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

Machine Learning is the study of methods for programming computers to learn. Computers are applied to a wide range of tasks, and for most of these it is relatively easy for programmers to design and implement the necessary software. However, there are many tasks for which this is difficult or impossible. These can be divided into four general categories. First, there are problems for which there exist no human experts. For example, in modern automated manufacturing facilities, there is a need to predict machine failures before they occur by analyzing sensor readings. Because the machines are new, there are no human experts who can be interviewed by a programmer to provide the knowledge necessary to build a computer system. A machine learning system can study recorded data and subsequent machine failures and learn prediction rules. Second, there are problems where human experts exist, but where they are unable to explain their expertise. This is the case in many perceptual tasks, such as speech recognition, hand-writing recognition, and natural language understanding. Virtually all humans exhibit expert-level abilities on these tasks, but none of them can describe the detailed steps that they follow as they perform them. Fortunately, humans can provide machines with examples of the inputs and correct outputs for these tasks, so machine learning algorithms can learn to map the inputs to the outputs. Third, there are problems where phenomena are changing rapidly. In finance, for example, people would like to predict the future behavior of the stock market, of consumer purchases, or of exchange rates. These behaviors change frequently, so that even if a programmer could construct a good predictive computer program, it would need to be rewritten frequently. A learning program can relieve the programmer of this burden by constantly modifying and tuning a set of learned prediction rules. Fourth, there are applications that need to be customized for each computer user separately. Consider, for example, a program to filter unwanted electronic mail messages. Different users will need different filters. It is unreasonable to expect each user to program his or her own rules, and it is infeasible to provide every user with a software engineer to keep the rules up-to-date. A machine learning system can learn which mail messages the user rejects and maintain the filtering rules automatically. Machine learning addresses many of the same research questions as the fields of statistics, data mining, and psychology, but with differences of emphasis. Statistics focuses on understanding the phenomena that have generated the data, often with the goal of testing different hypotheses about those phenomena. Data mining seeks to find patterns in the data that are understandable by people. Psychological studies of human learning aspire to understand the mechanisms underlying the various learning behaviors exhibited by people (concept learning, skill acquisition, strategy change, etc.).

Machine learning

Deposits of clastic carbonate-dominated (calciclastic) sedimentary slope systems in the rock record have been identified mostly as linearly-consistent carbonate apron deposits, even though most ancient clastic carbonate slope deposits fit the submarine fan systems better. Calciclastic submarine fans are consequently rarely described and are poorly understood. Subsequently, very little is known especially in mud-dominated calciclastic submarine fan systems. Presented in this study are a sedimentological core and petrographic characterisation of samples from eleven boreholes from the Lower Carboniferous of Bowland Basin (Northwest England) that reveals a >250 m thick calciturbidite complex deposited in a calciclastic submarine fan setting. Seven facies are recognised from core and thin section characterisation and are grouped into three carbonate turbidite sequences. They include: 1) Calciturbidites, comprising mostly of highto low-density, wavy-laminated bioclast-rich facies; 2) low-density densite mudstones which are characterised by planar laminated and unlaminated muddominated facies; and 3) Calcidebrites which are muddy or hyper-concentrated debrisflow deposits occurring as poorly-sorted, chaotic, mud-supported floatstones. These

Phd by thesis

We will review some of the major results in random graphs and some of the more challenging open problems. We will cover algorithmic and structural questions. We will touch on newer models, including those related to the WWW.

Random graphs

Planning algorithms are impacting technical disciplines and industries around the world, including robotics, computer-aided design, manufacturing, computer graphics, aerospace applications, drug design, and protein folding. This coherent and comprehensive book unifies material from several sources, including robotics, control theory, artificial intelligence, and algorithms. The treatment is centered on robot motion planning but integrates material on planning in discrete spaces. A major part of the book is devoted to planning under uncertainty, including decision theory, Markov decision processes, and information spaces, which are the “configuration spaces” of all sensor-based planning problems. The last part of the book delves into planning under differential constraints that arise when automating the motions of virtually any mechanical system. Developed from courses taught by the author, the book is intended for students, engineers, and researchers in robotics, artificial intelligence, and control theory as well as computer graphics, algorithms, and computational biology.

Planning Algorithms: Introductory Material

Our motion planning based approach treats the parts in the assembly as robots and operates in the composite configuration space of the parts' individual configuration spaces. Randomized techniques inspired by recent motion planning methods are used to sample configurations in this space. Since typical assemblies consist of many parts, the corresponding composite C-spaces have high dimensionality. Also, since many important configurations for the disassembly sequence will involve closely packed parts, the disassembly problem suffers from the so-called narrow passage problem. We bias the sampling by computing potential movement directions based on the geometric characteristics of configurations known to be reachable from the assembled configuration. We construct a disassembly tree which is rooted at the starting assembled configuration. Our experimental results with several non-trivial puzzle-like assemblies show the potential of this approach.

Disassembly sequencing using a motion planning approach

At extreme scale, irregularities in the structure of scale-free graphs such as social network graphs limit our ability to analyze these important and growing datasets. A key challenge is the presence of high-degree vertices (hubs), that leads to parallel workload and storage imbalances. The imbalances occur because existing partitioning techniques are not able to effectively partition high-degree vertices. We present techniques to distribute storage, computation, and communication of hubs for extreme scale graphs in distributed memory supercomputers. To balance the hub processing workload, we distribute hub data structures and related computation among a set of delegates. The delegates coordinate using highly optimized, yet portable, asynchronous broadcast and reduction operations. We demonstrate scalability of our new algorithmic technique using Breadth-First Search (BFS), Single Source Shortest Path (SSSP), K-Core Decomposition, and Page-Rank on synthetically generated scale-free graphs. Our results show excellent scalability on large scale-free graphs up to 131K cores of the IBM BG/P, and outperform the best known Graph500 performance on BG/P Intrepid by 15%

Faster parallel traversal of scale free graphs at extreme scale with vertex delegates

Protein motions, ranging from molecular flexibility to large-scale conformational change, play an essential role in many biochemical processes. Despite the explosion in our knowledge of structural and functional data, our understanding of protein movement is still very limited. In previous work, we developed and validated a motion planning based method for mapping protein folding pathways from unstructured conformations to the native state. In this paper, we propose a novel method based on rigidity theory to sample conformation space more effectively, and we describe extensions of our framework to automate the process and to map transitions between specified conformations. Our results show that these additions both improve the accuracy of our maps and enable us to study a broader range of motions for larger proteins. For example, we show that rigidity-based sampling results in maps that capture subtle folding differences between protein G and its mutants, NuG1 and NuG2, and we illustrate how our technique can be used to study large-scale conformational changes in calmodulin, a 148 residue signaling protein known to undergo conformational changes when binding to Ca(2+). Finally, we announce our web-based protein folding server which includes a publicly available archive of protein motions: (http://parasol.tamu.edu/foldingserver/).

Simulating protein motions with rigidity analysis.

Several motion planning methods using networks of randomly generated nodes in the free space have been shown to perform well in a number of cases, however their performance degrades when paths are required to pass through narrow passages in the free space. In previous work we proposed MAPRM, a method of sampling the configuration space in which randomly generated configurations, free or not, are retracted onto the medial axis of the free space without having to first compute the medial axis; this was shown to increase sampling in narrow passages. In this paper we give details of the MAPRM algorithm for the case of a rigid body moving in three dimensions, and show that the retraction may be carried out without explicitly computing the C-obstacles or the medial axis. We give theoretical and experimental results to show this improves performance on problems involving narrow corridors and compare the performance to uniform random sampling from the free space.

Motion planning for a rigid body using random networks on the medial axis of the free space

We propose an approach for building and querying probabilistic roadmaps. In the roadmap construction stage, we build coarse roadmaps by performing only an approximate validation of the roadmap nodes and/or edges. In the query stage, the roadmap is validated and refined only in the area of interest for the query, and moreover is customized in accordance with any specified query preferences. This approach, which postpones some of the validation checks (e.g., collision checks) to the query phase, yields more efficient solutions to many problems. An important benefit of our approach is that it gives one the ability to customize the same roadmap in accordance with multiple, variable, query preferences. For example our approach enables one to find a path which maintains a particular clearance, or makes at most some specified number of sharp turns. Our preliminary results on problems drawn from diverse application domains show that this new approach dramatically improves performance, and shows remarkable flexibility when adapting to different query requirements.

Nancy M. Amato

Papers

Disassembly sequencing using a motion planning approach

Faster parallel traversal of scale free graphs at extreme scale with vertex delegates

Simulating protein motions with rigidity analysis.

Motion planning for a rigid body using random networks on the medial axis of the free space

Customizing PRM roadmaps at query time