Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

This paper presents an evaluation and comparison of three topologies that are popular for
building interconnection networks in large-scale supercomputers: torus, fat-tree, and …

High performance computing applications, runtimes, and platforms are becoming more
configurable to enable applications to obtain better performance. As a result, users are …

We push the boundaries of electronic structure-based ab-initio molecular dynamics (AIMD)
beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field …

The non-orthogonal local submatrix method applied to electronic structure–based molecular
dynamics simulations is shown to exceed 1.1 EFLOP/s in FP16/FP32-mixed floating-point …

The task of tuning parameters for optimizing performance or other metrics of interest such as
energy, variability, etc. can be resource and time consuming. Presence of a large parameter …

In the field of electronic structure theory, many optimizations, ranging from accelerator
offloading to exploitation of modern programming constructs, have been used to improve the …

Parallel programming can be extremely challenging. Programming models have been
proposed to simplify this task, but wide acceptance of these remains elusive for many …

The decreasing size of transistors has been critical to the increase in capacity of
supercomputers. The smaller the transistors are, less energy is required to flip a bit, and thus …

Discrete event simulations (DES) are central to exploration of" what-if" scenarios in many
domains including networks, storage devices, and chip design. Accurate simulation of …