Data structures and algorithms are essential building blocks for programs, and distributed data structures, which automatically partition data across multiple memory locales, are essential to writing high-level parallel programs. While many projects have designed and implemented C++ distributed data structures and algorithms, there has not been widespread adoption of an interoperable model allowing algorithms and data structures from different libraries to work together. This paper introduces distributed ranges, which is a model for building generic data structures, views, and algorithms. A distributed range extends a C++ range, which is an iterable sequence of values, with a concept of segmentation, thus exposing how the distributed range is partitioned over multiple memory locales. Distributed data structures provide this distributed range interface, which allows them to be used with a collection of generic algorithms implemented using the distributed range interface. The modular nature of the model allows for the straightforward implementation of distributed views, which are lightweight objects that provide a lazily evaluated view of another range. Views can be composed together recursively and combined with algorithms to implement computational kernels using efficient, flexible, and high-level standard C++ primitives. We evaluate the distributed ranges model by implementing a set of standard concepts and views as well as two execution runtimes, a multi-node, MPI-based runtime and a single-process, multi-GPU runtime. We demonstrate that high-level algorithms implemented using generic, high-level distributed ranges can achieve performance competitive with highly-tuned, expert-written code.

B-spline based orbital representations are widely used in Quantum Monte Carlo (QMC) simulations of solids, historically taking as much as 50% of the total run time. Random accesses to a large four-dimensional array make it challenging to efficiently utilize caches and wide vector units of modern CPUs. We present node-level optimizations of B-spline evaluations on multi/many-core shared memory processors. To increase SIMD efficiency and bandwidth utilization, we first apply data layout transformation from array-of-structures to structure-of-arrays (SoA). Then by blocking SoA objects, we optimize cache reuse and get sustained throughput for a range of problem sizes. We implement efficient nested threading in B-spline orbital evaluation kernels, paving the way towards enabling strong scaling of QMC simulations. These optimizations are portable on four distinct cache-coherent architectures and result in up to 5.6x performance enhancements on Intel®Xeon PhiTM processor 7250P (KNL), 5.7x on Intel®Xeon PhiTM coprocessor 7120P, 10x on an Intel®Xeon®processor E5v4 CPU and 9.5x on BlueGene/Q processor. Our nested threading implementation shows nearly ideal parallel efficiency on KNL up to 16 threads. We employ roofline performance analysis to model the impacts of our optimizations. This work combined with our current efforts of optimizing other QMC kernels, result in greater than 4.5x speedup of miniQMC on KNL.

QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstractions using array-of-structures objects, causing inefficient vectorization. We present a systematic approach to transform QMCPACK to better exploit the new hardware features of modern CPUs in portable and maintainable ways. We develop miniapps for fast prototyping and optimizations. We implement new containers in structure-of-arrays data layout to facilitate vectorizations by the compilers. Further speedup and smaller memory-footprints are obtained by computing data on the fly with the vectorized routines and expanding single-precision use. All these are seamlessly incorporated in production QMCPACK. We demonstrate upto 4.5x speedups on recent Intel® processors and IBM Blue Gene/Q for representative workloads. Energy consumption is reduced significantly commensurate to the speedup factor. Memory-footprints are reduced by up-to 3.8x, opening the possibility to solve much larger problems of future.

Summary Quantum Monte Carlo (QMC) applications perform simulation with respect to an initial state of the quantum mechanical system, which is often captured by using a cubic B‐spline basis. This representation is stored as a read‐only table of coefficients and accesses to the table are generated at random as part of the Monte Carlo simulation. Current QMC applications, such as QWalk and QMCPACK, replicate this table at every process or node, which limits scalability because increasing the number of processors does not enable larger systems to be run. We present a partitioned global address space approach to transparently managing this data using Global Arrays in a manner that allows the memory of multiple nodes to be aggregated. We develop an automated data management system that significantly reduces communication overheads, enabling new capabilities for QMC codes. Experimental results with QWalk and QMCPACK demonstrate the effectiveness of the data management system. Copyright © 2016 John Wiley & Sons, Ltd.