Performance and Optimization Abstractions for Large Scale Heterogeneous Systems in the Cactus/Chemora Framework

We describe a set of lower-level abstractions to improve performance on modern large scale heterogeneous systems. These provide portable access to system- and hardware-dependent features, automatically apply dynamic optimizations at run time, and target stencil-based codes used in finite differencing, finite volume, or block-structured adaptive mesh refinement codes. These abstractions include a novel data structure to manage refinement information for block-structured adaptive mesh refinement, an iterator mechanism to efficiently traverse multi-dimensional arrays in stencil-based codes, and a portable API and implementation for explicit SIMD vectorization. These abstractions can either be employed manually, or be targeted by automated code generation, or be used via support libraries by compilers during code generation. The implementations described below are available in the Cactus framework, and are used e.g. in the Einstein Toolkit for relativistic astrophysics simulations

CoreTSAR: Task Scheduling for Accelerator-aware Runtimes

Heterogeneous supercomputers that incorporate computational accelerators such as GPUs are increasingly popular due to their high peak performance, energy efficiency and comparatively low cost. Unfortunately, the programming models and frameworks designed to extract performance from all computational units still lack the flexibility of their CPU-only counterparts. Accelerated OpenMP improves this situation by supporting natural migration of OpenMP code from CPUs to a GPU. However, these implementations currently lose one of OpenMP’s best features, its flexibility: typical OpenMP applications can run on any number of CPUs. GPU implementations do not transparently employ multiple GPUs on a node or a mix of GPUs and CPUs. To address these shortcomings, we present CoreTSAR, our runtime library for dynamically scheduling tasks across heterogeneous resources, and propose straightforward extensions that incorporate this functionality into Accelerated OpenMP. We show that our approach can provide nearly linear speedup to four GPUs over only using CPUs or one GPU while increasing the overall flexibility of Accelerated OpenMP

BioEM: GPU-accelerated computing of Bayesian inference of electron microscopy images

In cryo-electron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this single-molecule information, we use the Bayesian inference of EM (BioEM) formalism. By ranking structural models using posterior probabilities calculated for individual images, BioEM in principle addresses the challenge of working with highly dynamic or heterogeneous systems not easily handled in traditional EM reconstruction. However, the calculation of these posteriors for large numbers of particles and models is computationally demanding. Here we present highly parallelized, GPU-accelerated computer software that performs this task efficiently. Our flexible formulation employs CUDA, OpenMP, and MPI parallelization combined with both CPU and GPU computing. The resulting BioEM software scales nearly ideally both on pure CPU and on CPU+GPU architectures, thus enabling Bayesian analysis of tens of thousands of images in a reasonable time. The general mathematical framework and robust algorithms are not limited to cryo-electron microscopy but can be generalized for electron tomography and other imaging experiments