Acceleration of Biomolecular Simulations using FPGA-based Reconfigurable Computing

A paradigm shift is occurring in the way compute-intensive scientific applications are developed. Thanks to advancements in commercially viable hybrid architectures for High-Performance Computing (HPC), the focus has shifted from improving performance by merely scaling algorithms on von Neumann computing nodes to fully exploiting additional computational capabilities provided by accelerators such as FPGAs (Field Programmable Gate Arrays) and GPGPUs (General Purpose Graphical Processing Units). Computational chemists use Molecular Dynamics (MD) simulations like LAMMPS (Large Scale Atomic Molecular Massively Parallel Systems) and NAMD (NAnoscale Molecular Dynamics) to simulate biomolecular behaviour such as protein folding and small molecule docking to proteins. MD simulations are computationally complex n-body problems, which are time consuming to simulate in biologically relevant scales. Executing such simulations in best available HPC environments is critical for scientific advancements in the field. Thus, as HPC technology evolves, there is a need to update classical biomolecular simulation applications like LAMMPS to better suit the architecture. In this work, we modify LAMMPS (a classical molecular dynamics simulation program developed for CPU-only clusters) to execute on a reconfigurable computer system, SRC-7 H MAP. The SRC-7 H MAP consists of two Altera FPGA logic chips interfaced to a dual-core Intel Xeon processor. Users can benefit by offloading most compute-intensive tasks of the application to the FPGA logic. This work explores the challenges involved in effectively adapting a production level application code optimized for von Neumann architecture, to an FPGA-based hybrid architecture. We have successfully accelerated the non-bonded force computations, the most compute-intensive module in LAMMPS for biomolecular simulations, by 5.0x over a single 3.0 GHz Xeon processor. This performance includes the data transfer overheads and function calling overheads. Further, using the accelerated non-bonded force computations function, we achieve an overall application speed-up of 2.0x to 2.4

Towards a Holistic CAD Platform for Nanotechnologies

Silicon-based CMOS technologies are predicted to reach their ultimate limits by the middle of the next decade. Research on nanotechnologies is actively conducted, in a world-wide effort to develop new technologies able to maintain the Moore's law. They promise revolutionizing the computing systems by integrating tremendous numbers of devices at low cost. These trends will have a profound impact on the architectures of computing systems and will require a new paradigm of CAD. The paper presents a work in progress on this direction. It is aimed at fitting requirements and constraints of nanotechnologies, in an effort to achieve efficient use of the huge computing power promised by them. To achieve this goal we are developing CAD tools able to exploit efficiently these huge computing capabilities promised by nanotechnologies in the domain of simulation of complex systems composed by huge numbers of relatively simple elements.Comment: Submitted on behalf of TIMA Editions (http://irevues.inist.fr/tima-editions

A FPGA-Based Reconfigurable Software Architecture for Highly Dependable Systems

Nowadays, systems-on-chip are commonly equipped with reconfigurable hardware. The use of hybrid architectures based on a mixture of general purpose processors and reconfigurable components has gained importance across the scientific community allowing a significant improvement of computational performance. Along with the demand for performance, the great sensitivity of reconfigurable hardware devices to physical defects lead to the request of highly dependable and fault tolerant systems. This paper proposes an FPGA-based reconfigurable software architecture able to abstract the underlying hardware platform giving an homogeneous view of it. The abstraction mechanism is used to implement fault tolerance mechanisms with a minimum impact on the system performanc

Acceleration Methodology for the Implementation of Scientific Applications on Reconfigurable Hardware

The role of heterogeneous multi-core architectures in the industrial and scientific computing community is expanding. For researchers to increase the performance of complex applications, a multifaceted approach is needed to utilize emerging reconfigurable computing (RC) architectures. First, the method for accelerating applications must provide flexible solutions for fully utilizing key architecture traits across platforms. Secondly, the approach needs to be readily accessible to application scientists. A recent trend toward emerging disruptive architectures is an important signal that fundamental limitations in traditional high performance computing (HPC) are limiting break through research. To respond to these challenges, scientists are under pressure to identify new programming methodologies and elements in platform architectures that will translate into enhanced program efficacy. Reconfigurable computing (RC) allows the implementation of almost any computer architecture trait, but identifying which traits work best for numerous scientific problem domains is difficult. However, by leveraging the existing underlying framework available in field programmable gate arrays (FPGAs), it is possible to build a method for utilizing RC traits for accelerating scientific applications. By contrasting both hardware and software changes, RC platforms afford developers the ability to examine various architecture characteristics to find those best suited for production-level scientific applications. The flexibility afforded by FPGAs allow these characteristics to then be extrapolated to heterogeneous, multi-core and general-purpose computing on graphics processing units (GP-GPU) HPC platforms. Additionally by coupling high-level languages (HLL) with reconfigurable hardware, relevance to a wider industrial and scientific population is achieved. To provide these advancements to the scientific community we examine the acceleration of a scientific application on a RC platform. By leveraging the flexibility provided by FPGAs we develop a methodology that removes computational loads from host systems and internalizes portions of communication with the aim of reducing fiscal costs through the reduction of physical compute nodes required to achieve the same runtime performance. Using this methodology an improvement in application performance is shown to be possible without requiring hand implementation of HLL code in a hardware description language (HDL) A review of recent literature demonstrates the challenge of developing a platform-independent flexible solution that allows access to cutting edge RC hardware for application scientists. To address this challenge we propose a structured methodology that begins with examination of the application\u27s profile, computations, and communications and utilizes tools to assist the developer in making partitioning and optimization decisions. Through experimental results, we will analyze the computational requirements, describe the simulated and actual accelerated application implementation, and finally describe problems encountered during development. Using this proposed method, a 3x speedup is possible over the entire accelerated target application. Lastly we discuss possible future work including further potential optimizations of the application to improve this process and project the anticipated benefits

Mapping applications onto FPGA-centric clusters

High Performance Computing (HPC) is becoming increasingly important throughout science and engineering as ever more complex problems must be solved through computational simulations. In these large computational applications, the latency of communication between processing nodes is often the key factor that limits performance. An emerging alternative computer architecture that addresses the latency problem is the FPGA-centric cluster (FCC); in these systems, the devices (FPGAs) are directly interconnected and thus many layers of hardware and software are avoided. The result can be scalability not currently achievable with other technologies. In FCCs, FPGAs serve multiple functions: accelerator, network interface card (NIC), and router. Moreover, because FPGAs are configurable, there is substantial opportunity to tailor the router hardware to the application; previous work has demonstrated that such application-aware configuration can effect a substantial improvement in hardware efficiency. One constraint of FCCs is that it is convenient for their interconnect to be static, direct, and have a two or three dimensional mesh topology. Thus, applications that are naturally of a different dimensionality (have a different logical topology) from that of the FCC must be remapped to obtain optimal performance. In this thesis we study various aspects of the mapping problem for FCCs. There are two major research thrusts. The first is finding the optimal mapping of logical to physical topology. This problem has received substantial attention by both the theory community, where topology mapping is referred to as graph embedding, and by the High Performance Computing (HPC) community, where it is a question of process placement. We explore the implications of the different mapping strategies on communication behavior in FCCs, especially on resulting load imbalance. The second major research thrust is built around the hypothesis that applications that need to be remapped (due to differing logical and physical topologies) will have different optimal router configurations from those applications that do not. For example, due to remapping, some virtual or physical communication links may have little occupancy; therefore fewer resources should be allocated to them. Critical here is the creation of a new set of parameterized hardware features that can be configured to best handle load imbalances caused by remapping. These two thrusts form a codesign loop: certain mapping algorithms may be differentially optimal due to application-aware router reconfiguration that accounts for this mapping. This thesis has four parts. The first part introduces the background and previous work related to communication in general and, in particular, how it is implemented in FCCs. We build on previous work on application-aware router configuration. The second part introduces topology mapping mechanisms including those derived from graph embeddings and a greedy algorithm commonly used in HPC. In the third part, topology mappings are evaluated for performance and imbalance; we note that different mapping strategies lead to different imbalances both in the overall network and in each node. The final part introduces reconfigure router design that allocates resources based on different imbalance situations caused by different mapping behaviors

Inventing a New Africa through Discovery and Innovations in Computational Material Science

Researchers are increasingly relying on computational technologies to help in simulation of properties of new materials and some areas in materials science has enjoyed some level of success which ranges from composites, to polymer science and to advanced ceramics. This review paper discuss certain developments in the area of computational Materials and how Africa can leverage on this technology to develop their emerging Industries, while dwelling more on application of computational material science in energy sector, since energy has been most pressing challenges in Africa which could be addressed by advanced materials. Also, we summarize part of our research work on galvanic corrosion of mild steel bolt in a magnesium alloy (AZ91D) plate simulation using comsol Multiphysics and 2k factorial experiments on factors that influence the recovery of gold during the upgrade of Ilesha-Itagunmodi, Nigeria gold ore through Froth flotation using Anova software. Attempt have been made to identify existing computational method, challenges of computational materials science deployment in Africa, and how material development can be accelerated through the power of computational material science. With this work, we were able to establish that the strength of computational materials science is in making a connection between the experiment and theories of complex phenomena

Real-time optical micro-manipulation using optimized holograms generated on the GPU

Holographic optical tweezers allow the three dimensional, dynamic, multipoint manipulation of micron sized dielectric objects. Exploiting the massive parallel architecture of modern GPUs we can generate highly optimized holograms at video frame rate allowing the interactive micro-manipulation of 3D structures.Comment: 13 pages, 8 figure