Related papers: Performance analysis of electronic structure codes…
No area of computing is hungrier for performance than High Performance Computing (HPC), the demands of which continue to be a major driver for processor performance and adoption of accelerators, and also advances in memory, storage, and…
Linear-scaling electronic-structure techniques, also called O(N) techniques, rely heavily on the multiplication of sparse matrices, where the sparsity arises from spatial cut-offs. In order to treat very large systems, the calculations must…
The rapid advancements in AI, scientific computing, and high-performance computing (HPC) have driven the need for versatile and efficient hardware accelerators. Existing tools like SCALE-Sim v2 provide valuable cycle-accurate simulations…
COSA is a novel CFD system based on the compressible Navier-Stokes model for unsteady aerodynamics and aeroelasticity of fixed structures, rotary wings and turbomachinery blades. It includes a steady, time domain, and harmonic balance flow…
Many computer systems for calculating the proper organization of memory are among the most critical issues. Using a tier cache memory (along with branching prediction) is an effective means of increasing modern multi-core processors'…
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…
This paper makes the case for a single-ISA heterogeneous computing platform, AISC, where each compute engine (be it a core or an accelerator) supports a different subset of the very same ISA. An ISA subset may not be functionally complete,…
We present algorithms for checking and enforcing robustness of concurrent programs against the Total Store Ordering (TSO) memory model. A program is robust if all its TSO computations correspond to computations under the Sequential…
This study presents scaling results and a performance analysis across different supercomputers and compilers for the Met Office weather and climate model, LFRic. The model is shown to scale to large numbers of nodes which meets the design…
Many very large-scale systems are networks of cyber-physical systems in which humans and autonomous software agents cooperate. To make the cooperation safe for the humans involved, the systems have to follow protocols with rigid real-time…
Scale has become a main ingredient in obtaining strong machine learning models. As a result, understanding a model's scaling properties is key to effectively designing both the right training setup as well as future generations of…
An application for high-performance computing (HPC) is shown that is relevant in the field of battery development. Simulations of electrolyte wetting and flow are conducted using pore network models (PNM) and the lattice Boltzmann method…
Nowadays, improving the energy efficiency of high-performance computing (HPC) systems is one of the main drivers in scientific and technological research. As large-scale HPC systems require some fault-tolerant method, the opportunities to…
We show how to quantify scalability with the Universal Scalability Law (USL) by applying it to performance measurements of memcached, J2EE, and Weblogic on multi-core platforms. Since commercial multicores are essentially black-boxes, the…
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including…
This short report describes the scaling, up to 1024 software processes and hardware cores, of a distributed simulator of plastic spiking neural networks. A previous report demonstrated good scalability of the simulator up to 128 processes.…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Our work addresses the enabling of the execution of highly parallel computations composed of loosely coupled serial jobs with no modifications to the respective applications, on large-scale systems. This approach allows new-and potentially…
Design space exploration (DSE) plays an important role in optimising quantum circuit execution by systematically evaluating different configurations of compilation strategies and hardware settings. In this work, we study the impact of…
Heterogeneous architectures have emerged as a promising alternative for homogeneous architectures to improve the energy-efficiency of computer systems. Composite Cores Architecture (CCA), a class of dynamic heterogeneous architectures…