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

Nested parallelism is of increasing interest for both expressivity and performance. Many problems are naturally expressed with this divide-and-conquer software design approach. In addition, programmers with target architecture knowledge employ nested parallelism for performance, imposing a hierarchy in the application to increase locality and resource utilization, often at the cost of implementation complexity.

While dynamic applications are a natural fit for the approach, support for nested parallelism in distributed systems is generally limited to well-structured applications engineered with distinct phases of intra-node computation and inter-node communication. This model makes expressing irregular applications difficult and also hurts performance by introducing unnecessary latency and synchronizations. In this paper we describe an approach to asynchronous nested parallelism which provides uniform treatment of nested computation across distributed memory. This approach allows efficient execution while supporting dynamic applications which cannot be mapped onto the machine in the rigid manner of regular applications. We use several graph algorithms as examples to demonstrate our library's expressivity, flexibility, and performance.

Asynchronous Nested Parallelism for Dynamic Applications in Distributed Memory

A method for generating digital setups for an orthodontic treatment path. The method includes receiving a digital 3D model of teeth, performing interproximal reduction (IPR) on the model and, after performing the IPR, generating an initial treatment path with stages including an initial setup, a final setup, and a plurality of intermediate setups. The method also includes computing IPR accessibility for each tooth at each stage of the initial treatment path, applying IPR throughout the initial treatment path based upon the computed IPR accessibility, and dividing the initial treatment path into steps of feasible motion of the teeth resulting in a final treatment path with setups corresponding with the steps. The setups can be used to make orthodontic appliances, such as clear tray aligners, for each stage of the treatment path.

Automated process for intermediate orthodontic digital setup generation

We present the design and implementation of the staplpList, a parallel container that has the properties of a sequential list, but allows for scalable concurrent access when used in a parallel program. The Standard Template Adaptive Parallel Library (stapl) is a parallel programming library that extends C++ with support for parallelism. stapl provides a collection of distributed data structures (pContainers) and parallel algorithms (pAlgorithms) and a generic methodology for extending them to provide customized functionality. staplpContainers are thread-safe, concurrent objects, providing appropriate interfaces (e.g., views) that can be used by generic pAlgorithms. The pList provides stl equivalent methods, such as insert, erase, and splice, additional methods such as split, and efficient asynchronous (non-blocking) variants of some methods for improved parallel performance. We evaluate the performance of the staplpList on an IBM Power 5 cluster and on a CRAY XT4 massively parallel processing system. Although lists are generally not considered good data structures for parallel processing, we show that pList methods and pAlgorithms (p_generate and p_partial_sum) operating on pLists provide good scalability on more than 103 processors and that pList compares favorably with other dynamic data structures such as the pVector.

The STAPL plist

This letter describes a framework for multi-robot problems that require or utilize interactions between robots. Solutions consider interactions on a motion planning level to determine the feasibility and cost of the multi-robot team solution. Modeling these problems with current integrated task and motion planning (TMP) approaches typically requires reasoning about the possible interactions and checking many of the possible robot combinations when searching for a solution. We present a multi-robot planning method called Interaction Templates (ITs), which moves certain types of robot interactions from the task planner to the motion planner. ITs model interactions between a set of robots with a small roadmap. This roadmap is then tiled into the environment and connected to the robots’ individual roadmaps. The resulting combined roadmap allows interactions to be considered by the motion planner. We apply ITs to homogeneous and heterogeneous robot teams under both required and optional cooperation scenarios, which previously required a task planning method. We show improved performance over a current TMP planning approach.

/pdf/interaction-templates-for-multi-robot-systems-4x3mds4z2c.pdf

Interaction Templates for Multi-Robot Systems

Describes an interactive dynamic simulator for virtual environments which allows user interaction via a haptic interface. The interactive simulation is performed in our testbed dynamic simulator I-GMS (Interactive Generalized Motion Simulator), which has been developed in an object-oriented framework for simulating motions of free bodies and complex linkages such as those needed for robotic systems or human body simulation. User interaction is achieved by performing push and pull operations via the PHANToM haptic device which runs as on integrated part of I-GMS. We demonstrate the user interaction capability of I-GMS through online editing of trajectories for a 6-DOF robot manipulator.

Nancy M. Amato

Papers

Asynchronous Nested Parallelism for Dynamic Applications in Distributed Memory

Automated process for intermediate orthodontic digital setup generation

The STAPL plist

Interaction Templates for Multi-Robot Systems

Interactive dynamic simulation using haptic interaction