Soft Computing Techiniques for the Protein Folding Problem on High Performance Computing Architectures

The protein-folding problem has been extensively studied during the last fifty years. The understanding of the dynamics of global shape of a protein and the influence on its biological function can help us to discover new and more effective drugs to deal with diseases of pharmacological relevance. Different computational approaches have been developed by different researchers in order to foresee the threedimensional arrangement of atoms of proteins from their sequences. However, the computational complexity of this problem makes mandatory the search for new models, novel algorithmic strategies and hardware platforms that provide solutions in a reasonable time frame. We present in this revision work the past and last tendencies regarding protein folding simulations from both perspectives; hardware and software. Of particular interest to us are both the use of inexact solutions to this computationally hard problem as well as which hardware platforms have been used for running this kind of Soft Computing techniques.This work is jointly supported by the FundaciónSéneca (Agencia Regional de Ciencia y Tecnología, Región de Murcia) under grants 15290/PI/2010 and 18946/JLI/13, by the Spanish MEC and European Commission FEDER under grant with reference TEC2012-37945-C02-02 and TIN2012-31345, by the Nils Coordinated Mobility under grant 012-ABEL-CM-2014A, in part financed by the European Regional Development Fund (ERDF). We also thank NVIDIA for hardware donation within UCAM GPU educational and research centers.Ingeniería, Industria y Construcció

Graphics Processing Unit-Based Computer-Aided Design Algorithms for Electronic Design Automation

The electronic design automation (EDA) tools are a specific set of software that play important roles in modern integrated circuit (IC) design. These software automate the design processes of IC with various stages. Among these stages, two important EDA design tools are the focus of this research: floorplanning and global routing. Specifically, the goal of this study is to parallelize these two tools such that their execution time can be significantly shortened on modern multi-core and graphics processing unit (GPU) architectures. The GPU hardware is a massively parallel architecture, enabling thousands of independent threads to execute concurrently. Although a small set of EDA tools can benefit from using GPU to accelerate their speed, most algorithms in this field are designed with the single-core paradigm in mind. The floorplanning and global routing algorithms are among the latter, and difficult to render any speedup on the GPU due to their inherent sequential nature. This work parallelizes the floorplanning and global routing algorithm through a novel approach and results in significant speedups for both tools implemented on the GPU hardware. Specifically, with a complete overhaul of solution space and design space exploration, a GPU-based floorplanning algorithm is able to render 4-166X speedup, while achieving similar or improved solutions compared with the sequential algorithm. The GPU-based global routing algorithm is shown to achieve significant speedup against existing state-of-the-art routers, while delivering competitive solution quality. Importantly, this parallel model for global routing renders a stable solution that is independent from the level of parallelism. In summary, this research has shown that through a design paradigm overhaul, sequential algorithms can also benefit from the massively parallel architecture. The findings of this study have a positive impact on the efficiency and design quality of modern EDA design flow

GPGPU for Difficult Black-box Problems

AbstractDifficult black-box problems arise in many scientific and industrial areas. In this paper, efficient use of a hardware accelerator to implement dedicated solvers for such problems is discussed and studied based on an example of Golomb Ruler problem. The actual solution of the problem is shown based on evolutionary and memetic algorithms accelerated on GPGPU. The presented results prove that GPGPU outperforms CPU in some memetic algorithms which can be used as a part of hybrid algorithm of finding near optimal solutions of Golomb Ruler problem. The presented research is a part of building heterogenous parallel algorithm for difficult black-box Golomb Ruler problem

Fast and accurate protein substructure searching with simulated annealing and GPUs

<p>Abstract</p> <p>Background</p> <p>Searching a database of protein structures for matches to a query structure, or occurrences of a structural motif, is an important task in structural biology and bioinformatics. While there are many existing methods for structural similarity searching, faster and more accurate approaches are still required, and few current methods are capable of substructure (motif) searching.</p> <p>Results</p> <p>We developed an improved heuristic for tableau-based protein structure and substructure searching using simulated annealing, that is as fast or faster and comparable in accuracy, with some widely used existing methods. Furthermore, we created a parallel implementation on a modern graphics processing unit (GPU).</p> <p>Conclusions</p> <p>The GPU implementation achieves up to 34 times speedup over the CPU implementation of tableau-based structure search with simulated annealing, making it one of the fastest available methods. To the best of our knowledge, this is the first application of a GPU to the protein structural search problem.</p

Parallel and Distributed Computing

The 14 chapters presented in this book cover a wide variety of representative works ranging from hardware design to application development. Particularly, the topics that are addressed are programmable and reconfigurable devices and systems, dependability of GPUs (General Purpose Units), network topologies, cache coherence protocols, resource allocation, scheduling algorithms, peertopeer networks, largescale network simulation, and parallel routines and algorithms. In this way, the articles included in this book constitute an excellent reference for engineers and researchers who have particular interests in each of these topics in parallel and distributed computing

Automated CNN pipeline generation for heterogeneous architectures

Heterogeneity is a vital feature in emerging processor chip designing. Asymmetric multicore-clusters such as high-performance cluster and power efficient cluster are common in modern edge devices. One example is Intel\u27s Alder Lake featuring Golden Cove high-performance cores and Gracemont power-efficient cores. Chiplet-based technology allows organization of multi cores in form of multi-chip-modules, thus housing large number of cores in a processor. Interposer based packaging has enabled embedding High Bandwidth Memory (HBM) on chip and reduced transmission latency and energy consumption of chiplet-chiplet interconnect.\ua0For Instance Intel\u27s XeHPC Ponte Vecchio package integrates multi-chip GPU organization along with HBM modules.Since new devices feature heterogeneity at the level of cores, memory and on-chip interconnect, it has become important to steer optimization at application level in order to leverage the new heterogeneous, high-performing and power-efficient features of underlying computing platforms. An important high-performance application paradigm is Convolution Neural Networks (CNN). CNNs are widely used in many practical applications. The pipelined parallel implementation of CNN is favored for inference on edge devices. In this Licentiate thesis we present a novel scheme for automatic scheduling of CNN pipelines on heterogeneous devices. A pipeline schedule is a configuration that provides information on depth of pipeline, grouping of CNN layers into pipeline stages and mapping of pipeline stages onto computing units. We utilize simple compile-time hints which consists of workload information of individual CNN layers and performance hints of computing units.The proposed approach provides near optimal solution for a throughput maximizing pipeline. We model the problem as a design space exploration technique. We developed a time-efficient design space navigation through heuristics extracted from the knowledge of CNN structure and underlying computing platform. The proposed search scheme converges faster and utilizes real-time performance measurements as fitness values. The results demonstrate that the proposed scheme converges faster and can scale when used with larger networks and computing platforms. Since the scheme utilizes online performance measurements, one of the challenges is to avoid expensive configurations during online tuning. The results demonstrate that on average, ~80\% of the tested configurations are sub-optimal solutions.Another challenge is to reduce convergence time. The experiments show that proposed approach is 35x faster than stochastic optimization algorithms. Since the design space is large and complex, We show that the proposed scheme explores only ~0.1% of the total design space in case of large CNNs (having 50+ layers) and results in near-optimal solution

GPU accelerated population annealing algorithm

Population annealing is a promising recent approach for Monte Carlo simulations in statistical physics, in particular for the simulation of systems with complex free-energy landscapes. It is a hybrid method, combining importance sampling through Markov chains with elements of sequential Monte Carlo in the form of population control. While it appears to provide algorithmic capabilities for the simulation of such systems that are roughly comparable to those of more established approaches such as parallel tempering, it is intrinsically much more suitable for massively parallel computing. Here, we tap into this structural advantage and present a highly optimized implementation of the population annealing algorithm on GPUs that promises speed-ups of several orders of magnitude as compared to a serial implementation on CPUs. While the sample code is for simulations of the 2D ferromagnetic Ising model, it should be easily adapted for simulations of other spin models, including disordered systems. Our code includes implementations of some advanced algorithmic features that have only recently been suggested, namely the automatic adaptation of temperature steps and a multi-histogram analysis of the data at different temperatures.Comment: 12 pages, 3 figures and 5 tables, code at https://github.com/LevBarash/PAisin

Multi-Architecture Monte-Carlo (MC) Simulation of Soft Coarse-Grained Polymeric Materials: SOft coarse grained Monte-carlo Acceleration (SOMA)

Multi-component polymer systems are important for the development of new materials because of their ability to phase-separate or self-assemble into nano-structures. The Single-Chain-in-Mean-Field (SCMF) algorithm in conjunction with a soft, coarse-grained polymer model is an established technique to investigate these soft-matter systems. Here we present an im- plementation of this method: SOft coarse grained Monte-carlo Accelera- tion (SOMA). It is suitable to simulate large system sizes with up to billions of particles, yet versatile enough to study properties of different kinds of molecular architectures and interactions. We achieve efficiency of the simulations commissioning accelerators like GPUs on both workstations as well as supercomputers. The implementa- tion remains flexible and maintainable because of the implementation of the scientific programming language enhanced by OpenACC pragmas for the accelerators. We present implementation details and features of the program package, investigate the scalability of our implementation SOMA, and discuss two applications, which cover system sizes that are difficult to reach with other, common particle-based simulation methods