GHOST: Building blocks for high performance sparse linear algebra on heterogeneous systems

While many of the architectural details of future exascale-class high performance computer systems are still a matter of intense research, there appears to be a general consensus that they will be strongly heterogeneous, featuring "standard" as well as "accelerated" resources. Today, such resources are available as multicore processors, graphics processing units (GPUs), and other accelerators such as the Intel Xeon Phi. Any software infrastructure that claims usefulness for such environments must be able to meet their inherent challenges: massive multi-level parallelism, topology, asynchronicity, and abstraction. The "General, Hybrid, and Optimized Sparse Toolkit" (GHOST) is a collection of building blocks that targets algorithms dealing with sparse matrix representations on current and future large-scale systems. It implements the "MPI+X" paradigm, has a pure C interface, and provides hybrid-parallel numerical kernels, intelligent resource management, and truly heterogeneous parallelism for multicore CPUs, Nvidia GPUs, and the Intel Xeon Phi. We describe the details of its design with respect to the challenges posed by modern heterogeneous supercomputers and recent algorithmic developments. Implementation details which are indispensable for achieving high efficiency are pointed out and their necessity is justified by performance measurements or predictions based on performance models. The library code and several applications are available as open source. We also provide instructions on how to make use of GHOST in existing software packages, together with a case study which demonstrates the applicability and performance of GHOST as a component within a larger software stack.Comment: 32 pages, 11 figure

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

Three real-space discretization techniques in electronic structure calculations

A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various types of finite-elements and wavelets. This paper reports on the results of several code development projects that approach problems related to the electronic structure using these three different discretization methods. We review the ideas behind these methods, give examples of their applications, and discuss their similarities and differences.Comment: 39 pages, 10 figures, accepted to a special issue of "physica status solidi (b) - basic solid state physics" devoted to the CECAM workshop "State of the art developments and perspectives of real-space electronic structure techniques in condensed matter and molecular physics". v2: Minor stylistic and typographical changes, partly inspired by referee comment