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Automated parameterization of intermolecular pair potentials using global optimization techniques
(2014)
In this work, different global optimization techniques are assessed for the automated development of molecular force fields, as used in molecular dynamics and Monte Carlo simulations. The quest of finding suitable force field parameters is treated as a mathematical minimization problem. Intricate problem characteristics such as extremely costly and even abortive simulations, noisy simulation results, and especially multiple local minima naturally lead to the use of sophisticated global optimization algorithms. Five diverse algorithms (pure random search, recursive random search, CMA-ES, differential evolution, and taboo search) are compared to our own tailor-made solution named CoSMoS. CoSMoS is an automated workflow. It models the parameters’ influence on the simulation observables to detect a globally optimal set of parameters. It is shown how and why this approach is superior to other algorithms. Applied to suitable test functions and simulations for phosgene, CoSMoS effectively reduces the number of required simulations and real time for the optimization task.
The Project SupraMetall: Towards Commercial Fabrication of High-Temperature Superconducting Tapes
(2014)
In the field of domestic service robots, recovery from faults is crucial to promote user acceptance. In this context we focus in particular on some specific faults, which arise from the interaction of a robot with its real world environment. Even a well-modelled robot may fail to perform its tasks successfully due to unexpected situations, which occur while interacting. These situations occur as deviations of properties of the objects (manipulated by the robot) from their expected values. Hence, they are experienced by the robot as external faults.
Unexpected Situations in Service Robot Environment: Classification and Reasoning Using Naive Physics
(2014)
Current computer architectures are multi-threaded and make use of multiple CPU cores. Most garbage collections policies for the Java Virtual Machine include a stop-the-world phase, which means that all threads are suspended. A considerable portion of the execution time of Java programs is spent in these stop-the-world garbage collections. To improve this behavior, a thread-local allocation and garbage collection that only affects single threads, has been proposed. Unfortunately, only objects that are not accessible by other threads ("do not escape") are eligible for this kind of allocation. It is therefore necessary to reliably predict the escaping of objects. The work presented in this paper analyzes the escaping of objects based on the line of code (program counter – PC) the object was allocated at. The results show that on average 60-80% of the objects do not escape and can therefore be locally allocated.
Improving data acquisition techniques and rising computational power keep producing more and larger data sets that need to be analyzed. These data sets usually do not fit into a GPU's memory. To interactively visualize such data with direct volume rendering, sophisticated techniques for problem domain decomposition, memory management and rendering have to be used. The volume renderer Volt is used to show how CUDA is efficiently utilised to manage the volume data and a GPU's memory with the aim of low opacity volume renderings of large volumes at interactive frame rates.
In contrast to projection-based systems, large, high resolution multi-display systems offer a high pixel density on a large visualization area. This enables users to step up to the displays and see a small but highly detailed area. If the users move back a few steps they don't perceive details at pixel level but will instead get an overview of the whole visualization. Rendering techniques for design evaluation and review or for visualizing large volume data (e.g. Big Data applications) often use computationally expensive ray-based methods. Due to the number of pixels and the amount of data, these methods often do not achieve interactive frame rates.
A view direction based (VDB) rendering technique renders the user's central field of view in high quality whereas the surrounding is rendered with a level-of-detail approach depending on the distance to the user's central field of view. This approach mimics the physiology of the human eye and conserves the advantage of highly detailed information when standing close to the multi-display system as well as the general overview of the whole scene. In this paper we propose a prototype implementation and evaluation of a focus-based rendering technique based on a hybrid ray tracing/sparse voxel octree rendering approach.
This article describes an approach to rapidly prototype the parameters of a Java application run on the IBM J9 Virtual Machine in order to improve its performance. It works by analyzing VM output and searching for behavioral patterns. These patterns are matched against a list of known patterns for which rules exist that specify how to adapt the VM to a given application. Adapting the application is done by adding parameters and changing existing ones. The process is fully automated and carried out by a toolkit. The toolkit iteratively cycles through multiple possible parameter sets, benchmarks them and proposes the best alternative to the user. The user can, without any prior knowledge about the Java application or the VM improve the performance of the deployed application and quickly cycle through a multitude of different settings to benchmark them. When tested with the representative benchmarks, improvements of up to 150% were achieved.