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Verification, Validation, and Predictive Capability in Computational Engineering and Physics

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Verification, Validation, and Predictive Capability in Computational Engineering and Physics SAND REPORT SAND2003-3769 Unlimited Release Printed February 2003 Verification, Validation, and Predictive Capability in Computational Engineering and Physics William L. Oberkampf, Timothy G. Trucano, and Charles Hirsch Prepared by Sandia National Laboratories Albuquerque, New Mexico 87185 and Livermore, California 94550 Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy’s National Nuclear Security Administration under Contract DE-AC04-94-AL85000. Approved for public release; further dissemination unlimited. Issued by Sandia National Laboratories, operated for the United States Department of Energy by Sandia Corporation. NOTICE: This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government, nor any agency thereof, nor any of their employees, nor any of their contractors, subcontractors, or their employees, make any warranty, express or implied, or assume any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represent that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government, any agency thereof, or any of their contractors or subcontractors. The views and opinions expressed herein do not necessarily state or reflect those of the United States Government, any agency thereof, or any of their contractors. Printed in the United States of America. This report has been reproduced directly from the best available copy. Available to DOE and DOE contractors from U.S. Department of Energy Office of Scientific and Technical Information P.O. Box 62 Oak Ridge, TN 37831 Telephone: (865)576-8401 Facsimile: (865)576-5728 E-Mail: [email protected] Online ordering: http://www.doe.gov/bridge Available to the public from U.S. Department of Commerce National Technical Information Service 5285 Port Royal Rd Springfield, VA 22161 Telephone: (800)553-6847 Facsimile: (703)605-6900 E-Mail: [email protected] Online order: http://www.ntis.gov/help/ordermethods.asp?loc=7-4-0#online 2 SAND2003 - 3769 Unlimited Release Printed February 2003 Verification, Validation, and Predictive Capability in Computational Engineering and Physics William L. Oberkampf Validation and Uncertainty Estimation Department [email protected] Timothy G. Trucano Optimization and Uncertainty Estimation Department [email protected] Sandia National Laboratories P. O. Box 5800 Albuquerque, New Mexico 87185 Charles Hirsch Department of Fluid Mechanics [email protected] Vrije Universiteit Brussel Brussels, Belgium Abstract Developers of computer codes, analysts who use the codes, and decision makers who rely on the results of the analyses face a critical question: How should confidence in modeling and simulation be critically assessed? Verification and validation (V&V) of computational simulations are the primary methods for building and quantifying this confidence. Briefly, verification is the assessment of the accuracy of the solution to a computational model. Validation is the assessment of the accuracy of a computational simulation by comparison with experimental data. In verification, the relationship of the simulation to the real world is not an issue. In validation, the relationship between computation and the real world, i.e., experimental data, is the issue. - 3 - This paper presents our viewpoint of the state of the art in V&V in computational physics. (In this paper we refer to all fields of computational engineering and physics, e.g., computational fluid dynamics, computational solid mechanics, structural dynamics, shock wave physics, computational chemistry, etc., as computational physics.) We do not provide a comprehensive review of the multitudinous contributions to V&V, although we do reference a large number of previous works from many fields. We have attempted to bring together many different perspectives on V&V, highlight those perspectives that are effective from a practical engineering viewpoint, suggest future research topics, and discuss key implementation issues that are necessary to improve the effectiveness of V&V. We describe our view of the framework in which predictive capability relies on V&V, as well as other factors that affect predictive capability. Our opinions about the research needs and management issues in V&V are very practical: What methods and techniques need to be developed and what changes in the views of management need to occur to increase the usefulness, reliability, and impact of computational physics for decision making about engineering systems? We review the state of the art in V&V over a wide range of topics, for example, prioritization of V&V activities using the Phenomena Identification and Ranking Table (PIRT), code verification, software quality assurance (SQA), numerical error estimation, hierarchical experiments for validation, characteristics of validation experiments, the need to perform nondeterministic computational simulations in comparisons with experimental data, and validation metrics. We then provide an extensive discussion of V&V research and implementation issues that we believe must be addressed for V&V to be more effective in improving confidence in computational predictive capability. Some of the research topics addressed are development of improved procedures for the use of the PIRT for prioritizing V&V activities, the method of manufactured solutions for code verification, development and use of hierarchical validation diagrams, and the construction and use of validation metrics incorporating statistical measures. Some of the implementation topics addressed are the needed management initiatives to better align and team computationalists and experimentalists in conducting validation activities, the perspective of commercial software companies, the key role of analysts and decision makers as code customers, obstacles to the improved effectiveness of V&V, effects of cost and schedule constraints on practical applications in industrial settings, and the role of engineering standards committees in documenting best practices for V&V. - 4 - Acknowledgements The authors sincerely thank Dean Dobranich, Robert Paulsen, and Marty Pilch of Sandia National Laboratories and Patrick Roache, private consultant, for reviewing the manuscript and providing many helpful suggestions for improvement of the manuscript. The first author thanks Robert Thomas of Sandia National Labs. for his generous support to complete this work. We also thank Rhonda Reinert of Technically Write, Inc. for providing extensive editorial assistance during the writing of the manuscript. - 5 - Contents 1. Introduction................................................................................................. 9 1.1 Background............................................................................................9 1.2 Basic Terminology and Methodology.............................................................10 1.3 Outline of the Paper.................................................................................15 2. Primary Processes........................................................................................ 17 2.1 Framework for Predictive Capability............................................................. 17 2.2 Modeling and Simulation Requirements..........................................................21 2.3 Verification Activities...............................................................................25 2.3.1 Fundamentals of verification................................................................25 2.3.2 Numerical algorithm verification...........................................................29 2.3.3 Software quality assurance..................................................................31 2.3.4 Numerical error estimation..................................................................34 2.4 Validation Activities.................................................................................36 2.4.1 Fundamentals of validation................................................................. 36 2.4.2 Construction of validation experiment hierarchy......................................... 38 2.4.3 Characteristics of validation experiments..................................................41 2.4.4 Uncertainty quantification in computations............................................... 44 2.4.5 Validation metrics............................................................................46 3. Major Research Issues....................................................................................50 3.1 Prioritization of Assessment Activities............................................................50 3.2 Verification Activities...............................................................................52 3.3 Validation and Prediction Activities...............................................................53 4. Major Implementation Issues............................................................................56 4.1 Management Issues................................................................................. 57 4.2 Practical applications in industrial settings......................................................
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