An MPI Tutorial: Collectives and Point-to-Point Communication
This document is a lecture for the Parallel Computing Summer Research Internship at LANL. It describes the Message Passing Interface and its application.
97 MATHEMATICS AND COMPUTING↗
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Coupled cluster theory on modern heterogeneous supercomputers
This study examines the computational challenges in elucidating intricate chemical systems, particularly through ab-initio methodologies. This work highlights the Divide-Expand-Consolidate (DEC) approach for coupled cluster (CC) theory—a linear-scaling, massively parallel framework—as a viable solution. Detailed scrutiny of the DEC framework reveals its extensive applicability for large chemical systems, yet it also acknowledges inherent limitations. To mitigate these constraints, the cluster perturbation theory is presented as an effective remedy. Attention is then directed towards the CPS (D-3) model, explicitly derived from a CC singles parent and a doubles auxiliary excitation space, for computing excitation energies. The reviewed new algorithms for the CPS (D-3) method efficiently capitalize on multiple nodes and graphical processing units, expediting heavy tensor contractions. As a result, CPS (D-3) emerges as a scalable, rapid, and precise solution for computing molecular properties in large molecular systems, marking it an efficient contender to conventional CC models.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
An Analytical Model for the Tension-Shear Coupling of Woven Fabrics with Different Weave Patterns under Large Shear Deformation
It is essential to accurately describe the large shear behavior of woven fabrics in the composite preforming process. An analytical model is proposed to describe the shear behavior of fabrics with different weave patterns, in which tension-shear coupling is considered. The coupling is involved in two parts, the friction between overlapped yarns and the in-plane transverse compression between two parallel yarns. By introducing the concept of inflection points of a yarn, the model is applicable for fabrics with different weave patterns. The analytical model is validated by biaxial tension-shear experiments. A parametric study is conducted to investigate the effects of external load, yarn geometry, and weave structure on the large shear behavior of fabrics. The developed model can reveal the physical mechanism of tension-shear coupling of woven fabrics. Moreover, the model has a high computational efficiency due to its explicit expressions, thus benefiting the material design process.
36 MATERIALS SCIENCE↗
Pattern recognition and control in manipulation
A new approach to the use of sensors in manipulator or robot control is discussed. The concept addresses the problem of contact or near-contact type of recognition of three-dimensional forms of objects by proprioceptive and/or exteroceptive sensors integrated with the terminal device. This recognition of object shapes both enhances and simplifies the automation of object handling. Several examples have been worked out for the 'Belgrade hand' and for a parallel jaw terminal device, both equipped with proprioceptive (position) and exteroceptive (proximity) sensors. The control applications are discussed in the framework of a multilevel man-machine system control. The control applications create interesting new issues which, in turn, invite novel theoretical considerations. An important issue is the problem of stability in control when the control is referenced to patterns.
Bejczy, A. K.↗
Formulation of consumables management models. Volume 1: Mission planning
Development of an STS (Space Transportation System) interactive computer program MPP (Mission Planning Processor) working model was conducted. A summary of the computer program development and those supporting tasks conducted is presented. Development of the MPP Computer Program is discussed. This development was supported by several parallel tasks. These tasks either directly supported the program development, or provided information for future application and/or modification to the program in relation to the flight planning and flight operations of the STS and advanced spacecraft. The supporting tasks also included development of a Space Station MPP to demonstrate the applicability of the analytical methods developed under this RTOP to more advanced spacecraft than the STS.
Torian, J. G.↗
Use of advanced computers for aerodynamic flow simulation
The current and projected use of advanced computers for large-scale aerodynamic flow simulation applied to engineering design and research is discussed. The design use of mature codes run on conventional, serial computers is compared with the fluid research use of new codes run on parallel and vector computers. The role of flow simulations in design is illustrated by the application of a three dimensional, inviscid, transonic code to the Sabreliner 60 wing redesign. Research computations that include a more complete description of the fluid physics by use of Reynolds averaged Navier-Stokes and large-eddy simulation formulations are also presented. Results of studies for a numerical aerodynamic simulation facility are used to project the feasibility of design applications employing these more advanced three dimensional viscous flow simulations.
Bailey, F. R.↗
Modified Petri net model sensitivity to workload manipulations
Modified Petri Nets (MPNs) are investigated as a workload modeling tool. The results of an exploratory study of the sensitivity of MPNs to work load manipulations in a dual task are described. Petri nets have been used to represent systems with asynchronous, concurrent and parallel activities (Peterson, 1981). These characteristics led some researchers to suggest the use of Petri nets in workload modeling where concurrent and parallel activities are common. Petri nets are represented by places and transitions. In the workload application, places represent operator activities and transitions represent events. MPNs have been used to formally represent task events and activities of a human operator in a man-machine system. Some descriptive applications demonstrate the usefulness of MPNs in the formal representation of systems. It is the general hypothesis herein that in addition to descriptive applications, MPNs may be useful for workload estimation and prediction. The results are reported of the first of a series of experiments designed to develop and test a MPN system of workload estimation and prediction. This first experiment is a screening test of MPN model general sensitivity to changes in workload. Positive results from this experiment will justify the more complicated analyses and techniques necessary for developing a workload prediction system.
White, S. A.↗
Competitive Parallel Processing For Compression Of Data
Momentarily-best compression algorithm selected. Proposed competitive-parallel-processing system compresses data for transmission in channel of limited band-width. Likely application for compression lies in high-resolution, stereoscopic color-television broadcasting. Data from information-rich source like color-television camera compressed by several processors, each operating with different algorithm. Referee processor selects momentarily-best compressed output.
Diner, Daniel B.↗
A novel design for a hybrid space manipulator
Described are the structural design, kinematics, and characteristics of a robot manipulator for space applications and use as an articulate and powerful space shuttle manipulator. Hybrid manipulators are parallel-serial connection robots that give rise to a multitude of highly precise robot manipulators. These manipulators are modular and can be extended by additional modules over large distances. Every module has a hemispherical work space and collective modules give rise to highly dexterous symmetrical work space. Some basic designs and kinematic structures of these robot manipulators are discussed, the associated direct and inverse kinematics formulations are presented, and solutions to the inverse kinematic problem are obtained explicitly and elaborated upon. These robot manipulators are shown to have a strength-to-weight ratio that is many times larger than the value that is currently available with industrial or research manipulators. This is due to the fact that these hybrid manipulators are stress-compensated and have an ultralight weight, yet, they are extremely stiff due to the fact that force distribution in their structure is mostly axial. Actuation is prismatic and can be provided by ball screws for maximum precision.
Shahinpoor, MO↗
GRC RBCC Concept Multidisciplinary Analysis
This report outlines the GRC RBCC Concept for Multidisciplinary Analysis. The multidisciplinary coupling procedure is presented, along with technique validations and axisymmetric multidisciplinary inlet and structural results. The NPSS (Numerical Propulsion System Simulation) test bed developments and code parallelization are also presented. These include milestones and accomplishments, a discussion of running R4 fan application on the PII cluster as compared to other platforms, and the National Combustor Code speedup.
Suresh, Ambady↗
Support of Multidimensional Parallelism in the OpenMP Programming Model
OpenMP is the current standard for shared-memory programming. While providing ease of parallel programming, the OpenMP programming model also has limitations which often effect the scalability of applications. Examples for these limitations are work distribution and point-to-point synchronization among threads. We propose extensions to the OpenMP programming model which allow the user to easily distribute the work in multiple dimensions and synchronize the workflow among the threads. The proposed extensions include four new constructs and the associated runtime library. They do not require changes to the source code and can be implemented based on the existing OpenMP standard. We illustrate the concept in a prototype translator and test with benchmark codes and a cloud modeling code.
Jin, Hao-Qiang↗
Role of HPC in Advancing Computational Aeroelasticity
On behalf of the High Performance Computing and Modernization Program (HPCMP) and NASA Advanced Supercomputing Division (NAS) a study is conducted to assess the role of supercomputers on computational aeroelasticity of aerospace vehicles. The study is mostly based on the responses to a web based questionnaire that was designed to capture the nuances of high performance computational aeroelasticity, particularly on parallel computers. A procedure is presented to assign a fidelity-complexity index to each application. Case studies based on major applications using HPCMP resources are presented.
Guruswamy, Guru P.↗
Global Search and Trajectory Optimization in Interplanetary and Cislunar Space
This presentation describes active research and development in interplanetary and cislunar trajectory optimization and global search at NASA Goddard Space Flight Center. Two point and parallel direct shooting transcriptions are described, along with monotonic basin hopping and batch seed sharing. Applications to the Lucy mission are presented, as well as a variety of other interplanetary and cislunar examples.
Englander, Jacob↗
Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources
Applications which fuse machine learning and simulation are rarely best served by a single computing resource. Highly parallel simulation codes are best deployed on super- computers, while AI tasks used to decide which simulations to perform may be best suited to specialized accelerators. Here we present a Function-as-a-Service (FaaS) system for executing complex, distributed computational campaigns that achieves performance parity with conventional workflow systems without the complexities of secure network connections between compute providers. One innovation enabling high performance is a subsystem that directly moves task data between sites, separate from the cloud-hosted FaaS system used to distribute task instructions. We also introduce a flexible scheduling system that allows us access factor of 2 trade offs between the amount of resources required to solve a problem at each compute site. We anticipate that this system will upgrade multi-site applications from demonstration projects to routine practice in computational science.
Ward, Logan↗
Development of a detachable high speed miniature scanning probe microscope for large area substrates inspection
We have developed a high speed, miniature scanning probe microscope (MSPM) integrated with a Positioning Unit (PU) for accurately positioning the MSPM on a large substrate. This combination enables simultaneous, parallel operation of many units on a large sample for high throughput measurements. The size of the MSPM is 19 × 45 × 70 mm{sup 3}. It contains a one-dimensional flexure stage with counter-balanced actuation for vertical scanning with a bandwidth of 50 kHz and a z-travel range of more than 2 μm. This stage is mechanically decoupled from the rest of the MSPM by suspending it on specific dynamically determined points. The motion of the probe, which is mounted on top of the flexure stage is measured by a very compact optical beam deflection (OBD). Thermal noise spectrum measurements of short cantilevers show a bandwidth of 2 MHz and a noise of less than 15 fm/Hz{sup 1/2}. A fast approach and engagement of the probe to the substrate surface have been achieved by integrating a small stepper actuator and direct monitoring of the cantilever response to the approaching surface. The PU has the same width as the MSPM, 45 mm and can position the MSPM to a pre-chosen position within an area of 275×30 mm{sup 2} to within 100 nm accuracy within a few seconds. During scanning, the MSPM is detached from the PU which is essential to eliminate mechanical vibration and drift from the relatively low-resonance frequency and low-stiffness structure of the PU. Although the specific implementation of the MSPM we describe here has been developed as an atomic force microscope, the general architecture is applicable to any form of SPM. This high speed MSPM is now being used in a parallel SPM architecture for inspection and metrology of large samples such as semiconductor wafers and masks.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
High Performance Programming Using Explicit Shared Memory Model on Cray T3D1
The Cray T3D system is the first-phase system in Cray Research, Inc.'s (CRI) three-phase massively parallel processing (MPP) program. This system features a heterogeneous architecture that closely couples DEC's Alpha microprocessors and CRI's parallel-vector technology, i.e., the Cray Y-MP and Cray C90. An overview of the Cray T3D hardware and available programming models is presented. Under Cray Research adaptive Fortran (CRAFT) model four programming methods (data parallel, work sharing, message-passing using PVM, and explicit shared memory model) are available to the users. However, at this time data parallel and work sharing programming models are not available to the user community. The differences between standard PVM and CRI's PVM are highlighted with performance measurements such as latencies and communication bandwidths. We have found that the performance of neither standard PVM nor CRI s PVM exploits the hardware capabilities of the T3D. The reasons for the bad performance of PVM as a native message-passing library are presented. This is illustrated by the performance of NAS Parallel Benchmarks (NPB) programmed in explicit shared memory model on Cray T3D. In general, the performance of standard PVM is about 4 to 5 times less than obtained by using explicit shared memory model. This degradation in performance is also seen on CM-5 where the performance of applications using native message-passing library CMMD on CM-5 is also about 4 to 5 times less than using data parallel methods. The issues involved (such as barriers, synchronization, invalidating data cache, aligning data cache etc.) while programming in explicit shared memory model are discussed. Comparative performance of NPB using explicit shared memory programming model on the Cray T3D and other highly parallel systems such as the TMC CM-5, Intel Paragon, Cray C90, IBM-SP1, etc. is presented.
Simon, Horst D.↗
A Parallel Kinetic Model for Surface and Bulk Charge Storage in ε -MnO 2 Pseudocapacitors
Pseudocapacitive materials such as manganese dioxide (MnO 2 ) are attractive for energy storage applications due to their ability to combine the fast kinetics of capacitors with the higher energy density of battery-type systems. However, the electrochemical behavior of MnO 2 remains difficult to interpret mechanistically, in part because existing models often fail to distinguish between surface-based redox processes and bulk intercalation mechanisms. In this work, we develop a physics-based model that represents MnO 2 pseudocapacitance as a linear combination of two independent, parallel electrochemical processes: (i) the surface or near-surface redox storage and (ii) lithium ion intercalation into the bulk material. These two processes are treated with distinct kinetic and thermodynamic parameters and are assumed to proceed independently. The total measured current is assumed to be the sum of these two partial currents. We validate the model using rate-dependent cyclic voltammetry experiments, demonstrating that it captures key trends and provides physically interpretable parameters reflecting the relative contributions of surface and bulk processes. By enabling a clear separation between these mechanisms, the model offers a useful framework for analyzing pseudocapacitive materials and can guide the rational design of high-performance energy storage electrodes.
Energy - Storage↗
Scalable Multilevel Uncertainty Quantification Concepts for Extreme-Scale Multiscale Problems
Our work in this project is aimed at making fundamental advances in multilevel and multiscale methods for problems with uncertainties related to flows in porous media. The main thrust of this research is to develop a systematic multiscale, multilevel parallel approaches for problems with uncertainties and use them in the uncertainty quantification. A key emphasis is on problems without an apparent scale separation in space, time, and uncertainty spaces. Multiscale solution methods are currently under active investigation. However, the develop- ment of multiscale methods for problems with uncertainties where the scales and uncertainties are tightly coupled is a research area that is less explored. During this project, we have made some significant contributions to the developments of multiscale methods, the uncertainty quantification for multiscale methods, multiscale model learning, uncertainty quantification in inverse problems, and applications.
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