MPI Collectives for Multi-core Clusters: Optimized Performance of the Hybrid MPI+MPI Parallel Codes

The advent of multi-/many-core processors in clusters advocates hybrid parallel programming, which combines Message Passing Interface (MPI) for inter-node parallelism with a shared memory model for on-node parallelism. Compared to the traditional hybrid approach of MPI plus OpenMP, a new, but promising hybrid approach of MPI plus MPI-3 shared-memory extensions (MPI+MPI) is gaining attraction. We describe an algorithmic approach for collective operations (with allgather and broadcast as concrete examples) in the context of hybrid MPI+MPI, so as to minimize memory consumption and memory copies. With this approach, only one memory copy is maintained and shared by on-node processes. This allows the removal of unnecessary on-node copies of replicated data that are required between MPI processes when the collectives are invoked in the context of pure MPI. We compare our approach of collectives for hybrid MPI+MPI and the traditional one for pure MPI, and also have a discussion on the synchronization that is required to guarantee data integrity. The performance of our approach has been validated on a Cray XC40 system (Cray MPI) and NEC cluster (OpenMPI), showing that it achieves comparable or better performance for allgather operations. We have further validated our approach with a standard computational kernel, namely distributed matrix multiplication, and a Bayesian Probabilistic Matrix Factorization code.Comment: 10 pages. Accepted for publication in ICPP Workshops 201

Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI

Matrix-matrix multiplication is a basic operation in linear algebra and an essential building block for a wide range of algorithms in various scientific fields. Theory and implementation for the dense, square matrix case are well-developed. If matrices are sparse, with application-specific sparsity patterns, the optimal implementation remains an open question. Here, we explore the performance of communication reducing 2.5D algorithms and one-sided MPI communication in the context of linear scaling electronic structure theory. In particular, we extend the DBCSR sparse matrix library, which is the basic building block for linear scaling electronic structure theory and low scaling correlated methods in CP2K. The library is specifically designed to efficiently perform block-sparse matrix-matrix multiplication of matrices with a relatively large occupation. Here, we compare the performance of the original implementation based on Cannon's algorithm and MPI point-to-point communication, with an implementation based on MPI one-sided communications (RMA), in both a 2D and a 2.5D approach. The 2.5D approach trades memory and auxiliary operations for reduced communication, which can lead to a speedup if communication is dominant. The 2.5D algorithm is somewhat easier to implement with one-sided communications. A detailed description of the implementation is provided, also for non ideal processor topologies, since this is important for actual applications. Given the importance of the precise sparsity pattern, and even the actual matrix data, which decides the effective fill-in upon multiplication, the tests are performed within the CP2K package with application benchmarks. Results show a substantial boost in performance for the RMA based 2.5D algorithm, up to 1.80x, which is observed to increase with the number of involved processes in the parallelization.Comment: In Proceedings of PASC '17, Lugano, Switzerland, June 26-28, 2017, 10 pages, 4 figure

Kernel-assisted and Topology-aware MPI Collective Communication among Multicore or Many-core Clusters

Multicore or many-core clusters have become the most prominent form of High Performance Computing (HPC) systems. Hardware complexity and hierarchies not only exist in the inter-node layer, i.e., hierarchical networks, but also exist in internals of multicore compute nodes, e.g., Non Uniform Memory Accesses (NUMA), network-style interconnect, and memory and shared cache hierarchies. Message Passing Interface (MPI), the most widely adopted in the HPC communities, suffers from decreased performance and portability due to increased hardware complexity of multiple levels. We identified three critical issues specific to collective communication: The first problem arises from the gap between logical collective topologies and underlying hardware topologies; Second, current MPI communications lack efficient shared memory message delivering approaches; Last, on distributed memory machines, like multicore clusters, a single approach cannot encompass the extreme variations not only in the bandwidth and latency capabilities, but also in features such as the aptitude to operate multiple concurrent copies simultaneously. To bridge the gap between logical collective topologies and hardware topologies, we developed a distance-aware framework to integrate the knowledge of hardware distance into collective algorithms in order to dynamically reshape the communication patterns to suit the hardware capabilities. Based on process distance information, we used graph partitioning techniques to organize the MPI processes in a multi-level hierarchy, mapping on the hardware characteristics. Meanwhile, we took advantage of the kernel-assisted one-sided single-copy approach (KNEM) as the default shared memory delivering method. Via kernel-assisted memory copy, the collective algorithms offload copy tasks onto non-leader/not-root processes to evenly distribute copy workloads among available cores. Finally, on distributed memory machines, we developed a technique to compose multi-layered collective algorithms together to express a multi-level algorithm with tight interoperability between the levels. This tight collaboration results in more overlaps between inter- and intra-node communication. Experimental results have confirmed that, by leveraging several technologies together, such as kernel-assisted memory copy, the distance-aware framework, and collective algorithm composition, not only do MPI collectives reach the potential maximum performance on a wide variation of platforms, but they also deliver a level of performance immune to modifications of the underlying process-core binding