Acceleration of Coarse Grain Molecular Dynamics on GPU Architectures

Coarse grain (CG) molecular models have been proposed to simulate complex sys- tems with lower computational overheads and longer timescales with respect to atom- istic level models. However, their acceleration on parallel architectures such as Graphic Processing Units (GPU) presents original challenges that must be carefully evaluated. The objective of this work is to characterize the impact of CG model features on parallel simulation performance. To achieve this, we implemented a GPU-accelerated version of a CG molecular dynamics simulator, to which we applied specic optimizations for CG models, such as dedicated data structures to handle dierent bead type interac- tions, obtaining a maximum speed-up of 14 on the NVIDIA GTX480 GPU with Fermi architecture. We provide a complete characterization and evaluation of algorithmic and simulated system features of CG models impacting the achievable speed-up and accuracy of results, using three dierent GPU architectures as case studie

Using Fine Grain Approaches for highly reliable Design of FPGA-based Systems in Space

Nowadays using SRAM based FPGAs in space missions is increasingly considered due to their flexibility and reprogrammability. A challenge is the devices sensitivity to radiation effects that increased with modern architectures due to smaller CMOS structures. This work proposes fault tolerance methodologies, that are based on a fine grain view to modern reconfigurable architectures. The focus is on SEU mitigation challenges in SRAM based FPGAs which can result in crucial situations

Vision 2040: A Roadmap for Integrated, Multiscale Modeling and Simulation of Materials and Systems

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. While these advances have driven significant progress in the development of aerospace components and systems, that progress has been limited by persistent technology and infrastructure challenges that must be overcome to realize the full potential of integrated materials and systems design and simulation modeling throughout the supply chain. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a diverse team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This report describes the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); identified gaps and actions to close those gaps; and major recommendations) which constitutes a community consensus document as it is a result of over 450 professionals input obtain via: 1) four society workshops (AIAA, NAFEMS, and two TMS), 2) community-wide survey, and 3) the establishment of 9 expert panels (one per KE) consisting on average of 10 non-team members from academia, government and industry to review, update content, and prioritize gaps and actions. The study envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT's hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United States global competitiveness

An embedded interfacial network stabilizes inorganic CsPbI₃ perovskite thin films

The black perovskite phase of CsPbI(3) is promising for optoelectronic applications; however, it is unstable under ambient conditions, transforming within minutes into an optically inactive yellow phase, a fact that has so far prevented its widespread adoption. Here we use coarse photolithography to embed a PbI(2)-based interfacial microstructure into otherwise-unstable CsPbI(3) perovskite thin films and devices. Films fitted with a tessellating microgrid are rendered resistant to moisture-triggered decay and exhibit enhanced long-term stability of the black phase (beyond 2.5 years in a dry environment), due to increasing the phase transition energy barrier and limiting the spread of potential yellow phase formation to structurally isolated domains of the grid. This stabilizing effect is readily achieved at the device level, where unencapsulated CsPbI(3) perovskite photodetectors display ambient-stable operation. These findings provide insights into the nature of phase destabilization in emerging CsPbI(3) perovskite devices and demonstrate an effective stabilization procedure which is entirely orthogonal to existing approaches

HIGH PERFORMANCE AGENT-BASED MODELS WITH REAL-TIME IN SITU VISUALIZATION OF INFLAMMATORY AND HEALING RESPONSES IN INJURED VOCAL FOLDS

The introduction of clusters of multi-core and many-core processors has played a major role in recent advances in tackling a wide range of new challenging applications and in enabling new frontiers in BigData. However, as the computing power increases, the programming complexity to take optimal advantage of the machine's resources has significantly increased. High-performance computing (HPC) techniques are crucial in realizing the full potential of parallel computing. This research is an interdisciplinary effort focusing on two major directions. The first involves the introduction of HPC techniques to substantially improve the performance of complex biological agent-based models (ABM) simulations, more specifically simulations that are related to the inflammatory and healing responses of vocal folds at the physiological scale in mammals. The second direction involves improvements and extensions of the existing state-of-the-art vocal fold repair models. These improvements and extensions include comprehensive visualization of large data sets generated by the model and a significant increase in user-simulation interactivity. We developed a highly-interactive remote simulation and visualization framework for vocal fold (VF) agent-based modeling (ABM). The 3D VF ABM was verified through comparisons with empirical vocal fold data. Representative trends of biomarker predictions in surgically injured vocal folds were observed. The physiologically representative human VF ABM consisted of more than 15 million mobile biological cells. The model maintained and generated 1.7 billion signaling and extracellular matrix (ECM) protein data points in each iteration. The VF ABM employed HPC techniques to optimize its performance by concurrently utilizing the power of multi-core CPU and multiple GPUs. The optimization techniques included the minimization of data transfer between the CPU host and the rendering GPU. These transfer minimization techniques also reduced transfers between peer GPUs in multi-GPU setups. The data transfer minimization techniques were executed with a scheduling scheme that aims to achieve load balancing, maximum overlap of computation and communication, and a high degree of interactivity. This scheduling scheme achieved optimal interactivity by hyper-tasking the available GPUs (GHT). In comparison to the original serial implementation on a popular ABM framework, NetLogo, these schemes have shown substantial performance improvements of 400x and 800x for the 2D and 3D model, respectively. Furthermore, the combination of data footprint and data transfer reduction techniques with GHT achieved high-interactivity visualization with an average framerate of 42.8 fps. This performance enabled the users to perform real-time data exploration on large simulated outputs and steer the course of their simulation as needed

Proceedings of the 5th International Workshop on Reconfigurable Communication-centric Systems on Chip 2010 - ReCoSoC\u2710 - May 17-19, 2010 Karlsruhe, Germany. (KIT Scientific Reports ; 7551)

ReCoSoC is intended to be a periodic annual meeting to expose and discuss gathered expertise as well as state of the art research around SoC related topics through plenary invited papers and posters. The workshop aims to provide a prospective view of tomorrow\u27s challenges in the multibillion transistor era, taking into account the emerging techniques and architectures exploring the synergy between flexible on-chip communication and system reconfigurability

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Marshall Space Flight Center Research and Technology Report 2019

Today, our calling to explore is greater than ever before, and here at Marshall Space Flight Centerwe make human deep space exploration possible. A key goal for Artemis is demonstrating and perfecting capabilities on the Moon for technologies needed for humans to get to Mars. This years report features 10 of the Agencys 16 Technology Areas, and I am proud of Marshalls role in creating solutions for so many of these daunting technical challenges. Many of these projects will lead to sustainable in-space architecture for human space exploration that will allow us to travel to the Moon, on to Mars, and beyond. Others are developing new scientific instruments capable of providing an unprecedented glimpse into our universe. NASA has led the charge in space exploration for more than six decades, and through the Artemis program we will help build on our work in low Earth orbit and pave the way to the Moon and Mars. At Marshall, we leverage the skills and interest of the international community to conduct scientific research, develop and demonstrate technology, and train international crews to operate further from Earth for longer periods of time than ever before first at the lunar surface, then on to our next giant leap, human exploration of Mars. While each project in this report seeks to advance new technology and challenge conventions, it is important to recognize the diversity of activities and people supporting our mission. This report not only showcases the Centers capabilities and our partnerships, it also highlights the progress our people have achieved in the past year. These scientists, researchers and innovators are why Marshall and NASA will continue to be a leader in innovation, exploration, and discovery for years to come

Small business innovation research. Abstracts of completed 1987 phase 1 projects

Non-proprietary summaries of Phase 1 Small Business Innovation Research (SBIR) projects supported by NASA in the 1987 program year are given. Work in the areas of aeronautical propulsion, aerodynamics, acoustics, aircraft systems, materials and structures, teleoperators and robotics, computer sciences, information systems, spacecraft systems, spacecraft power supplies, spacecraft propulsion, bioastronautics, satellite communication, and space processing are covered