charge in a storage capacitor is incremented. At the end of a user-configurable counting period (calculated independently from the ASIC), the counters are sampled and cleared. This downsampled photon count information is then sent one counter word at a time to the GA. For a large array, processing even the downsampled pixel counts exceeds the capabilities of the GA. Windowing of the array, whereby several subsets of pixels are designated for processing, is used to further reduce the computational requirements. The grouping of the designated pixel frame as the photon count information is sent one word at a time to the GA, the aggregation of the pixels in a window can be achieved by selecting only the designated pixel counts from the serial stream of photon counts, thereby obviating the need to store the entire frame of pixel count in the gate array. The pixel count se quence from each window can then be processed, forming lower-rate pixel statistics for each window. By having this processing occur in the GA rather than in the ASIC, future changes to the processing algorithm can be readily implemented. The high-bandwidth requirements of a photon counting array combined with the properties of the optical modulation being detected by the array present a unique problem that has not been addressed by current CCD or CMOS sensor array solutions.

Patawaran, Ferze D.↗
NASA NTRS2019

Dynamic Smagorinsky Modeled Large-Eddy Simulations of Turbulence Using Tetrahedral Meshes

Eddy-resolving numerical computations of turbulent flows are emerging as viable alternatives to Reynolds Averaged Navier-Stokes (RANS) calculations for flows with an intrinsically steady mean state due to the advances in large-scale parallel computing. In these computations, medium to large turbulent eddies are resolved by the numerics while the smaller or subgrid scales are either modeled or taken care of by the inherent numerical dissipation. To advance the state of the art of unstructured-mesh turbulence simulation capabilities, large eddy simulations (LES) using the dynamic Smagorinsky model (DSM) on tetrahedral meshes are carried out with the space-time conservation element, solution element (CESE) method. In contrast to what has been reported in the literature, the present implementation of dynamic models allows for active backscattering without any ad-hoc limiting of the eddy viscosity calculated from the subgrid-scale model. For the benchmark problems involving compressible isotropic turbulence decay as well as the shock/turbulent boundary layer interaction benchmark problems, no numerical instability associated with kinetic energy growth is observed and the volume percentage of the backscattering portion accounts for about 38-40% of the simulation domain. A slip-wall model in conjunction with the implemented DSM is used to simulate a relatively high Reynolds number Mach 2.85 turbulent boundary layer over a 30° ramp with several tetrahedral meshes and a wall-normal spacing of either Δγ& = 10 or Δγ& = 20. The computed mean wall pressure distribution, separation region size, mean velocity profiles, and Reynolds stress agree reasonably well with experimental data.

CESE method↗
DOE OSTI2023

Computing the Properties of Matter with Leadership Computing Resources (Closeout Report for DE-SC0018121)

In order to add more capabilities to Halide, we have designed a new framework called Tiramisu and integrated this framework into Halide. Since Tiramisu enables Halide to target heterogeneous architectures, our development efforts have been refocused on Tiramisu. Most high-performance computer systems today are complex and increasingly heterogeneous; they may have CPUs, GPUs and FPGAs. Achieving best performance requires taking full advantage of all these different architectures. To address this issue, we have designed Tiramisu, an optimization framework that enables Halide (and other DSLs) to target heterogeneous architectures. Tiramisu is an optimization framework that takes as input a high level, architecture-independent representation of code and a set of scheduling and data mapping commands that guide code transformation. The input can either be generated by a domain-specific language (DSL) compiler such as Halide or directly written by a programmer. Tiramisu then applies the user-specified code and data-layout transformations and generates an architecture-specific, low-level intermediate representation (IR) that takes advantage of modern architectural features such as multicore parallelism, non-uniform memory (NUMA) hierarchies, clusters, and accelerators like GPUs and FPGAs. We integrated Tiramisu within Halide and implemented a representative set of benchmarks to evaluate this integration. Tiramisu is now open source and is available for public use (http://tiramisu-compiler.org/). A paper about Tiramisu was published, it shows that Tiramisu extends Halide with many new capabilities and that Tiramisu can generate efficient code for multicores, GPUs, FPGAs and distributed heterogeneous systems. The performance of code generated by the Tiramisu backends matches or exceeds hand optimized reference implementations. For example, the multicore backend matches the highly optimized Intel MKL library on many kernels and shows speedups reaching 4x over the original Halide. In addition to making Tiramisu more robust, we have used Tiramisu to implement a set of representative tensor operation for constructing baryon building blocks required for multi baryon contractions in LQCD. In order to implement this code, we needed to generalize Tiramisu in two ways: first we needed to support indirect array accesses, and second, we needed to add support for complex numbers to Tiramisu. The code generated by Tiramisu is 6x faster than the reference code. Our efforts towards an MPI based multi-node version of tiramisu have matured and the resulting code scales well on multiple nodes (tests up to 512 KNL nodes have been undertaken).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Adoption of a token-based authentication model for the CMS Submission Infrastructure

The CMS Submission Infrastructure (SI) is the main computing resource provisioning system for CMS workloads. A number of HTCondor pools are employed to manage this infrastructure, which aggregates geographically distributed resources from the WLCG and other providers. Historically, the model of authentication among the diverse components of this infrastructure has relied on the Grid Security Infrastructure (GSI), based on identities and X509 certificates. In contrast, commonly used modern authentication standards are based on capabilities and tokens. The WLCG has identified this trend and aims at a transparent replacement of GSI for all its workload management, data transfer and storage access operations, to be completed during the current LHC Run 3. As part of this effort, and within the context of CMS computing, the Submission Infrastructure group is in the process of phasing out the GSI part of its authentication layers, in favor of IDTokens and Scitokens. The use of tokens is already well integrated into the HTCondor Software Suite, which has allowed us to fully migrate the authentication between internal components of SI. Additionally, recent versions of the HTCondor-CE support tokens as well, enabling CMS resource requests to Grid sites employing this CE technology to be granted by means of token exchange. After a rollout campaign to sites, successfully completed by the third quarter of 2022, the totality of HTCondor CEs in use by CMS are already receiving Scitoken-based pilot jobs. On the ARC CE side, a parallel campaign was launched to foster the adoption of the REST interface at CMS sites (required to enable token-based job submission via HTCondor-G), which is nearing completion as well. In this contribution, the newly adopted authentication model will be described. We will then report on the migration status and final steps towards complete GSI phase out in the CMS SI.

Pérez-Calero Yzquierdo, Antonio↗
DOE OSTI2020

Online multimedia retrieval on CPU–GPU platforms with adaptive work partition

Nearest neighbors search is a core operation found in several online multimedia services. These services have to handle very large databases, while, at the same time, they must minimize the query response times observed by users. This is specially complex because those services deal with fluctuating query workloads (rates). Consequently, they must adapt at run-time to minimize the response times as the load varies. In this paper, we address the aforementioned challenges with a distributed memory parallelization of the product quantization nearest neighbor search, also known as IVFADC, for hybrid CPU–GPU machines. Overall, our parallel IVFADC implements an out-of-GPU memory execution scheme to use the GPU for databases in which the index does not fit in its memory, which is crucial for searching in very large databases. The careful use of CPU and GPU with work stealing led to an average response time reduction of 2.4 as compared to using the GPU only. Also, our approach to adapt the system to fluctuating loads, called Dynamic Query Processing Policy (DQPP), attained a response time reduction of up to 5 vs. the best static (BS) policy for moderate loads. The system has attained high query processing rates and near-linear scalability in all experiments. We have evaluated our system on a machine with up to 256 NVIDIA V100 GPUs processing a database of 256 billion SIFT features vectors.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Decomposing Loosely Coupled Mixed-Integer Programs for Optimal Microgrid Design

Microgrids are frequently employed in remote regions, in part because access to a larger electric grid is impossible, difficult, or compromises reliability and independence. Although small microgrids often employ spot generation, in which a diesel generator is attached directly to a load, microgrids that combine these individual loads and augment generators with photovoltaic cells and batteries as a distributed energy system are emerging as a safer, less costly alternative. In this work, we present a model that seeks the minimum-cost microgrid design and ideal dispatched power to support a small remote site for one year with hourly fidelity under a detailed battery model; this mixed-integer nonlinear program (MINLP) is intractable with commercial solvers but loosely coupled with respect to time. A mixed-integer linear program (MIP) approximates the model, and a partitioning scheme linearizes the bilinear terms. We introduce a novel policy for loosely coupled MIPs in which the system reverts to equivalent conditions at regular time intervals; this separates the problem into subproblems that we solve in parallel. We obtain solutions within 5% of optimality in at most six minutes across 14 MIP instances from the literature and solutions within 5% of optimality to the MINLP instances within 20 minutes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Newly Released Capabilities in the Distributed-Memory SuperLU Sparse Direct Solver

We present the new features available in the recent release of SuperLU_DIST, Version 8.1.1. SuperLU_DIST is a distributed-memory parallel sparse direct solver. The new features include (1) a 3D communication-avoiding algorithm framework that trades off inter-process communication for selective memory duplication, (2) multi-GPU support for both NVIDIA GPUs and AMD GPUs, and (3) mixed-precision routines that perform single-precision LU factorization and double-precision iterative refinement. Apart from the algorithm improvements, we also modernized the software build system to use CMake and Spack package installation tools to simplify the installation procedure. Throughout the article, we describe in detail the pertinent performance-sensitive parameters associated with each new algorithmic feature, show how they are exposed to the users, and give general guidance of how to set these parameters. We illustrate that the solver’s performance both in time and memory can be greatly improved after systematic tuning of the parameters, depending on the input sparse matrix and underlying hardware.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2018

Electrodynamic Dust Shield (EDS) Preparation for MISSE-11 Launch

The dusty surfaces of the Moon, Mars, and various asteroids present a significant challenge to NASA’s manned and unmanned space exploration efforts. The fine, electrostatically charged dust is difficult to remove and has resulted in vision obscuration, false instrument readings, contamination, elevated temperatures, performance reduction, and equipment failure. To alleviate these problems, NASA KSC’s Electrostatics and Surface Physics Laboratory (ESPL) is developing active dust mitigation systems for solar system exploration and in situ resource utilization (ISRU). Part of KSC’s Swamp Works system, the lab emphasizes fast-paced, hands-on, cost-effective, and collaborative innovation. The Electrodynamic Dust Shield (EDS) is an ESPL technology being developed to prevent dust accumulation on space components. It consists of a dielectric substrate embedded with parallel electrodes which, when applied with high voltage out-of-phase waveforms, produce a traveling electric field wave that scatters dust particles from its surface via dielectrophoretic and electrostatic forces. The EDS is currently fully functional and has been tested for scalability and endurance in reduced gravity/pressure flight. Next, it will be part of the May 2019 Materials International Space Station Experiment-11 (MISSE-11) payload, which will test small shield samples for performance durability with exposure to the harsh space environment. The summer objective was to test EDS functionality before active and passive dust shield samples launch on MISSE-11, in order to screen for good flight/control samples as well as to compare pre-flight and post-flight clearing efficiencies. I imaged glass and Kapton shields of 2-phase and 3-phase electrode configurations with the Keyence VHX-5000 digital microscope to check for damage before and after all testing for a qualitative pre-flight baseline; helped with vacuum testing of high-voltage shield breakdown; assembled shields and wires using Electrobond 004 silver epoxy; and helped with vacuum and cryogenic dust clearance testing of assembled EDS systems. I learned CAD (computer-aided design) and 3D printing skills to create parts for a shaker table/motor assembly, which will allow for repeatable experiments by evening out EDS dust distribution in a consistent manner prior to dust scattering testing. I will also be improving the interfacing with Alpha Space’s prototype Data Communications Unit (DCU), a payload component to control power to the EDS and store data, by mapping the DCU structure upon power-up and writing shell scripts to improve various processes. Finally, I also CADed and 3D-printed plastic supports for three different geometries of the Electrostatic Precipitator (ESP), a project that aims to use high voltage electrodes to charge and filter out dust from the Martian atmosphere drawn for ISRU devices. This work on dust mitigation technologies will help to support future robotic and human space exploration missions, including NASA’s Journey to Mars; the EDS has especially significant applications to spacecraft solar panels, thermal radiators, viewports, and astronaut visors. This opportunity has also allowed me to become more familiar with various lab equipment and hardware testing, develop key modeling skills in SolidWorks, explore past and present components critical to America’s space program, work with inspiring peers and mentors, and ascertain my dream of working permanently for NASA.

space↗
DOE OSTI2026

Performance-Aligned LLMs for Generating Fast HPC Code

Optimizing scientific software is a difficult task because codebases are often large and complex, and performance can depend upon several factors including the algorithm, its implementation, and hardware among others. Causes of poor performance can originate from disparate sources and be difficult to diagnose. Recent years have seen a multitude of work that use large language models (LLMs) to assist in software development tasks. However, these tools are trained to model the distribution of code as text, and are not specifically designed to understand performance aspects of code. In this work, we introduce a reinforcement learning based methodology to align the outputs of code LLMs with performance. This allows us to build upon the current code modeling capabilities of LLMs and extend them to generate better performing code. Here, we demonstrate that our fine-tuned model improves the expected speedup of generated code over base models for a set of benchmark tasks from 0.9 to 1.6 for serial code and 1.9 to 4.5 for OpenMP parallel code.

Computer science↗
NASA NTRS1995

Coupled Monte Carlo Probability Density Function/ SPRAY/CFD Code Developed for Modeling Gas-Turbine Combustor Flows

The success of any solution methodology for studying gas-turbine combustor flows depends a great deal on how well it can model various complex, rate-controlling processes associated with turbulent transport, mixing, chemical kinetics, evaporation and spreading rates of the spray, convective and radiative heat transfer, and other phenomena. These phenomena often strongly interact with each other at disparate time and length scales. In particular, turbulence plays an important role in determining the rates of mass and heat transfer, chemical reactions, and evaporation in many practical combustion devices. Turbulence manifests its influence in a diffusion flame in several forms depending on how turbulence interacts with various flame scales. These forms range from the so-called wrinkled, or stretched, flamelets regime, to the distributed combustion regime. Conventional turbulence closure models have difficulty in treating highly nonlinear reaction rates. A solution procedure based on the joint composition probability density function (PDF) approach holds the promise of modeling various important combustion phenomena relevant to practical combustion devices such as extinction, blowoff limits, and emissions predictions because it can handle the nonlinear chemical reaction rates without any approximation. In this approach, mean and turbulence gas-phase velocity fields are determined from a standard turbulence model; the joint composition field of species and enthalpy are determined from the solution of a modeled PDF transport equation; and a Lagrangian-based dilute spray model is used for the liquid-phase representation with appropriate consideration of the exchanges of mass, momentum, and energy between the two phases. The PDF transport equation is solved by a Monte Carlo method, and existing state-of-the-art numerical representations are used to solve the mean gasphase velocity and turbulence fields together with the liquid-phase equations. The joint composition PDF approach was extended in our previous work to the study of compressible reacting flows. The application of this method to several supersonic diffusion flames associated with scramjet combustor flow fields provided favorable comparisons with the available experimental data. A further extension of this approach to spray flames, three-dimensional computations, and parallel computing was reported in a recent paper. The recently developed PDF/SPRAY/computational fluid dynamics (CFD) module combines the novelty of the joint composition PDF approach with the ability to run on parallel architectures. This algorithm was implemented on the NASA Lewis Research Center's Cray T3D, a massively parallel computer with an aggregate of 64 processor elements. The calculation procedure was applied to predict the flow properties of both open and confined swirl-stabilized spray flames.

Source record↗
NASA NTRS2005

Reusable and Extensible High Level Data Distributions

This paper presents a reusable design of a data distribution framework for data parallel high performance applications. We are implementing the design in the context of the Chapel high productivity programming language. Distributions in Chapel are a means to express locality in systems composed of large numbers of processor and memory components connected by a network. Since distributions have a great effect on,the performance of applications, it is important that the distribution strategy can be chosen by a user. At the same time, high productivity concerns require that the user is shielded from error-prone, tedious details such as communication and synchronization. We propose an approach to distributions that enables the user to refine a language-provided distribution type and adjust it to optimize the performance of the application. Additionally, we conceal from the user low-level communication and synchronization details to increase productivity. To emphasize the generality of our distribution machinery, we present its abstract design in the form of a design pattern, which is independent of a concrete implementation. To illustrate the applicability of our distribution framework design, we outline the implementation of data distributions in terms of the Chapel language.

patterns↗
DOE OSTI2021

Communication-Avoiding and Memory-Constrained Sparse Matrix-Matrix Multiplication at Extreme Scale

Sparse matrix-matrix multiplication (SpGEMM) is a widely used kernel in various graph, scientific computing and machine learning algorithms. In this paper, we consider SpGEMMs performed on hundreds of thousands of processors generating trillions of nonzeros in the output matrix. Distributed SpGEMM at this extreme scale faces two key challenges: (1) high communication cost and (2) inadequate memory to generate the output. Furthermore, we address these challenges with an integrated communication-avoiding and memory-constrained SpGEMM algorithm that scales to 262,144 cores (more than 1 million hardware threads) and can multiply sparse matrices of any size as long as inputs and a fraction of output fit in the aggregated memory. As we go from 16,384 cores to 262,144 cores on a Cray XC40 supercomputer, the new SpGEMM algorithm runs 10x faster when multiplying large-scale protein-similarity matrices.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1997

The Spectral and Statistical Properties of Turbulence Generated by a Vortex/Blade-Tip Interaction

The perpendicular interaction of a streamwise vortex with the tip of a lifting blade was studied in incompressible flow to provide information useful to the accurate prediction of helicopter rotor noise and the understanding of vortex dominated turbulent flows. The vortex passed 0.3 chord lengths to the suction side of the blade tip, providing a weak interaction. Single and two-point turbulence measurements were made using sub-miniature four sensor hot-wire probes 15 chord lengths downstream of the blade trailing edge; revealing the mean velocity and Reynolds stress tensor distributions of the turbulence, as well as its spanwise length scales as a function of frequency. The single point measurements show the flow downstream of the blade to be dominated by the interaction of the original tip vortex and the vortex shed by the blade. These vortices rotate about each other under their mutual induction, winding up the turbulent wakes of the blades. This interaction between the vortices appears to be the source of new turbulence in their cores and in the region between them. This turbulence appears to be responsible for some decay in the core of the original vortex, not seen when the blade is removed. The region between the vortices is not only a region of comparatively large stresses, but also one of intense turbulence production. Velocity autospectra measured near its center suggests the presence quasi-periodic large eddies with axes roughly parallel to a line joining the vortex cores. Detailed two-point measurements were made on a series of spanwise cuts through the flow so as to reveal the turbulence scales as they would be seen along the span of an intersecting airfoil. The measurements were made over a range of probe separations that enabled them to be analyzed not only in terms of coherence and phase spectra but also in terms of wave-number frequency (kappa-omega) spectra, computed by transforming the measured cross-spectra with respect to the spanwise separation of the probes. These data clearly show the influence of the coherent eddies in the spiral wake and the turbulent region between the cores. These eddies produce distinct peaks in the upwash velocity kappa-omega spectra, and strong anisotropy manifested both in the decay of the kappa-omega spectrum at larger wave-numbers and in differences between the kappa-omega spectra of different components. None of these features are represented in the von Karman spectrum for isotropic turbulence that is often used in broadband noise computations. Wave-number frequency spectra measured in the cores appear to show some evidence that the turbulence outside sets tip core waves, as has previously been hypothesized. These spectra also provide for the first time a truly objective method for distinguishing velocity fluctuations produced by core wandering from other motions.

Devenport, William J.↗
NASA NTRS1992

An experimental methodology for a fuzzy set preference model

A flexible fuzzy set preference model first requires approximate methodologies for implementation. Fuzzy sets must be defined for each individual consumer using computer software, requiring a minimum of time and expertise on the part of the consumer. The amount of information needed in defining sets must also be established. The model itself must adapt fully to the subject's choice of attributes (vague or precise), attribute levels, and importance weights. The resulting individual-level model should be fully adapted to each consumer. The methodologies needed to develop this model will be equally useful in a new generation of intelligent systems which interact with ordinary consumers, controlling electronic devices through fuzzy expert systems or making recommendations based on a variety of inputs. The power of personal computers and their acceptance by consumers has yet to be fully utilized to create interactive knowledge systems that fully adapt their function to the user. Understanding individual consumer preferences is critical to the design of new products and the estimation of demand (market share) for existing products, which in turn is an input to management systems concerned with production and distribution. The question of what to make, for whom to make it and how much to make requires an understanding of the customer's preferences and the trade-offs that exist between alternatives. Conjoint analysis is a widely used methodology which de-composes an overall preference for an object into a combination of preferences for its constituent parts (attributes such as taste and price), which are combined using an appropriate combination function. Preferences are often expressed using linguistic terms which cannot be represented in conjoint models. Current models are also not implemented an individual level, making it difficult to reach meaningful conclusions about the cause of an individual's behavior from an aggregate model. The combination of complex aggregate models and vague linguistic preferences has greatly limited the usefulness and predictive validity of existing preference models. A fuzzy set preference model that uses linguistic variables and a fully interactive implementation should be able to simultaneously address these issues and substantially improve the accuracy of demand estimates. The parallel implementation of crisp and fuzzy conjoint models using identical data not only validates the fuzzy set model but also provides an opportunity to assess the impact of fuzzy set definitions and individual attribute choices implemented in the interactive methodology developed in this research. The generalized experimental tools needed for conjoint models can also be applied to many other types of intelligent systems.

Turksen, I. B.↗
NASA NTRS1999

Computations of Boiling in Microgravity

The absence (or reduction) of gravity, can lead to major changes in boiling heat transfer. On Earth, convection has a major effect on the heat distribution ahead of an evaporation front, and buoyancy determines the motion of the growing bubbles. In microgravity, convection and buoyancy are absent or greatly reduced and the dynamics of the growing vapor bubbles can change in a fundamental way. In particular, the lack of redistribution of heat can lead to a large superheat and explosive growth of bubbles once they form. While considerable efforts have been devoted to examining boiling experimentally, including the effect of microgravity, theoretical and computational work is limited to very simple models. In this project, the growth of boiling bubbles is studied by direct numerical simulations where the flow field is fully resolved and the effects of inertia, viscosity, surface deformation, heat conduction and convection, as well as the phase change, are fully accounted for. The proposed work is based on previously funded NASA work that allowed us to develop a two-dimensional numerical method for boiling flows and to demonstrate the ability of the method to simulate film boiling. While numerical simulations of multi-fluid flows have been advanced in a major way during the last five years, or so, similar capability for flows with phase change are still in their infancy. Although the feasibility of the proposed approach has been demonstrated, it has yet to be extended and applied to fully three-dimensional simulations. Here, a fully three-dimensional, parallel, grid adaptive code will be developed. The numerical method will be used to study nucleate boiling in microgravity, with particular emphasis on two aspects of the problem: 1) Examination of the growth of bubbles at a wall nucleation site and the instabilities of rapidly growing bubbles. Particular emphasis will be put on accurately capturing the thin wall layer left behind as a bubble expands along a wall, on computing instabilities on bubble surfaces as bubbles grow, and on quantifying the effects of both these phenomena on heat transfer; and 2) Examination of the effect of shear flow on bubble growth and heat transfer.

Tryggvason, Gretar↗
DOE OSTI2024

Spinbox: tools for many-body quantum systems in a Monte Carlo context

Spinbox is a piece of software that facilitates quantum mechanical calculations relevant to Monte Carlo simulation of atomic nuclei. At the front lines of research on the nuclear many-body problem are a large number of supercomputer-scale simulation codes. These codes produce valuable results but can be hard to understand, especially for those without intimate knowledge of the relevant theoretical methods. Thus, tools that fill pedagogical roles are extremely valuable. Spinbox makes it easy for one to replicate and analyze the computational processes relevant to a Quantum Monte Carlo (QMC) simulation that may be difficult to understand/debug/analyze due to the scale of the corresponding simulation software. Spinbox is written in Python using other state-of-the-art Python modules for numerical calculations. While a number of Python libraries exist that are suited to general quantum many-body calculations, the motivation of Spinbox is quite particular. In Diffusion Monte Carlo methods (DMC, GFMC, AFDMC), the central calculation is the imaginary-time propagation of individual samples of the many-body wavefunction. Although quantum wavefunctions generally must be described by a probability distribution over a basis, DMC imbues particles (within one sample) with classical spatial coordinates. This method is unusual, so other Python packages are typically not set up to do this easily. Furthermore, the software has built-in options for nuclear systems assuming isospin symmetry, which can be set up with other libraries but is a nontrivial process to do so. Features: - numerical representation of samples of the many-body wavefunctions, including tensor-product states (used in AFDMC) - numerical representation of many-body operators, including tensor-product operators: general, spin, imaginary-time propagation, etc. - the correct associated arithmetic and algebra, implemented as class methods - classes for representing realistic nuclear two- and three-body Hamiltonians (e.g. Argonne V18, Illinois NNN) - large-scale parallel integration over random variables, crucial for the AFDMC method My goal is to make this package open source so that anyone may use it and contribute to it, particularly other researchers doing AFDMC calculations

Fox, Jordan↗
DOE OSTI2022

MAPPRAISER: A massively parallel map-making framework for multi-kilo pixel CMB experiments

Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however distributed over voluminous data sets which these experiments will collect. These data sets will need to be efficiently processed and unwanted contributions due to astrophysical, environmental, and instrumental effects characterized and efficiently mitigated in order to uncover the signatures. This poses a significant challenge to data analysis methods, techniques, and software tools which will not only have to be able to cope with huge volumes of data but to do so with unprecedented precision driven by the demanding science goals posed for the new experiments. A keystone of efficient CMB data analysis is solvers of very large linear systems of equations. Such systems appear in very diverse contexts throughout CMB data analysis pipelines, however they typically display similar algebraic structures and can therefore be solved using similar numerical techniques. Linear systems arising in the so-called map-making problem are one of the most prominent and common ones. In this work we present a massively parallel, flexible and extensible framework, comprised of a numerical library, MIDAPACK, and a high level code, MAPPRAISER, which provide tools for solving efficiently such systems. Here, the framework implements iterative solvers based on conjugate gradient techniques: enlarged and preconditioned using different preconditioners. We demonstrate the framework on simulated examples reflecting basic characteristics of the forthcoming data sets issued by ground-based and satellite-borne instruments, executing it on as many as 16,384 compute cores. The software is developed as an open source project freely available to the community at: https://github.com/B3Dcmb/midapack.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2001

Carbon Nanotubes in Water: MD Simulations of Internal and External Flow, Self Organization

We have developed computational tools, based on particle codes, for molecular dynamics (MD) simulation of carbon nanotubes (CNT) in aqueous environments. The interaction of CNTs with water is envisioned as a prototype for the design of engineering nano-devices, such as artificial sterocillia and molecular biosensors. Large scale simulations involving thousands of water molecules are possible due to our efficient parallel MD code that takes long range electrostatic interactions into account. Since CNTs can be considered as rolled up sheets of graphite, we expect the CNT-water interaction to be similar to the interaction of graphite with water. However, there are fundamental differences between considering graphite and CNTs, since the curvature of CNTs affects their chemical activity and also since capillary effects play an important role for both dynamic and static behaviour of materials inside CNTs. In recent studies Gordillo and Marti described the hydrogen bond structure as well as time dependent properties of water confined in CNTs. We are presenting results from the development of force fields describing the interaction of CNTs and water based on ab-initio quantum mechanical calculations. Furthermore, our results include both water flows external to CNTs and the behaviour of water nanodroplets inside heated CNTs. In the first case (external flows) the hydrophobic behaviour of CNTs is quantified and we analyze structural properties of water in the vicinity of CNTs with diagnostics such as hydrogen bond distribution, water dipole orientation and radial distribution functions. The presence of water leads to attractive forces between CNTs as a result of their hydrophobicity. Through extensive simulations we quantify these attractive forces in terms of the number and separation of the CNT. Results of our simulations involving arrays of CNTs indicate that these exhibit a hydrophobic behaviour that leads to self-organising structures capable of trapping water clusters. In the second case (internal flows) we study the behaviour of water droplets confined inside CNTs. Constant temperature simulations allow us to capture structural properties such as the contact angles and density profiles of the equilibrated drops. By heating and subsequently cooling of the CNT, we are able to measure the evaporation and the condensation rate of the entrapped water.

Jaffe, Richard L.↗