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

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

Hardware implementation of non-bonded forces in molecular dynamics simulations

Molecular Dynamics is a computational method based on classical mechanics to describe the behavior of a molecular system. This method is used in biomolecular simulations, which are intended to contribute to the study and advance of nanotechnology, medicine, chemistry and biology. Software implementations of Molecular Dynamics simulations can spend most of time computing the non-bonded interactions. This work presents the design and implementation of an FPGA-based coprocessor that accelerates MD simulations by computing in parallel the non-bonded interactions, specifically, the van der Waals and the electrostatic interactions. These interactions are modeled as the Lennard-Jones 6-12 potential and the direct-space Ewald summation, respectively. In addition, this work introduces a novel variable transformation of the potential energy functions, and a novel interpolation method with pseudo-floating-point representation to compute the short-range forces. Also, it uses a combination of fixed-point and floating-point arithmetic to obtain the best of both representations. The FPGA coprocessor is a memory-mapped system connected to a host by PCI Express, and is provided with interruption capabilities to improve parallelization. Its main block is based on a single functional pipeline, and is connected via Avalon Bus to other peripherals such as the PCIe Hard-IP and the SG-DMA. It is implemented on an Altera¿s EP2AGX125EF35C4 device, can process 16k particles, and is configured to store up to 16 different types of particles. Simulations in a custom C-application for MD that only computes non-bonded forces become up to 12.5x faster using the FPGA coprocessor when considering 12500 atoms.PregradoINGENIERO(A) EN ELECTRÓNIC

Efficient Molecular Dynamics Simulation on Reconfigurable Models with MultiGrid Method

In the field of biology, MD simulations are continuously used to investigate biological studies. A Molecular Dynamics (MD) system is defined by the position and momentum of particles and their interactions. The dynamics of a system can be evaluated by an N-body problem and the simulation is continued until the energy reaches equilibrium. Thus, solving the dynamics numerically and evaluating the interaction is computationally expensive even for a small number of particles in the system. We are focusing on long-ranged interactions, since the calculation time is O(N^2) for an N particle system. In this dissertation, we are proposing two research directions for the MD simulation. First, we design a new variation of Multigrid (MG) algorithm called Multi-level charge assignment (MCA) that requires O(N) time for accurate and efficient calculation of the electrostatic forces. We apply MCA and back interpolation based on the structure of molecules to enhance the accuracy of the simulation. Our second research utilizes reconfigurable models to achieve fast calculation time. We have been working on exploiting two reconfigurable models. We design FPGA-based MD simulator implementing MCA method for Xilinx Virtex-IV. It performs about 10 to 100 times faster than software implementation depending on the simulation accuracy desired. We also design fast and scalable Reconfigurable mesh (R-Mesh) algorithms for MD simulations. This work demonstrates that the large scale biological studies can be simulated in close to real time. The R-Mesh algorithms we design highlight the feasibility of these models to evaluate potentials with faster calculation times. Specifically, we develop R-Mesh algorithms for both Direct method and Multigrid method. The Direct method evaluates exact potentials and forces, but requires O(N^2) calculation time for evaluating electrostatic forces on a general purpose processor. The MG method adopts an interpolation technique to reduce calculation time to O(N) for a given accuracy. However, our R-Mesh algorithms require only O(N) or O(logN) time complexity for the Direct method on N linear R-Mesh and N¡¿N R-Mesh, respectively and O(r)+O(logM) time complexity for the Multigrid method on an X¡¿Y¡¿Z R-Mesh. r is N/M and M = X¡¿Y¡¿Z is the number of finest grid points

High performance communication on reconfigurable clusters

High Performance Computing (HPC) has matured to where it is an essential third pillar, along with theory and experiment, in most domains of science and engineering. Communication latency is a key factor that is limiting the performance of HPC, but can be addressed by integrating communication into accelerators. This integration allows accelerators to communicate with each other without CPU interactions, and even bypassing the network stack. Field Programmable Gate Arrays (FPGAs) are the accelerators that currently best integrate communication with computation. The large number of Multi-gigabit Transceivers (MGTs) on most high-end FPGAs can provide high-bandwidth and low-latency inter-FPGA connections. Additionally, the reconfigurable FPGA fabric enables tight coupling between computation kernel and network interface. Our thesis is that an application-aware communication infrastructure for a multi-FPGA system makes substantial progress in solving the HPC communication bottleneck. This dissertation aims to provide an application-aware solution for communication infrastructure for FPGA-centric clusters. Specifically, our solution demonstrates application-awareness across multiple levels in the network stack, including low-level link protocols, router microarchitectures, routing algorithms, and applications. We start by investigating the low-level link protocol and the impact of its latency variance on performance. Our results demonstrate that, although some link jitter is always present, we can still assume near-synchronous communication on an FPGA-cluster. This provides the necessary condition for statically-scheduled routing. We then propose two novel router microarchitectures for two different kinds of workloads: a wormhole Virtual Channel (VC)-based router for workloads with dynamic communication, and a statically-scheduled Virtual Output Queueing (VOQ)-based router for workloads with static communication. For the first (VC-based) router, we propose a framework that generates application-aware router configurations. Our results show that, by adding application-awareness into router configuration, the network performance of FPGA clusters can be substantially improved. For the second (VOQ-based) router, we propose a novel offline collective routing algorithm. This shows a significant advantage over a state-of-the-art collective routing algorithm. We apply our communication infrastructure to a critical strong-scaling HPC kernel, the 3D FFT. The experimental results demonstrate that the performance of our design is faster than that on CPUs and GPUs by at least one order of magnitude (achieving strong scaling for the target applications). Surprisingly, the FPGA cluster performance is similar to that of an ASIC-cluster. We also implement the 3D FFT on another multi-FPGA platform: the Microsoft Catapult II cloud. Its performance is also comparable or superior to CPU and GPU HPC clusters. The second application we investigate is Molecular Dynamics Simulation (MD). We model MD on both FPGA clouds and clusters. We find that combining processing and general communication in the same device leads to extremely promising performance and the prospect of MD simulations well into the us/day range with a commodity cloud

Hardware Acceleration of Most Apparent Distortion Image Quality Assessment Algorithm on FPGA Using OpenCL

abstract: The information era has brought about many technological advancements in the past few decades, and that has led to an exponential increase in the creation of digital images and videos. Constantly, all digital images go through some image processing algorithm for various reasons like compression, transmission, storage, etc. There is data loss during this process which leaves us with a degraded image. Hence, to ensure minimal degradation of images, the requirement for quality assessment has become mandatory. Image Quality Assessment (IQA) has been researched and developed over the last several decades to predict the quality score in a manner that agrees with human judgments of quality. Modern image quality assessment (IQA) algorithms are quite effective at prediction accuracy, and their development has not focused on improving computational performance. The existing serial implementation requires a relatively large run-time on the order of seconds for a single frame. Hardware acceleration using Field programmable gate arrays (FPGAs) provides reconfigurable computing fabric that can be tailored for a broad range of applications. Usually, programming FPGAs has required expertise in hardware descriptive languages (HDLs) or high-level synthesis (HLS) tool. OpenCL is an open standard for cross-platform, parallel programming of heterogeneous systems along with Altera OpenCL SDK, enabling developers to use FPGA's potential without extensive hardware knowledge. Hence, this thesis focuses on accelerating the computationally intensive part of the most apparent distortion (MAD) algorithm on FPGA using OpenCL. The results are compared with CPU implementation to evaluate performance and efficiency gains.Dissertation/ThesisMasters Thesis Electrical Engineering 201