Quantum computing is emerging as a remarkable technology that offers the possibility of achieving major scientific breakthroughs in many areas. By leveraging the unique features of quantum mechanics, quantum computers may be instrumental in advancing many areas, including science, energy, defense, medicine, and finance. This includes solving complex problems whose solution lies well beyond the capacity of contemporary and even future supercomputers that are based on conventional computing technologies. As a foundation for future generations of computing and information processing, quantum computing represents an exciting area for developing new ideas in computer science and computational engineering.

We present QUEST, a procedure to systematically generate approximations for quantum circuits to reduce their CNOT gate count. Our approach employs circuit partitioning for scalability with procedures to 1) reduce circuit length using approximate synthesis, 2) improve fidelity by running circuits that represent key samples in the approximation space, and 3) reason about approximation upper bound. Our evaluation results indicate that our approach of "dissimilar" approximations provides close fidelity to the original circuit. Overall, the results indicate that QUEST can reduce CNOT gate count by 30-80% on ideal systems and decrease the impact of noise on existing and near-future quantum systems.

In this paper we present optimizations that use DVFS mechanisms to reduce the total energy usage in scientific applications. Our main insight is that noise is intrinsic to large scale parallel executions and it appears whenever shared resources are contended. The presence of noise allows us to identify and manipulate any program regions amenable to DVFS. When compared to previous energy optimizations that make per core decisions using predictions of the running time, our scheme uses a qualitative approach to recognize the signature of executions amenable to DVFS. By recognizing the "shape of variability" we can optimize codes with highly dynamic behavior, which pose challenges to all existing DVFS techniques. We validate our approach using offline and online analyses for one-sided and two-sided communication paradigms. We have applied our methods to NWChem, and we show best case improvements in energy use of 12% at no loss in performance when using online optimizations running on 720 Haswell cores with one-sided communication. With NWChem on MPI two-sided and offline analysis, capturing the initialization, we find energy savings of up to 20%, with less than 1% performance cost.

The Hartree-Fock (HF) method is the fundamental first step for incorporating quantum mechanics into many-electron simulations of atoms and molecules, and it is an important component of computational chemistry toolkits like NWChem. The GTFock code is an HF implementation that, while it does not have all the features in NWChem, represents crucial algorithmic advances that reduce communication and improve load balance by doing an up-front static partitioning of tasks, followed by work stealing whenever necessary. To enable innovations in algorithms and exploit next generation exascale systems, it is crucial to support quantum chemistry codes using expressive and convenient programming models and runtime systems that are also efficient and scalable. This paper presents an HF implementation similar to GTFock using UPC++, a partitioned global address space model that includes flexible communication, asynchronous remote computation, and a powerful multidimensional array library. UPC++ offers runtime features that are useful for HF such as active messages, a rich calculus for array operations, hardware-supported fetch-and-add, and functions for ensuring asynchronous runtime progress. We present a new distributed array abstraction, DArray, that is convenient for the kinds of random-access array updates and linear algebra operations on block-distributed arrays with irregular data ownership. We analyze the performance of atomic fetch-and-add operations (relevant for load balancing) and runtime attentiveness, then compare various techniques and optimizations for each. Our optimized implementation of HF using UPC++ and the DArrays library shows up to 20% improvement over GTFock with Global Arrays at scales up to 24,000 cores.

Large scientific code bases are often composed of several layers of runtime libraries, implemented in multiple programming languages. In such situation, programmers often choose conservative synchronization patterns leading to suboptimal performance. In this paper, we present context-sensitive dynamic optimizations that elide barriers redundant during the program execution. In our technique, we perform data race detection alongside the program to identify redundant barriers in their calling contexts; after an initial learning, we start eliding all future instances of barriers occurring in the same calling context. We present an automatic on-the-fly optimization and a multi-pass guided optimization. We apply our techniques to NWChem--a 6 million line computational chemistry code written in C/C++/Fortran that uses several runtime libraries such as Global Arrays, ComEx, DMAPP, and MPI. Our technique elides a surprisingly high fraction of barriers (as many as 63%) in production runs. This redundancy elimination translates to application speedups as high as 14% on 2048 cores. Our techniques also provided valuable insight about the application behavior, later used by NWChem developers. Overall, we demonstrate the value of holistic context-sensitive analyses that consider the domain science in conjunction with the associated runtime software stack.

The largest supercomputers in the world today consist of hundreds of thousands of processing cores and many more other hardware components. At such scales, hardware faults are a commonplace, necessitating fault-resilient software systems. While different fault-resilient models are available, most focus on allowing the computational processes to survive faults. On the other hand, we have recently started investigating fault resilience techniques for data-centric programming models such as the partitioned global address space (PGAS) models. The primary difference in data-centric models is the decoupling of computation and data locality. That is, data placement is decoupled from the executing processes, allowing us to view process failure (a physical node hosting a process is dead) separately from data failure (a physical node hosting data is dead). In this paper, we take a first step toward data-centric fault resilience by designing and implementing a fault-resilient, one-sided communication runtime framework using Global Arrays and its communication system, ARMCI. The framework consists of a fault-resilient process manager; low-overhead and network-assisted remote-node fault detection module; non-data-moving collective communication primitives; and failure semantics and err or codes for one-sided communication runtime systems. Our performance evaluation indicates that the framework incurs little overhead compared to state-of-the-art designs and provides a fundamental framework of fault resiliency for PGAS models.