Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS

GROMACS is a widely used package for biomolecular simulation, and over the last two decades it has evolved from small-scale efficiency to advanced heterogeneous acceleration and multi-level parallelism targeting some of the largest supercomputers in the world. Here, we describe some of the ways we have been able to realize this through the use of parallelization on all levels, combined with a constant focus on absolute performance. Release 4.6 of GROMACS uses SIMD acceleration on a wide range of architectures, GPU offloading acceleration, and both OpenMP and MPI parallelism within and between nodes, respectively. The recent work on acceleration made it necessary to revisit the fundamental algorithms of molecular simulation, including the concept of neighborsearching, and we discuss the present and future challenges we see for exascale simulation - in particular a very fine-grained task parallelism. We also discuss the software management, code peer review and continuous integration testing required for a project of this complexity.Comment: EASC 2014 conference proceedin

Monitoring Partially Synchronous Distributed Systems using SMT Solvers

In this paper, we discuss the feasibility of monitoring partially synchronous distributed systems to detect latent bugs, i.e., errors caused by concurrency and race conditions among concurrent processes. We present a monitoring framework where we model both system constraints and latent bugs as Satisfiability Modulo Theories (SMT) formulas, and we detect the presence of latent bugs using an SMT solver. We demonstrate the feasibility of our framework using both synthetic applications where latent bugs occur at any time with random probability and an application involving exclusive access to a shared resource with a subtle timing bug. We illustrate how the time required for verification is affected by parameters such as communication frequency, latency, and clock skew. Our results show that our framework can be used for real-life applications, and because our framework uses SMT solvers, the range of appropriate applications will increase as these solvers become more efficient over time.Comment: Technical Report corresponding to the paper accepted at Runtime Verification (RV) 201

Run Time Approximation of Non-blocking Service Rates for Streaming Systems

Stream processing is a compute paradigm that promises safe and efficient parallelism. Modern big-data problems are often well suited for stream processing's throughput-oriented nature. Realization of efficient stream processing requires monitoring and optimization of multiple communications links. Most techniques to optimize these links use queueing network models or network flow models, which require some idea of the actual execution rate of each independent compute kernel within the system. What we want to know is how fast can each kernel process data independent of other communicating kernels. This is known as the "service rate" of the kernel within the queueing literature. Current approaches to divining service rates are static. Modern workloads, however, are often dynamic. Shared cloud systems also present applications with highly dynamic execution environments (multiple users, hardware migration, etc.). It is therefore desirable to continuously re-tune an application during run time (online) in response to changing conditions. Our approach enables online service rate monitoring under most conditions, obviating the need for reliance on steady state predictions for what are probably non-steady state phenomena. First, some of the difficulties associated with online service rate determination are examined. Second, the algorithm to approximate the online non-blocking service rate is described. Lastly, the algorithm is implemented within the open source RaftLib framework for validation using a simple microbenchmark as well as two full streaming applications.Comment: technical repor

Characterisation of an automated Dual Piston Pressure Swing Adsorption (DP-PSA) system

AbstractThe drive to fast Pressure Swing Adsorption (PSA) processes leads to the challenge of designing and analysing experiments that allow the testing of adsorbents under fast cycle conditions. Here we present the Dual Piston-Pressure Swing Adsorption (DP-PSA) system and the accompanying mathematical model designed for this purpose. The comparisons of experimental and simulation results show that for slow cycles often an isothermal model is sufficient. However, for fast cycles the temperature profile over the cycle has to be taken into account to describe accurately the experimental curves; this is essential for the estimation of the parameters of the adsorbent material under fast cycle conditions