AllScale API

Effectively implementing scientific algorithms in distributed memory parallel applications is a difficult task for domain scientists, as evident by the large number of domain-specific languages and libraries available today attempting to facilitate the process. However, they usually provide a closed set of parallel patterns and are not open for extension without vast modifications to the underlying system. In this work, we present the AllScale API, a programming interface for developing distributed memory parallel applications with the ease of shared memory programming models. The AllScale API is closed for a modification but open for an extension, allowing new user-defined parallel patterns and data structures to be implemented based on existing core primitives and therefore fully supported in the AllScale framework. Focusing on high-level functionality directly offered to application developers, we present the design advantages of such an API design, detail some of its specifications and evaluate it using three real-world use cases. Our results show that AllScale decreases the complexity of implementing scientific applications for distributed memory while attaining comparable or higher performance compared to MPI reference implementations

A taxonomy of task-based parallel programming technologies for high-performance computing

Task-based programming models for shared memory -- such as Cilk Plus and OpenMP 3 -- are well established and documented. However, with the increase in parallel, many-core and heterogeneous systems, a number of research-driven projects have developed more diversified task-based support, employing various programming and runtime features. Unfortunately, despite the fact that dozens of different task-based systems exist today and are actively used for parallel and high-performance computing (HPC), no comprehensive overview or classification of task-based technologies for HPC exists. In this paper, we provide an initial task-focused taxonomy for HPC technologies, which covers both programming interfaces and runtime mechanisms. We demonstrate the usefulness of our taxonomy by classifying state-of-the-art task-based environments in use today

Modeling CPU Energy Consumption of HPC Applications on the IBM POWER7

Energy consumption optimization of HPC applications inherently requires measurements for reference and comparison. However, most of today’s systems lack the necessary hardware support for power or energy measurements. Furthermore, in-band data availability is preferred for specific optimization techniques such as auto-tuning. For this reason, we present in-band energy consumption models for the IBM POWER7 processor based on hardware counters. We demonstrate that linear regression is a suitable means for modeling energy consumption, and we rely on already available, highlevelbenchmarks for training instead of self-written or handtuned micro-kernels. We compare modeling efforts for different instruction mixes caused by two compilers (GCC and IBM XL) as well as various multi-threading usage scenarios, and validate across our training benchmarks and two real-world applications. Results show mean errors of approximately 1% and overall max errors of 5.3% for GCC

The Role of Force Fields and Water Models in Protein Folding and Unfolding Dynamics

Protein folding is a fascinating, not fully understood phenomenon in biology. Molecular dynamics (MD) simulations are an invaluable tool to study conformational changes in atomistic detail, including folding and unfolding processes of proteins. However, the accuracy of the conformational ensembles derived from MD simulations inevitably relies on the quality of the underlying force field in combination with the respective water model. Here, we investigate protein folding, unfolding, and misfolding of fast-folding proteins by examining different force fields with their recommended water models, i.e., ff14SB with the TIP3P model and ff19SB with the OPC model. To this end, we generated long conventional MD simulations highlighting the perks and pitfalls of these setups. Using Markov state models, we defined kinetically independent conformational substates and emphasized their distinct characteristics, as well as their corresponding state probabilities. Surprisingly, we found substantial differences in thermodynamics and kinetics of protein folding, depending on the combination of the protein force field and water model, originating primarily from the different water models. These results emphasize the importance of carefully choosing the force field and the respective water model as they determine the accuracy of the observed dynamics of folding events. Thus, the findings support the hypothesis that the water model is at least equally important as the force field and hence needs to be considered in future studies investigating protein dynamics and folding in all areas of biophysics.ISSN:1549-9618ISSN:1549-962