Proceedings of International Workshop "Global Computing: Programming Environments, Languages, Security and Analysis of Systems"

According to the IST/ FET proactive initiative on GLOBAL COMPUTING, the goal is to obtain techniques (models, frameworks, methods, algorithms) for constructing systems that are flexible, dependable, secure, robust and efficient. The dominant concerns are not those of representing and manipulating data efficiently but rather those of handling the co-ordination and interaction, security, reliability, robustness, failure modes, and control of risk of the entities in the system and the overall design, description and performance of the system itself. Completely different paradigms of computer science may have to be developed to tackle these issues effectively. The research should concentrate on systems having the following characteristics: • The systems are composed of autonomous computational entities where activity is not centrally controlled, either because global control is impossible or impractical, or because the entities are created or controlled by different owners. • The computational entities are mobile, due to the movement of the physical platforms or by movement of the entity from one platform to another. • The configuration varies over time. For instance, the system is open to the introduction of new computational entities and likewise their deletion. The behaviour of the entities may vary over time. • The systems operate with incomplete information about the environment. For instance, information becomes rapidly out of date and mobility requires information about the environment to be discovered. The ultimate goal of the research action is to provide a solid scientific foundation for the design of such systems, and to lay the groundwork for achieving effective principles for building and analysing such systems. This workshop covers the aspects related to languages and programming environments as well as analysis of systems and resources involving 9 projects (AGILE , DART, DEGAS , MIKADO, MRG, MYTHS, PEPITO, PROFUNDIS, SECURE) out of the 13 founded under the initiative. After an year from the start of the projects, the goal of the workshop is to fix the state of the art on the topics covered by the two clusters related to programming environments and analysis of systems as well as to devise strategies and new ideas to profitably continue the research effort towards the overall objective of the initiative. We acknowledge the Dipartimento di Informatica and Tlc of the University of Trento, the Comune di Rovereto, the project DEGAS for partially funding the event and the Events and Meetings Office of the University of Trento for the valuable collaboration

Architecture-Aware Optimization on a 1600-core Graphics Processor

The graphics processing unit (GPU) continues to make significant strides as an accelerator in commodity cluster computing for high-performance computing (HPC). For example, three of the top five fastest supercomputers in the world, as ranked by the TOP500, employ GPUs as accelerators. Despite this increasing interest in GPUs, however, optimizing the performance of a GPU-accelerated compute node requires deep technical knowledge of the underlying architecture. Although significant literature exists on how to optimize GPU performance on the more mature NVIDIA CUDA architecture, the converse is true for OpenCL on the AMD GPU. Consequently, we present and evaluate architecture-aware optimizations for the AMD GPU. The most prominent optimizations include (i) explicit use of registers, (ii) use of vector types, (iii) removal of branches, and (iv) use of image memory for global data. We demonstrate the efficacy of our AMD GPU optimizations by applying each optimization in isolation as well as in concert to a large-scale, molecular modeling application called GEM. Via these AMD-specific GPU optimizations, the AMD Radeon HD 5870 GPU delivers 65% better performance than with the wellknown NVIDIA-specific optimizations

Effective Theories for Circuits and Automata

Abstracting an effective theory from a complicated process is central to the study of complexity. Even when the underlying mechanisms are understood, or at least measurable, the presence of dissipation and irreversibility in biological, computational and social systems makes the problem harder. Here we demonstrate the construction of effective theories in the presence of both irreversibility and noise, in a dynamical model with underlying feedback. We use the Krohn-Rhodes theorem to show how the composition of underlying mechanisms can lead to innovations in the emergent effective theory. We show how dissipation and irreversibility fundamentally limit the lifetimes of these emergent structures, even though, on short timescales, the group properties may be enriched compared to their noiseless counterparts.Comment: 11 pages, 9 figure

Abstract Machines of Systems Biology (Extended Abstract)

Living cells are extremely well-organized autonomous systems, consisting of discrete interacting components. Key to understanding and modelling their behavior is modelling their system organization, which can be described as a collection of distinct but interconnected abstract machines. Biologists have invented a number of notations attempting to describe, abstractly, these abstract machines and the processes that they implement. Systems biology aims to understand how these abstract machines work, separately and together

The fast multipole method at exascale

This thesis presents a top to bottom analysis on designing and implementing fast algorithms for current and future systems. We present new analysis, algorithmic techniques, and implementations of the Fast Multipole Method (FMM) for solving N- body problems. We target the FMM because it is broadly applicable to a variety of scientific particle simulations used to study electromagnetic, fluid, and gravitational phenomena, among others. Importantly, the FMM has asymptotically optimal time complexity with guaranteed approximation accuracy. As such, it is among the most attractive solutions for scalable particle simulation on future extreme scale systems. We specifically address two key challenges. The first challenge is how to engineer fast code for today’s platforms. We present the first in-depth study of multicore op- timizations and tuning for FMM, along with a systematic approach for transforming a conventionally-parallelized FMM into a highly-tuned one. We introduce novel opti- mizations that significantly improve the within-node scalability of the FMM, thereby enabling high-performance in the face of multicore and manycore systems. The second challenge is how to understand scalability on future systems. We present a new algorithmic complexity analysis of the FMM that considers both intra- and inter- node communication costs. Using these models, we present results for choosing the optimal algorithmic tuning parameter. This analysis also yields the surprising prediction that although the FMM is largely compute-bound today, and therefore highly scalable on current systems, the trajectory of processor architecture designs, if there are no significant changes could cause it to become communication-bound as early as the year 2015. This prediction suggests the utility of our analysis approach, which directly relates algorithmic and architectural characteristics, for enabling a new kind of highlevel algorithm-architecture co-design. To demonstrate the scientific significance of FMM, we present two applications namely, direct simulation of blood which is a multi-scale multi-physics problem and large-scale biomolecular electrostatics. MoBo (Moving Boundaries) is the infrastruc- ture for the direct numerical simulation of blood. It comprises of two key algorithmic components of which FMM is one. We were able to simulate blood flow using Stoke- sian dynamics on 200,000 cores of Jaguar, a peta-flop system and achieve a sustained performance of 0.7 Petaflop/s. The second application we propose as future work in this thesis is biomolecular electrostatics where we solve for the electrical potential using the boundary-integral formulation discretized with boundary element methods (BEM). The computational kernel in solving the large linear system is dense matrix vector multiply which we propose can be calculated using our scalable FMM. We propose to begin with the two dielectric problem where the electrostatic field is cal- culated using two continuum dielectric medium, the solvent and the molecule. This is only a first step to solving biologically challenging problems which have more than two dielectric medium, ion-exclusion layers, and solvent filled cavities. Finally, given the difficulty in producing high-performance scalable code, productivity is a key concern. Recently, numerical algorithms are being redesigned to take advantage of the architectural features of emerging multicore processors. These new classes of algorithms express fine-grained asynchronous parallelism and hence reduce the cost of synchronization. We performed the first extensive performance study of a recently proposed parallel programming model, called Concurrent Collections (CnC). In CnC, the programmer expresses her computation in terms of application-specific operations, partially-ordered by semantic scheduling constraints. The CnC model is well-suited to expressing asynchronous-parallel algorithms, so we evaluate CnC using two dense linear algebra algorithms in this style for execution on state-of-the-art mul- ticore systems. Our implementations in CnC was able to match and in some cases even exceed competing vendor-tuned and domain specific library codes. We combine these two distinct research efforts by expressing FMM in CnC, our approach tries to marry performance with productivity that will be critical on future systems. Looking forward, we would like to extend this to distributed memory machines, specifically implement FMM in the new distributed CnC, distCnC to express fine-grained paral- lelism which would require significant effort in alternative models.Ph.D

High performance graph analysis on parallel architectures

PhD ThesisOver the last decade pharmacology has been developing computational methods to enhance drug development and testing. A computational method called network pharmacology uses graph analysis tools to determine protein target sets that can lead on better targeted drugs for diseases as Cancer. One promising area of network-based pharmacology is the detection of protein groups that can produce better e ects if they are targeted together by drugs. However, the e cient prediction of such protein combinations is still a bottleneck in the area of computational biology. The computational burden of the algorithms used by such protein prediction strategies to characterise the importance of such proteins consists an additional challenge for the eld of network pharmacology. Such computationally expensive graph algorithms as the all pairs shortest path (APSP) computation can a ect the overall drug discovery process as needed network analysis results cannot be given on time. An ideal solution for these highly intensive computations could be the use of super-computing. However, graph algorithms have datadriven computation dictated by the structure of the graph and this can lead to low compute capacity utilisation with execution times dominated by memory latency. Therefore, this thesis seeks optimised solutions for the real-world graph problems of critical node detection and e ectiveness characterisation emerged from the collaboration with a pioneer company in the eld of network pharmacology as part of a Knowledge Transfer Partnership (KTP) / Secondment (KTS). In particular, we examine how genetic algorithms could bene t the prediction of protein complexes where their removal could produce a more e ective 'druggable' impact. Furthermore, we investigate how the problem of all pairs shortest path (APSP) computation can be bene ted by the use of emerging parallel hardware architectures as GPU- and FPGA- desktop-based accelerators. In particular, we address the problem of critical node detection with the development of a heuristic search method. It is based on a genetic algorithm that computes optimised node combinations where their removal causes greater impact than common impact analysis strategies. Furthermore, we design a general pattern for parallel network analysis on multi-core architectures that considers graph's embedded properties. It is a divide and conquer approach that decomposes a graph into smaller subgraphs based on its strongly connected components and computes the all pairs shortest paths concurrently on GPU. Furthermore, we use linear algebra to design an APSP approach based on the BFS algorithm. We use algebraic expressions to transform the problem of path computation to multiple independent matrix-vector multiplications that are executed concurrently on FPGA. Finally, we analyse how the optimised solutions of perturbation analysis and parallel graph processing provided in this thesis will impact the drug discovery process.This research was part of a Knowledge Transfer Partnership (KTP) and Knowledge Transfer Secondment (KTS) between e-therapeutics PLC and Newcastle University. It was supported as a collaborative project by e-therapeutics PLC and Technology Strategy boar

Kinetic Intersections as a Source of Information on Rate Coefficients

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GPU fast multipole method with lambda-dynamics features

A significant and computationally most demanding part of molecular dynamics simulations is the calculation of long-range electrostatic interactions. Such interactions can be evaluated directly by the naïve pairwise summation algorithm, which is a ubiquitous showcase example for the compute power of graphics processing units (GPUS). However, the pairwise summation has O(N^2) computational complexity for N interacting particles; thus, an approximation method with a better scaling is required. Today, the prevalent method for such approximation in the field is particle mesh Ewald (PME). PME takes advantage of fast Fourier transforms (FFTS) to approximate the solution efficiently. However, as the underlying FFTS require all-to-all communication between ranks, PME runs into a communication bottleneck. Such communication overhead is negligible only for a moderate parallelization. With increased parallelization, as needed for high-performance applications, the usage of PME becomes unprofitable. Another PME drawback is its inability to perform constant pH simulations efficiently. In such simulations, the protonation states of a protein are allowed to change dynamically during the simulation. The description of this process requires a separate evaluation of the energies for each protonation state. This can not be calculated efficiently with PME as the algorithm requires a repeated FFT for each state, which leads to a linear overhead with respect to the number of states. For a fast approximation of pairwise Coulombic interactions, which does not suffer from PME drawbacks, the Fast Multipole Method (FMM) has been implemented and fully parallelized with CUDA. To assure the optimal FMM performance for diverse MD systems multiple parallelization strategies have been developed. The algorithm has been efficiently incorporated into GROMACS and subsequently tested to determine the optimal FMM parameter set for MD simulations. Finally, the FMM has been incorporated into GROMACS to allow for out-of-the-box electrostatic calculations. The performance of the single-GPU FMM implementation, tested in GROMACS 2019, achieves about a third of highly optimized CUDA PME performance when simulating systems with uniform particle distributions. However, the FMM is expected to outperform PME at high parallelization because the FMM global communication overhead is minimal compared to that of PME. Further, the FMM has been enhanced to provide the energies of an arbitrary number of titratable sites as needed in the constant-pH method. The extension is not fully optimized yet, but the first results show the strength of the FMM for constant pH simulations. For a relatively large system with half a million particles and more than a hundred titratable sites, a straightforward approach to compute alternative energies requires the repetition of a simulation for each state of the sites. The FMM calculates all energy terms only a factor 1.5 slower than a single simulation step. Further improvements of the GPU implementation are expected to yield even more speedup compared to the actual implementation.2021-11-1