The current trend to multicore architectures underscores the need of parallelism. While new languages and alternatives for supporting more efficiently these systems are proposed, MPI faces this new challenge. Therefore, up-to-date performance evaluations of current options for programming multicore systems are needed. This paper evaluates MPI performance against Unified Parallel C (UPC) and OpenMP on multicore architectures. From the analysis of the results, it can be concluded that MPI is generally the best choice on multicore systems with both shared and hybrid shared/distributed memory, as it takes the highest advantage of data locality, the key factor for performance in these systems. Regarding UPC, although it exploits efficiently the data layout in memory, it suffers from remote shared memory accesses, whereas OpenMP usually lacks efficient data locality support and is restricted to shared memory systems, which limits its scalability.

Bond-order potentials (BOPs) provide a local and physically transparent description of the interatomic interaction. Here we describe the efficient implementation of analytic BOPs in the BOPfox program and library. We discuss the integration of the underlying non-magnetic, collinear-magnetic and noncollinear-magnetic tight-binding models that are evaluated by the analytic BOPs. We summarize the flow of an analytic BOP calculation including the determination of self-returning paths for computing the moments, the self-consistency cycle, the estimation of the band-width from the recursion coefficients, and the termination of the BOP expansion. We discuss the implementation of the calculations of forces, stresses and magnetic torques with analytic BOPs. We show the scaling of analytic BOP calculations with the number of atoms and moments, present options for speeding up the calculations and outline different concepts of parallelisation. In the appendix we compile the implemented equations of the analytic BOP methodology and comments on the implementation. This description should be relevant for other implementations and further developments of analytic bond-order potentials.arXiv:1803.07491v2 [physics.comp-ph]

The modeling of materials at the atomistic level with interatomic potentials requires a reliable description of different bonding situations and relevant system properties. For this purpose, analytic bond-order potentials (BOPs) provide a systematic and robust approximation to density functional theory (DFT) and tight binding (TB) calculations at reasonable computational cost. This paper presents a formal analysis of the computational complexity of analytic BOP simulations, based on a detailed assessment of the most computationally intensive parts. Different implementation algorithms are presented alongside with optimizations for efficient numerical processing. The theoretical complexity study is complemented by systematic benchmarks of the scalability of the algorithms with increasing system size and accuracy level of the BOP approximation. Both approaches demonstrate that the computation of atomic forces in analytic BOPs can be performed with a similar scaling as the computation of atomic energies.

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Abstract-The study of a language in terms of programmability is a very interesting issue in parallel programming. Traditional approaches in this field have studied different methods, such as the number of Lines of Code or the analysis of programs, in order to prove the benefits of using a paradigm compared to another. Nevertheless, these methods usually focus only on code analysis, without giving much importance to the conditions of the development process and even to the learning stage, or the benefits and disadvantages of the language reported by the programmers. In this paper we present a methodology to accomplish a programmability study with UPC (Unified Parallel C) through the use of classroom studies with a group of novice UPC programmers. This work will show the design of these sessions and the analysis of the results obtained (code analysis and survey responses). Thus, it is possible to characterize the current benefits and disadvantages of UPC, as well as to report some desirable features that could be included in this language standard.