Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

The American Society for Testing and Materials (ASTM) is an independent organization devoted to the development of standards.

American Society for Testing and Materials

Preface 1. Decision-Theoretic Foundations 1.1 Game Theory, Rationality, and Intelligence 1.2 Basic Concepts of Decision Theory 1.3 Axioms 1.4 The Expected-Utility Maximization Theorem 1.5 Equivalent Representations 1.6 Bayesian Conditional-Probability Systems 1.7 Limitations of the Bayesian Model 1.8 Domination 1.9 Proofs of the Domination Theorems Exercises 2. Basic Models 2.1 Games in Extensive Form 2.2 Strategic Form and the Normal Representation 2.3 Equivalence of Strategic-Form Games 2.4 Reduced Normal Representations 2.5 Elimination of Dominated Strategies 2.6 Multiagent Representations 2.7 Common Knowledge 2.8 Bayesian Games 2.9 Modeling Games with Incomplete Information Exercises 3. Equilibria of Strategic-Form Games 3.1 Domination and Ratonalizability 3.2 Nash Equilibrium 3.3 Computing Nash Equilibria 3.4 Significance of Nash Equilibria 3.5 The Focal-Point Effect 3.6 The Decision-Analytic Approach to Games 3.7 Evolution. Resistance. and Risk Dominance 3.8 Two-Person Zero-Sum Games 3.9 Bayesian Equilibria 3.10 Purification of Randomized Strategies in Equilibria 3.11 Auctions 3.12 Proof of Existence of Equilibrium 3.13 Infinite Strategy Sets Exercises 4. Sequential Equilibria of Extensive-Form Games 4.1 Mixed Strategies and Behavioral Strategies 4.2 Equilibria in Behavioral Strategies 4.3 Sequential Rationality at Information States with Positive Probability 4.4 Consistent Beliefs and Sequential Rationality at All Information States 4.5 Computing Sequential Equilibria 4.6 Subgame-Perfect Equilibria 4.7 Games with Perfect Information 4.8 Adding Chance Events with Small Probability 4.9 Forward Induction 4.10 Voting and Binary Agendas 4.11 Technical Proofs Exercises 5. Refinements of Equilibrium in Strategic Form 5.1 Introduction 5.2 Perfect Equilibria 5.3 Existence of Perfect and Sequential Equilibria 5.4 Proper Equilibria 5.5 Persistent Equilibria 5.6 Stable Sets 01 Equilibria 5.7 Generic Properties 5.8 Conclusions Exercises 6. Games with Communication 6.1 Contracts and Correlated Strategies 6.2 Correlated Equilibria 6.3 Bayesian Games with Communication 6.4 Bayesian Collective-Choice Problems and Bayesian Bargaining Problems 6.5 Trading Problems with Linear Utility 6.6 General Participation Constraints for Bayesian Games with Contracts 6.7 Sender-Receiver Games 6.8 Acceptable and Predominant Correlated Equilibria 6.9 Communication in Extensive-Form and Multistage Games Exercises Bibliographic Note 7. Repeated Games 7.1 The Repeated Prisoners Dilemma 7.2 A General Model of Repeated Garnet 7.3 Stationary Equilibria of Repeated Games with Complete State Information and Discounting 7.4 Repeated Games with Standard Information: Examples 7.5 General Feasibility Theorems for Standard Repeated Games 7.6 Finitely Repeated Games and the Role of Initial Doubt 7.7 Imperfect Observability of Moves 7.8 Repeated Wines in Large Decentralized Groups 7.9 Repeated Games with Incomplete Information 7.10 Continuous Time 7.11 Evolutionary Simulation of Repeated Games Exercises 8. Bargaining and Cooperation in Two-Person Games 8.1 Noncooperative Foundations of Cooperative Game Theory 8.2 Two-Person Bargaining Problems and the Nash Bargaining Solution 8.3 Interpersonal Comparisons of Weighted Utility 8.4 Transferable Utility 8.5 Rational Threats 8.6 Other Bargaining Solutions 8.7 An Alternating-Offer Bargaining Game 8.8 An Alternating-Offer Game with Incomplete Information 8.9 A Discrete Alternating-Offer Game 8.10 Renegotiation Exercises 9. Coalitions in Cooperative Games 9.1 Introduction to Coalitional Analysis 9.2 Characteristic Functions with Transferable Utility 9.3 The Core 9.4 The Shapkey Value 9.5 Values with Cooperation Structures 9.6 Other Solution Concepts 9.7 Colational Games with Nontransferable Utility 9.8 Cores without Transferable Utility 9.9 Values without Transferable Utility Exercises Bibliographic Note 10. Cooperation under Uncertainty 10.1 Introduction 10.2 Concepts of Efficiency 10.3 An Example 10.4 Ex Post Inefficiency and Subsequent Oilers 10.5 Computing Incentive-Efficient Mechanisms 10.6 Inscrutability and Durability 10.7 Mechanism Selection by an Informed Principal 10.8 Neutral Bargaining Solutions 10.9 Dynamic Matching Processes with Incomplete Information Exercises Bibliography Index

博弈论 : 矛盾冲突分析 = Game theory : analysis of conflict

Perspectives on Titanium Science and Technology

Microstructure-sensitive computational modeling of fatigue crack formation

In-plane mechanical properties of periodic honeycomb structures with seven different cell types are investigated in this paper. Emphasis is placed an honeycambs with relative density between 0.1 and 0.3, such that initial yield is associated with short column compression or bending, occurring prior to elastic buckling. Effective elastic stiffness and initial yield strength of these metal honeycombs under in-plane compression, shear, and diagonal compression (for cell structures that manifest in-plane anisotropy) are reported as functions of relative density. Comparison among different hancycomb structures demonstrates that the diamond cells, hexagonal periodic supercells composed of six equilateral triangles and the Kagome cells have superior in-plane mechanical properties among the set considered.

In-Plane Stiffness and Yield Strength of Periodic Metal Honeycombs

https://www.cavs.msstate.edu/publications/docs/2003/01/805Microstructure.pdf

Microstructure-based fatigue modeling of cast A356-T6 alloy

Designing materials for targeted performance requirements as required in Integrated Computational Materials Engineering (ICME) demands a combined strategy of bottom-up and top-down modeling and simulation which treats various levels of hierarchical material structure as a mathematical representation, with infusion of systems engineering and informatics to deal with differing model degrees of freedom and uncertainty. Moreover, with time, the classical materials selection approach is becoming generalized to address concurrent design of microstructure or mesostructure to satisfy product-level performance requirements. Computational materials science and multiscale mechanics models play key roles in evaluating performance metrics necessary to support materials design. The interplay of systems-based design of materials with multiscale modeling methodologies is at the core of materials design. In high performance alloys and composite materials, maximum performance is often achieved within a relatively narrow window of process path and resulting microstructures. Much of the attention to ICME in the materials community has focused on the role of generating and representing data, including methods for characterization and digital representation of microstructure, as well as databases and model integration. On the other hand, the computational mechanics of materials and multidisciplinary design optimization communities are grappling with many fundamental issues related to stochasticity of processes and uncertainty of data, models, and multiscale modeling chains in decision-based design. This paper explores computational and information aspects of design of materials with hierarchical microstructures and identifies key underdeveloped elements essential to supporting ICME. One of the messages of this overview paper is that ICME is not simply an assemblage of existing tools, for such tools do not have natural interfaces to material structure nor are they framed in a way that quantifies sources of uncertainty and manages uncertainty in representing physical phenomena to support decision-based design.

David L. McDowell

Papers

Microstructure-sensitive computational modeling of fatigue crack formation

In-Plane Stiffness and Yield Strength of Periodic Metal Honeycombs

Microstructure-based fatigue modeling of cast A356-T6 alloy

Key computational modeling issues in Integrated Computational Materials Engineering

A dislocation-based constitutive model for viscoplastic deformation of fcc metals at very high strain rates