1,779 research outputs found
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
From Physics Model to Results: An Optimizing Framework for Cross-Architecture Code Generation
Starting from a high-level problem description in terms of partial
differential equations using abstract tensor notation, the Chemora framework
discretizes, optimizes, and generates complete high performance codes for a
wide range of compute architectures. Chemora extends the capabilities of
Cactus, facilitating the usage of large-scale CPU/GPU systems in an efficient
manner for complex applications, without low-level code tuning. Chemora
achieves parallelism through MPI and multi-threading, combining OpenMP and
CUDA. Optimizations include high-level code transformations, efficient loop
traversal strategies, dynamically selected data and instruction cache usage
strategies, and JIT compilation of GPU code tailored to the problem
characteristics. The discretization is based on higher-order finite differences
on multi-block domains. Chemora's capabilities are demonstrated by simulations
of black hole collisions. This problem provides an acid test of the framework,
as the Einstein equations contain hundreds of variables and thousands of terms.Comment: 18 pages, 4 figures, accepted for publication in Scientific
Programmin
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
A runtime heuristic to selectively replicate tasks for application-specific reliability targets
In this paper we propose a runtime-based selective task replication technique for task-parallel high performance computing applications. Our selective task replication technique is automatic and does not require modification/recompilation of OS, compiler or application code. Our heuristic, we call App_FIT, selects tasks to replicate such that the specified reliability target for an application is achieved. In our experimental evaluation, we show that App FIT selective replication heuristic is low-overhead and highly scalable. In addition, results indicate that complete task replication is overkill for achieving reliability targets. We show that with App FIT, we can tolerate pessimistic exascale error rates with only 53% of the tasks being replicated.This work was supported by FI-DGR 2013 scholarship and the European Community’s
Seventh Framework Programme [FP7/2007-2013] under the Mont-blanc 2
Project (www.montblanc-project.eu), grant agreement no. 610402 and in part by the
European Union (FEDER funds) under contract TIN2015-65316-P.Peer ReviewedPostprint (author's final draft
- …