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CSRI Summer Proceedings 2020

The Computer Science Research Institute (CSRI) brings university faculty and students to Sandia for focused collaborative research on Department of Energy (DOE) computer and computational science problems. The institute provides an opportunity for university researchers to learn about problems in computer and computational science at DOE laboratories. Participants conduct leading-edge research, interact with scientists and engineers at the laboratories, and help transfer results of their research to programs at the labs. Some specific CSRI research interest areas are: scalable solvers, optimization, adaptivity and mesh refinement, graph-based, discrete, and combinatorial algorithms, uncertainty estimation, mesh generation, dynamic load-balancing, virus and other malicious-code defense, visualization, scalable cluster computers, data-intensive computing, environments for scalable computing, parallel input/output, advanced architectures, and theoretical computer science. The CSRI Summer Program is organized by CSRI and typically includes the organization of a weekly seminar series and the publication of a summer proceedings. In 2020, the CSRI summer program was executed completely virtually; all student interns worked from home, due to the COVID-19 pandemic.

97 MATHEMATICS AND COMPUTING↗

Computer Language For Optimization Of Design

SOL is computer language geared to solution of design problems. Includes mathematical modeling and logical capabilities of computer language like FORTRAN; also includes additional power of nonlinear mathematical programming methods at language level. SOL compiler takes SOL-language statements and generates equivalent FORTRAN code and system calls. Provides syntactic and semantic checking for recovery from errors and provides detailed reports containing cross-references to show where each variable used. Implemented on VAX/VMS computer systems. Requires VAX FORTRAN compiler to produce executable program.

Scotti, Stephen J.↗

ANISAP: A three-dimensional finite element program for laminated composites subjected to mechanical loading

ANISAP is a 3-D finite element FORTRAN 77 computer code for linear elastic, small strain, analysis of laminated composites with arbitrary geometry including free edges and holes. Individual layers may be isotropic or transversely isotropic in material principal coordinates; individual layers may be rotated off-axis about a global z-axis. The laminate may be a hybrid. Three different isoparametric elements, variable order of gaussian integration, calculation of stresses at element boundaries, and loading by either nodal displacement of forces are included in the program capability. Post processing capability includes failure analysis using the tensor polynominal failure criterion.

Burns, S. W.↗

Performance Trend of Different Algorithms for Structural Design Optimization

Nonlinear programming algorithms play an important role in structural design optimization. Fortunately, several algorithms with computer codes are available. At NASA Lewis Research Center, a project was initiated to assess performance of different optimizers through the development of a computer code CometBoards. This paper summarizes the conclusions of that research. CometBoards was employed to solve sets of small, medium and large structural problems, using different optimizers on a Cray-YMP8E/8128 computer. The reliability and efficiency of the optimizers were determined from the performance of these problems. For small problems, the performance of most of the optimizers could be considered adequate. For large problems however, three optimizers (two sequential quadratic programming routines, DNCONG of IMSL and SQP of IDESIGN, along with the sequential unconstrained minimizations technique SUMT) outperformed others. At optimum, most optimizers captured an identical number of active displacement and frequency constraints but the number of active stress constraints differed among the optimizers. This discrepancy can be attributed to singularity conditions in the optimization and the alleviation of this discrepancy can improve the efficiency of optimizers.

Patnaik, Surya N.↗

Verification of EPA's " Preliminary remediation goals for radionuclides" (PRG) electronic calculator

The U.S. Environmental Protection Agency (EPA) requested an external, independent verification study of their “Preliminary Remediation Goals for Radionuclides” (PRG) electronic calculator. The calculator provides information on establishing PRGs for radionuclides at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) sites with radioactive contamination (Verification Study Charge, Background). These risk-based PRGs set concentration limits using carcinogenic toxicity values under specific exposure conditions (PRG User’s Guide, Section 1). The purpose of this verification study is to ascertain that the computer codes has no inherit numerical problems with obtaining solutions as well as to ensure that the equations are programmed correctly.

97 MATHEMATICS AND COMPUTING↗

Comparative Evaluation of Different Optimization Algorithms for Structural Design Applications

Non-linear programming algorithms play an important role in structural design optimization. Fortunately, several algorithms with computer codes are available. At NASA Lewis Research Centre, a project was initiated to assess the performance of eight different optimizers through the development of a computer code CometBoards. This paper summarizes the conclusions of that research. CometBoards was employed to solve sets of small, medium and large structural problems, using the eight different optimizers on a Cray-YMP8E/8128 computer. The reliability and efficiency of the optimizers were determined from the performance of these problems. For small problems, the performance of most of the optimizers could be considered adequate. For large problems, however, three optimizers (two sequential quadratic programming routines, DNCONG of IMSL and SQP of IDESIGN, along with Sequential Unconstrained Minimizations Technique SUMT) outperformed others. At optimum, most optimizers captured an identical number of active displacement and frequency constraints but the number of active stress constraints differed among the optimizers. This discrepancy can be attributed to singularity conditions in the optimization and the alleviation of this discrepancy can improve the efficiency of optimizers.

Patnaik, Surya N.↗

Final Project Report "Advanced Concept Exploration For Fast Ignition Science Program"

The Fast Ignition (FI) Concept for Inertial Confinement Fusion has the potential to provide a significant advance in the technical attractiveness of Inertial Fusion Energy (IFE) reactors. FI differs from conventional “central hot spot” (CHS) target ignition by decoupling compression from heating: using the laser (or heavy ion beam or Z pinch) drive pulse (10’s of ns) to create a dense fuel and a second, much shorter (~10 ps) high intensity pulse to ignite a small region of it. There are two major physics issues concerning this concept; controlling the laser-induced generation of large electron currents and their propagation through high density plasmas. This project has addressed these two significant scientific issues in Relativistic High Energy Density (RHED) physics. Learning to control relativistic laser matter interaction (and the limits and potential thereof) will enable a wide range of applications. While these physics issues are of specific interest to inertial fusion energy science, they are also important for a wide range of other HED phenomena, including high energy ion beam generation, isochoric heating of materials, and the development of high brightness x-ray sources. Generating, controlling, and understanding the extreme conditions needed to advance this science has proved to be challenging: Our studies have pushed the boundaries of physics understanding and are at the very limits of experimental, diagnostic, and simulation capabilities in high energy density laboratory physics (HEDLP). Our research strategy has been based on pursuing the fundamental physics underlying the Fast Ignition (FI) concept. We have performed comprehensive study of electron generation and transport in fast-ignition targets with experiments, theory, and numerical modeling. A major issue is that the electrons produced in these experiments cannot be measured directly—only effects due to their transport. We focused mainly on x-ray continuum photons from bremsstrahlung and x-ray line radiation from K-shell fluorescence. Integrated experiments, which combine target compression with short-pulse laser heating, yield additional information on target heating efficiency. This indirect way of studying the underlying behavior of the electrons must be validated with computational modeling to understand the physics and improve the design. This program execution required a large, well-organized team and it was managed by a joint Collaboration between General Atomics (GA), Lawrence Livermore National Laboratory (LLNL), and the Laboratory for Laser Energetics (LLE). The Collaboration was formed 8 years ago to understand the physics issues of the Fast Ignition concept, building on the strengths of each partner. GA fulfills its responsibilities jointly with the University of California, San Diego (UCSD), The Ohio State University (OSU) and the University of Nevada at Reno (UNR). Since RHED physics is pursued vigorously in many countries, international researchers have been an important part of our efforts to make progress. The division of responsibility was as follows: (1) LLE had primary leadership for channeling studies and the integrated energy transfer, (2) LLNL led the development of measurement methods, analysis, and deployment of diagnostics, and (3) GA together with UCSD, OSU and UNR studied the detailed energy-transfer physics. The experimental program was carried out using the Titan laser at the Jupiter Laser Facility at LLNL, the OMEGA and OMEGA EP lasers at LLE and the Texas Petawatt laser (TPW) at UT Austin. Modeling has been pursued on large computing facilities at LLNL, OSU, and UCSD using codes developed (by us and others) within the HEDLP program, commercial codes, and by leveraging existing supercomputer codes developed by the NNSA ICF program. This Consortium brought together all the components—resources, facilities, and personnel—necessary to accomplish its aggressive goals. The ACE Program has been strongly collaborative, taking advantage of the expertise of the participating institutions to provide a research effort that is far greater than the sum of its parts. The results of this work have firmly strengthened the scientific foundation from which the viability of FI and other applications can be evaluated. Program execution has also led to improved diagnostics for probing dense, hot plasmas, detailed understanding of high-current, relativistic electron energy generation and transport across boundaries and into dense plasmas, and greatly enhanced predictive modeling capabilities. One important aspect of this program was the involvement and training of young scientists including postdoctoral fellows and graduate students. During the entire 8 years of FI and ACE project period since 2005, more than fifteen graduate students completed their doctoral dissertations including three from OSU and two from UCSD in last three years. This project generated an impressive forty articles in high quality journals including nine (including two under review) in Physical Review Letters during the last funding period since 2011.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Measurement and analysis of GPU-accelerated applications with HPCToolkit

To address the challenge of performance analysis on the US DOE’s forthcoming exascale supercomputers, Rice University has been extending its HPCToolkit performance tools to support measurement and analysis of GPU-accelerated applications. To help developers understand the performance of accelerated applications as a whole, HPCToolkit’s measurement and analysis tools attribute metrics to calling contexts that span both CPUs and GPUs. To measure GPU-accelerated applications efficiently, HPCToolkit employs a novel wait-free data structure to coordinate monitoring and attribution of GPU performance. To help developers understand the performance of complex GPU code generated from high-level programming models, HPCToolkit constructs sophisticated approximations of call path profiles for GPU computations. To support fine-grained analysis and tuning, HPCToolkit uses PC sampling and instrumentation to measure and attribute GPU performance metrics to source lines, loops, and inlined code. To supplement fine-grained measurements, HPCToolkit can measure GPU kernel executions using hardware performance counters. To provide a view of how an execution evolves over time, HPCToolkit can collect, analyze, and visualize call path traces within and across nodes. Finally, on NVIDIA GPUs, HPCToolkit can derive and attribute a collection of useful performance metrics based on measurements using GPU PC samples. Here, we illustrate HPCToolkit’s new capabilities for analyzing GPU-accelerated applications with several codes developed as part of the Exascale Computing Project.

97 MATHEMATICS AND COMPUTING↗

Computer Codes V and V Tests with a Large-Scale Sodium Thermal-Hydraulic Test Facility (STELLA)

The Korea Atomic Energy Research Institute (KAERI) is carrying out the design of a 'Prototype Generation IV Sodium-cooled Fast Reactor (PGSFR)' in cooperation with Argonne National Laboratory (ANL) in the US. In regard to computer codes V and V, a large-scale sodium thermal-hydraulic test program is currently being progressed in parallel with the PGSFR design, which is called STELLA (Sodium Test Loop for Safety Simulation and Assessment). The final objective of this program is to collect a separate and integral effect test database to validate the safety analysis codes and other thermal hydraulic design codes. In the first phase of the STELLA program, the sodium component test loop (hereafter called STELLA-1) was constructed at the KAERI site, and it has been used for performance tests of key sodium heat exchangers in PGSFR. Since this sodium test loop is basically for separate effects tests to verify the performance of key sodium components, the test database obtained from STELLA-1 has been used for the V and V of safety codes as well as heat exchanger design codes. The second phase of the program aiming at an integral effect test is called STELLA-2, which will be used for synthetic review of the key safety issues of PGSFR. The basic and detailed design phases of the STELLA-2 test facility are underway in accordance with the specific design requirements reflecting the whole design features of PGSFR. The facility installation is scheduled to be completed by 2018. Then the main experiments including the start-up tests will begin and the first integral effect test database will be constructed by the end of 2019. Based on the STELLA-2 platform, a simulation of the PGSFR transient will be made to evaluate the plant dynamic behaviors and demonstrate the decay heat removal performance. Multi-dimensional effects coming from a large sodium pool system will be identified as well. The test database obtained from the STELLA-2 experiment will be used for the validation of the safety analysis codes and other thermal hydraulics codes, and this project finally contributes to the specific design phase of PGSFR. This paper presents both the results of heat transfer tests for the key sodium heat exchangers using STELLA-1 and the first results of heat exchanger design codes V and V. The recent progress of the engineering design for the STELLA-2 test section is introduced and its specific design parameters are also presented in this paper with detailed evaluation results of their scaling distortions. A large-scale sodium thermal-hydraulic test program (STELLA) was introduced with the specific activities for separate and integral effects tests. The test database obtained from STELLA-1 was successfully used to validate both the heat exchanger design and safety analysis codes. Specific design features of the integral effects test facility (STELLA- 2) with a scaling ratio of 1/5 in length and 1/125 in volume were also presented. Validation of the STELLA-2 facility design is underway using system codes and CFD tools. Dedicated water-mockup experiments to verify the scaling design of key subsystems are currently being conducted as well. (authors)

42 ENGINEERING↗

The use of automatic programming techniques for fault tolerant computing systems

It is conjectured that the production of software for ultra-reliable computing systems such as required by Space Station, aircraft, nuclear power plants and the like will require a high degree of automation as well as fault tolerance. In this paper, the relationship between automatic programming techniques and fault tolerant computing systems is explored. Initial efforts in the automatic synthesis of code from assertions to be used for error detection as well as the automatic generation of assertions and test cases from abstract data type specifications is outlined. Speculation on the ability to generate truly diverse designs capable of recovery from errors by exploring alternate paths in the program synthesis tree is discussed. Some initial thoughts on the use of knowledge based systems for the global detection of abnormal behavior using expectations and the goal-directed reconfiguration of resources to meet critical mission objectives are given. One of the sources of information for these systems would be the knowledge captured during the automatic programming process.

Wild, C.↗

GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular Systems

GronOR is a program package for non-orthogonal configuration interaction calculations for an electronic wave function built in terms of anti-symmetrized products of multi-configuration molecular fragment wave functions. The two-electron integrals that have to be processed may be expressed in terms of atomic orbitals or in terms of an orbital basis determined from the molecular orbitals of the fragments. The code has been specifically designed for execution on distributed memory massively parallel and Graphics Processing Unit (GPU)-accelerated computer architectures, using an MPI+OpenACC/OpenMP programming approach. The task-based execution model used in the implementation allows for linear scaling with the number of nodes on the largest pre-exascale architectures available, provides hardware fault resiliency, and enables effective execution on systems with distinct central processing unit-only and GPU-accelerated partitions. The code interfaces with existing multi-configuration electronic structure codes that provide optimized molecular fragment orbitals, configuration interaction coefficients, and the required integrals. Algorithm and implementation details, parallel and accelerated performance benchmarks, and an analysis of the sensitivity of the accuracy of results and computational performance to thresholds used in the calculations are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Automating FEA programming

In this paper we briefly describe a combined symbolic and numeric approach for solving mathematical models on parallel computers. An experimental software system, PIER, is being developed in Common Lisp to synthesize computationally intensive and domain formulation dependent phases of finite element analysis (FEA) solution methods. Quantities for domain formulation like shape functions, element stiffness matrices, etc., are automatically derived using symbolic mathematical computations. The problem specific information and derived formulae are then used to generate (parallel) numerical code for FEA solution steps. A constructive approach to specify a numerical program design is taken. The code generator compiles application oriented input specifications into (parallel) FORTRAN77 routines with the help of built-in knowledge of the particular problem, numerical solution methods and the target computer.

Sharma, Naveen↗

Computational Model of the Chilldown and Propellant Loading of the Space Shuttle External Tank

This paper describes a computational model of the chilldown and propellant loading of the Space Shuttle External Tank liquid oxygen and hydrogen tanks at Launch Complex 39B at Kennedy Space Center. The purpose of the computational model is to predict the time required to chilldown the entire assembly consisting of the ground system transfer line and propellant tanks in order to compare with observed loading times, to evaluate the feasibility of similar models developed for the Ares I Upper Stage. The model also predicts the history of inflow and outflow from the tank, pressure and temperature inside the tank, and heat leak through the walls. The Generalized Fluid System Simulation Program (GFSSP), a general purpose network flow analysis code, has been used to develop this computational model. The paper describes the simulation of the loading process for both tanks and compares the resulting predictions to measurements

LeClair, Andre C.↗

Developing MiniApps on Modern Platforms Using Multiple Programming Models, In: 2015 IEEE International Conference on Cluster Computing

We have developed a set of reduced, proxy applications ("MiniApps") based on large-scale application codes supported at the Oak Ridge Leadership Computing Facility (OLCF). The MiniApps are designed to encapsulate the details of the most important (i.e. the most time-consuming and/or unique) facets of the applications that run in production mode on the OLCF. In each case, we have produced or plan to produce individual versions of the MiniApps using different specific programming models (e.g., OpenACC, CUDA, OpenMP). We describe some of our initial observations regarding these different implementations along with estimates of how closely the MiniApps track the actual performance characteristics (in particular, the overall scalability) of the large-scale applications from which they are derived.

Computer Science↗

CometBoards Users Manual Release 1.0

Several nonlinear mathematical programming algorithms for structural design applications are available at present. These include the sequence of unconstrained minimizations technique, the method of feasible directions, and the sequential quadratic programming technique. The optimality criteria technique and the fully utilized design concept are two other structural design methods. A project was undertaken to bring all these design methods under a common computer environment so that a designer can select any one of these tools that may be suitable for his/her application. To facilitate selection of a design algorithm, to validate and check out the computer code, and to ascertain the relative merits of the design tools, modest finite element structural analysis programs based on the concept of stiffness and integrated force methods have been coupled to each design method. The code that contains both these design and analysis tools, by reading input information from analysis and design data files, can cast the design of a structure as a minimum-weight optimization problem. The code can then solve it with a user-specified optimization technique and a user-specified analysis method. This design code is called CometBoards, which is an acronym for Comparative Evaluation Test Bed of Optimization and Analysis Routines for the Design of Structures. This manual describes for the user a step-by-step procedure for setting up the input data files and executing CometBoards to solve a structural design problem. The manual includes the organization of CometBoards; instructions for preparing input data files; the procedure for submitting a problem; illustrative examples; and several demonstration problems. A set of 29 structural design problems have been solved by using all the optimization methods available in CometBoards. A summary of the optimum results obtained for these problems is appended to this users manual. CometBoards, at present, is available for Posix-based Cray and Convex computers, Iris and Sun workstations, and the VM/CMS system.

Guptill, James D.↗

Optimal design of structures with multiple design variables per group and multiple loading conditions on the personal computer

A finite element based programming system for minimum weight design of a truss-type structure subjected to displacement, stress, and lower and upper bounds on design variables is presented. The programming system consists of a number of independent processors, each performing a specific task. These processors, however, are interfaced through a well-organized data base, thus making the tasks of modifying, updating, or expanding the programming system much easier in a friendly environment provided by many inexpensive personal computers. The proposed software can be viewed as an important step in achieving a 'dummy' finite element for optimization. The programming system has been implemented on both large and small computers (such as VAX, CYBER, IBM-PC, and APPLE) although the focus is on the latter. Examples are presented to demonstrate the capabilities of the code. The present programming system can be used stand-alone or as part of the multilevel decomposition procedure to obtain optimum design for very large scale structural systems. Furthermore, other related research areas such as developing optimization algorithms (or in the larger level: a structural synthesis program) for future trends in using parallel computers may also benefit from this study.

Nguyen, D. T.↗

Program Analyzes Errors In STAGS

EAC computer program designed for analysis of errors in results of STAGS computer program (COSMIC Program HQN-10967). Requires input data for geometry of plate, properties of material, and set of boundary conditions. These input data come from STAGS code. (The specific link between input and output data from STAGS and input data for EAC is POSTP, postprocessor program in STAGS processors.) EAC computes continuous solution from discrete results of STAGS in order to estimate error of results of STAGS. Written in FORTRAN 77.

Thurston, Gaylen A.↗

Assessment of ion kinetic effects in shock-driven inertial confinement fusion implosions using fusion burn imaging

The significance and nature of ion kinetic effects in D{sup 3}He-filled, shock-driven inertial confinement fusion implosions are assessed through measurements of fusion burn profiles. Over this series of experiments, the ratio of ion-ion mean free path to minimum shell radius (the Knudsen number, N{sub K}) was varied from 0.3 to 9 in order to probe hydrodynamic-like to strongly kinetic plasma conditions; as the Knudsen number increased, hydrodynamic models increasingly failed to match measured yields, while an empirically-tuned, first-step model of ion kinetic effects better captured the observed yield trends [Rosenberg et al., Phys. Rev. Lett. 112, 185001 (2014)]. Here, spatially resolved measurements of the fusion burn are used to examine kinetic ion transport effects in greater detail, adding an additional dimension of understanding that goes beyond zero-dimensional integrated quantities to one-dimensional profiles. In agreement with the previous findings, a comparison of measured and simulated burn profiles shows that models including ion transport effects are able to better match the experimental results. In implosions characterized by large Knudsen numbers (N{sub K} ∼ 3), the fusion burn profiles predicted by hydrodynamics simulations that exclude ion mean free path effects are peaked far from the origin, in stark disagreement with the experimentally observed profiles, which are centrally peaked. In contrast, a hydrodynamics simulation that includes a model of ion diffusion is able to qualitatively match the measured profile shapes. Therefore, ion diffusion or diffusion-like processes are identified as a plausible explanation of the observed trends, though further refinement of the models is needed for a more complete and quantitative understanding of ion kinetic effects.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗