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In this paper, we develop an in-memory analog computing (IMAC) architecture realizing both synaptic behavior and activation functions within non-volatile memory arrays. Spin-orbit torque magnetoresistive random-access memory (SOT-MRAM)…

This Article presents two optimized multi-GPU algorithms for Fock matrix construction, building on the work of Ufimtsev et al. and Barca et al. The novel algorithms, opt-UM and opt-Brc, introduce significant enhancements, including improved…

Interest in many-core architectures applied to real time selections is growing in High Energy Physics (HEP) experiments. In this paper we describe performance measurements of many-core devices when applied to a typical HEP online task: the…

In this paper we present results of using parallel supercomputers to simulate beam dynamics in next-generation high intensity ion linacs. Our approach uses a three-dimensional space charge calculation with six types of boundary conditions.…

The rapid development in computing technology has paved the way for directive-based programming models towards a principal role in maintaining software portability of performance-critical applications. Efforts on such models involve a least…

As we rapidly approach the frontiers of ultra large computing resources, software optimization is becoming of paramount interest to scientific application developers interested in efficiently leveraging all available on-Node computing…

This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…

We have extended the Falkon lightweight task execution framework to make loosely coupled programming on petascale systems a practical and useful programming model. This work studies and measures the performance factors involved in applying…

Molecular dynamics simulations are one of the methods in scientific computing that benefit from GPU acceleration. For those devices, SYCL is a promising API for writing portable codes. In this paper, we present the case study of "HAL's MD…

Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In…

Huge neural network models have shown unprecedented performance in real-world applications. However, due to memory constraints, model parallelism must be utilized to host large models that would otherwise not fit into the memory of a single…

RRAM-based multi-core systems improve the energy efficiency and performance of CNNs. Thereby, the distributed parallel execution of convolutional layers causes critical data dependencies that limit the potential speedup. This paper presents…

Asymmetric multicore processors (AMPs) couple high-performance big cores and low-power small cores with the same instruction-set architecture but different features, such as clock frequency or microarchitecture. Previous work has shown that…

Realistic simulations in engineering or in the materials sciences can consume enormous computing resources and thus require the use of massively parallel supercomputers. The probability of a failure increases both with the runtime and with…

This article reports on first results of the KONWIHR-II project OMI4papps at the Leibniz Supercomputing Centre (LRZ). The first part describes Apex-MAP, a tunable synthetic benchmark designed to simulate the performance of typical…

We profile the impact of computation and inter-processor communication on the energy consumption and on the scaling of cortical simulations approaching the real-time regime on distributed computing platforms. Also, the speed and energy…

There are increasing number of works addressing the design challenges of fast, scalable solutions for the growing number of new type of applications. Recently, many of the solutions aimed at improving processing element capabilities to…

Modern scientific discovery increasingly relies on high-performance computing for complex modeling and simulation. A key challenge in improving parallel program performance is efficiently mapping tasks to processors and data to memory, a…

We study the dynamics of parallel tempering simulations, also known as the replica exchange technique, which has become the method of choice for simulation of proteins and other complex systems. Recent results for the optimal choice of the…

In-memory computing (IMC) has been shown to be a promising approach for solving binary optimization problems while significantly reducing energy and latency. Building on the advantages of parallel computation, we propose an IMC-compatible…