ParMooN - a modernized program package based on mapped finite elements

{\sc ParMooN} is a program package for the numerical solution of elliptic and parabolic partial differential equations. It inherits the distinct features of its predecessor {\sc MooNMD} \cite{JM04}: strict decoupling of geometry and finite element spaces, implementation of mapped finite elements as their definition can be found in textbooks, and a geometric multigrid preconditioner with the option to use different finite element spaces on different levels of the multigrid hierarchy. After having presented some thoughts about in-house research codes, this paper focuses on aspects of the parallelization for a distributed memory environment, which is the main novelty of {\sc ParMooN}. Numerical studies, performed on compute servers, assess the efficiency of the parallelized geometric multigrid preconditioner in comparison with some parallel solvers that are available in the library {\sc PETSc}. The results of these studies give a first indication whether the cumbersome implementation of the parallelized geometric multigrid method was worthwhile or not.Comment: partly supported by European Union (EU), Horizon 2020, Marie Sk{\l}odowska-Curie Innovative Training Networks (ITN-EID), MIMESIS, grant number 67571

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

A domain-specific language for parallel and grid computing

This paper overviews a Domain-Specific Language (DSL) for parallel and grid computing, layered on top of AspectJ. This DSL aims to bridge the gap between sequential code and parallel/grid applications, by avoiding invasive source code changes in scientific applications. Moreover, it aims to promote the localization of parallelization and gridification issues into well defined modules that can be (un)plugged (from)to existing scientific applications. This paper builds on previous work based on AspectJ and presents the main motivations for implementing a DSL in preference to a pure-AspectJ solution. The paper presents the DSL's design rationale, overviews current implementation and open research issues.(undefined)info:eu-repo/semantics/publishedVersio

The Scalability-Efficiency/Maintainability-Portability Trade-off in Simulation Software Engineering: Examples and a Preliminary Systematic Literature Review

Large-scale simulations play a central role in science and the industry. Several challenges occur when building simulation software, because simulations require complex software developed in a dynamic construction process. That is why simulation software engineering (SSE) is emerging lately as a research focus. The dichotomous trade-off between scalability and efficiency (SE) on the one hand and maintainability and portability (MP) on the other hand is one of the core challenges. We report on the SE/MP trade-off in the context of an ongoing systematic literature review (SLR). After characterizing the issue of the SE/MP trade-off using two examples from our own research, we (1) review the 33 identified articles that assess the trade-off, (2) summarize the proposed solutions for the trade-off, and (3) discuss the findings for SSE and future work. Overall, we see evidence for the SE/MP trade-off and first solution approaches. However, a strong empirical foundation has yet to be established; general quantitative metrics and methods supporting software developers in addressing the trade-off have to be developed. We foresee considerable future work in SSE across scientific communities.Comment: 9 pages, 2 figures. Accepted for presentation at the Fourth International Workshop on Software Engineering for High Performance Computing in Computational Science and Engineering (SEHPCCSE 2016

Parallel Computation in Econometrics: A Simplified Approach

Parallel computation has a long history in econometric computing, but is not at all wide spread. We believe that a major impediment is the labour cost of coding for parallel architectures. Moreover, programs for specific hardware often become obsolete quite quickly. Our approach is to take a popular matrix programming language (Ox), and implement a message-passing interface using MPI. Next, object-oriented programming allows us to hide the specific parallelization code, so that a program does not need to be rewritten when it is ported from the desktop to a distributed network of computers. Our focus is on so-called embarrassingly parallel computations, and we address the issue of parallel random number generation.Code optimization; Econometrics; High-performance computing; Matrix-programming language; Monte Carlo; MPI; Ox; Parallel computing; Random number generation.