Related papers: Performance of the Cell processor for biomolecular…
In the recent years it can be observed increasing popularity of parallel processing using multi-core processors, local clusters, GPU and others. Moreover, currently one of the main requirements the IT users is the reduction of maintaining…
Large-scale molecular dynamics simulations with high accuracy have been increasingly popular for their capability to bridge the gap between atomistic modeling and mesoscale phenomena. Both machine learning potentials and enhanced sampling…
Molecular dynamics simulations, an indispensable research tool in computational chemistry and materials science, consume a significant portion of the supercomputing cycles around the world. We focus on multi-body potentials and aim at…
The living cell expends energetic and material resources to reliably process information from its environment. To do so, it utilises unreliable molecular circuitry that is subject to thermal and other fluctuations. Here, we argue that…
The NVIDIA Volta GPU microarchitecture introduces a specialized unit, called "Tensor Core" that performs one matrix-multiply-and-accumulate on 4x4 matrices per clock cycle. The NVIDIA Tesla V100 accelerator, featuring the Volta…
Neural networks have become indispensable for a wide range of applications, but they suffer from high computational- and memory-requirements, requiring optimizations from the algorithmic description of the network to the hardware…
High Performance Computing (HPC) aims at providing reasonably fast computing solutions to scientific and real life problems. The advent of multicore architectures is noticeable in the HPC history, because it has brought the underlying…
The entropy-stable discontinuous Galerkin method for compressible Euler equations with buoyancy is implemented on graphics processing unit (GPU) hardware. We measure the performance of the solver on three-dimensional problems: the rising…
In the quest for highest performance in scientific computing, we present a novel framework that relies on high-bandwidth communication between GPUs in a compute cluster. The framework offers linear scaling of performance for explicit…
The Graphic Processing Unit (GPU) has evolved into a powerful and flexible processor. The latest graphic processors provide fully programmable vertex and pixel processing units that support vector operations up to single floating-point…
Femtosecond laser pulses enable the synthesis of light across the electromagnetic spectrum and provide access to ultrafast phenomena in physics, biology, and chemistry. Chip-integration of femtosecond technology could revolutionize…
To maintain homeostasis, living cells process information with networks of interacting molecules. Traditional models for cellular information processing have focused on networks of chemical reactions between molecules. Here, we describe how…
Data movement is a key bottleneck in terms of both performance and energy efficiency in modern HPC systems. The NEC SX-series supercomputers have a long history of accelerating memory-intensive HPC applications by providing sufficient…
We present a comparative analysis of the maximum performance achieved by the Linpack benchmark on compute intensive hardware publicly available from multiple cloud providers. We study both performance within a single compute node, and…
Quantum computing has the potential to solve many computational problems exponentially faster than classical computers. The high shares of renewables and the wide deployment of converter-interfaced resources require new tools that shall…
Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The {\mu}m mesoscale is also the size which can be observed directly under an optical microscope, bridging the atomistic…
Robustly estimating energy consumption in High-Performance Computing (HPC) is essential for assessing the energy footprint of modern workloads, particularly in fields such as Artificial Intelligence (AI) research, development, and…
Hybrid computational architectures based on the joint power of Central Processing Units and Graphic Processing Units (GPUs) are becoming popular and powerful hardware tools for a wide range of simulations in biology, chemistry, engineering,…
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical force-field methods or novel neural network and machine…
CPU simulators are vital for computer architecture research, primarily for estimating performance under different programs. This poses challenges for fast and accurate simulation of modern CPUs, especially in multi-core systems. Modern CPU…