On the conditions for efficient interoperability with threads: An experience with PGAS languages using Cray communication domains

Today's high performance systems are typically built from shared memory nodes connected by a high speed network. That architecture, combined with the trend towards less memory per core, encourages programmers to use a mixture of message passing and multithreaded programming. Unfortunately, the advantages of using threads for in-node programming are hindered by their inability to efficiently communicate between nodes. In this work, we identify some of the performance problems that arise in such hybrid programming environments and characterize conditions needed to achieve high communication performance for multiple threads: addressability of targets, separability of communication paths, and full direct reachability to targets. Using the GASNet communication layer on the Cray XC30 as our experimental platform, we show how to satisfy these conditions. We also discuss how satisfying these conditions is influenced by the communication abstraction, implementation constraints, and the interconnect messaging capabilities. To evaluate these ideas, we compare the communication performance of a thread-based node runtime to a process-based runtime. Without our GASNet extensions, thread communication is significantly slower than processes - up to 21x slower. Once the implementation is modified to address each of our conditions, the two runtimes have comparable communication performance. This allows programmers to more easily mix models like OpenMP, CILK, or pthreads with a GASNet-based model like UPC, with the associated performance, convenience and interoperability advantages that come from using threads within a node. © 2014 ACM

SKIRT: hybrid parallelization of radiative transfer simulations

We describe the design, implementation and performance of the new hybrid parallelization scheme in our Monte Carlo radiative transfer code SKIRT, which has been used extensively for modeling the continuum radiation of dusty astrophysical systems including late-type galaxies and dusty tori. The hybrid scheme combines distributed memory parallelization, using the standard Message Passing Interface (MPI) to communicate between processes, and shared memory parallelization, providing multiple execution threads within each process to avoid duplication of data structures. The synchronization between multiple threads is accomplished through atomic operations without high-level locking (also called lock-free programming). This improves the scaling behavior of the code and substantially simplifies the implementation of the hybrid scheme. The result is an extremely flexible solution that adjusts to the number of available nodes, processors and memory, and consequently performs well on a wide variety of computing architectures.Comment: 21 pages, 20 figure

Distributed-Memory Breadth-First Search on Massive Graphs

This chapter studies the problem of traversing large graphs using the breadth-first search order on distributed-memory supercomputers. We consider both the traditional level-synchronous top-down algorithm as well as the recently discovered direction optimizing algorithm. We analyze the performance and scalability trade-offs in using different local data structures such as CSR and DCSC, enabling in-node multithreading, and graph decompositions such as 1D and 2D decomposition.Comment: arXiv admin note: text overlap with arXiv:1104.451

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

Exploiting Multiple Levels of Parallelism in Sparse Matrix-Matrix Multiplication

Sparse matrix-matrix multiplication (or SpGEMM) is a key primitive for many high-performance graph algorithms as well as for some linear solvers, such as algebraic multigrid. The scaling of existing parallel implementations of SpGEMM is heavily bound by communication. Even though 3D (or 2.5D) algorithms have been proposed and theoretically analyzed in the flat MPI model on Erdos-Renyi matrices, those algorithms had not been implemented in practice and their complexities had not been analyzed for the general case. In this work, we present the first ever implementation of the 3D SpGEMM formulation that also exploits multiple (intra-node and inter-node) levels of parallelism, achieving significant speedups over the state-of-the-art publicly available codes at all levels of concurrencies. We extensively evaluate our implementation and identify bottlenecks that should be subject to further research

Improving the interoperability between MPI and task-based programming models

In this paper we propose an API to pause and resume task execution depending on external events. We leverage this generic API to improve the interoperability between MPI synchronous communication primitives and tasks. When an MPI operation blocks, the task running is paused so that the runtime system can schedule a new task on the core that became idle. Once the MPI operation is completed, the paused task is put again on the runtime system's ready queue. We expose our proposal through a new MPI threading level which we implement through two approaches. The first approach is an MPI wrapper library that works with any MPI implementation by intercepting MPI synchronous calls, implementing them on top of their asynchronous counterparts. In this case, the task-based runtime system is also extended to periodically check for pending MPI operations and resume the corresponding tasks once MPI operations complete. The second approach consists in directly modifying the MPICH runtime system, a well-known implementation of MPI, to directly call the pause/resume API when a synchronous MPI operation blocks and completes, respectively. Our experiments reveal that this proposal not only simplifies the development of hybrid MPI+OpenMP applications that naturally overlap computation and communication phases; it also improves application performance and scalability by removing artificial dependencies across communication tasks.This work has been developed with the support of the European Union Horizon 2020 Programme through both the INTERTWinE project (agreement No. 671602) and the Marie Sk lodowska-Curie grant (agreement No. 749516); the Spanish Government through the Severo Ochoa Program (SEV-2015-0493); the Spanish Ministry of Science and Innovation (TIN2015-65316-P) and the Generalitat de Catalunya (2017-SGR-1414).Peer ReviewedPostprint (author's final draft