Quantum ESPRESSO: One Further Step toward the Exascale.

We review the status of the Quantum ESPRESSO software suite for electronic-structure calculations based on plane waves, pseudopotentials, and density-functional theory. We highlight the recent developments in the porting to GPUs of the main codes, using an approach based on OpenACC and CUDA Fortran offloading. We describe, in particular, the results achieved on linear-response codes, which are one of the distinctive features of the Quantum ESPRESSO suite. We also present extensive performance benchmarks on different GPU-accelerated architectures for the main codes of the suite.

Application Experiences on a GPU-Accelerated Arm-based HPC Testbed.

This paper assesses and reports the experience of ten teams working to port, validate, and benchmark several High Performance Computing applications on a novel GPU-accelerated Arm testbed system. The testbed consists of eight NVIDIA Arm HPC Developer Kit systems, each one equipped with a server-class Arm CPU from Ampere Computing and two data center GPUs from NVIDIA Corp. The systems are connected together using InfiniBand interconnect. The selected applications and mini-apps are written using several programming languages and use multiple accelerator-based programming models for GPUs such as CUDA, OpenACC, and OpenMP offloading. Working on application porting requires a robust and easy-to-access programming environment, including a variety of compilers and optimized scientific libraries. The goal of this work is to evaluate platform readiness and assess the effort required from developers to deploy well-established scientific workloads on current and future generation Arm-based GPU-accelerated HPC systems. The reported case studies demonstrate that the current level of maturity and diversity of software and tools is already adequate for large-scale production deployments.

Neural network fusion: a novel CT-MR Aortic Aneurysm image segmentation method.

Medical imaging examination on patients usually involves more than one imaging modalities, such as Computed Tomography (CT), Magnetic Resonance (MR) and Positron Emission Tomography(PET) imaging. Multimodal imaging allows examiners to benefit from the advantage of each modalities. For example, for Abdominal Aortic Aneurysm, CT imaging shows calcium deposits in the aorta clearly while MR imaging distinguishes thrombus and soft tissues better.1 Analysing and segmenting both CT and MR images to combine the results will greatly help radiologists and doctors to treat the disease. In this work, we present methods on using deep neural network models to perform such multi-modal medical image segmentation. As CT image and MR image of the abdominal area cannot be well registered due to non-affine deformations, a naive approach is to train CT and MR segmentation network separately. However, such approach is time-consuming and resource-inefficient. We propose a new approach to fuse the high-level part of the CT and MR network together, hypothesizing that neurons recognizing the high level concepts of Aortic Aneurysm can be shared across multiple modalities. Such network is able to be trained end-to-end with non-registered CT and MR image using shorter training time. Moreover network fusion allows a shared representation of Aorta in both CT and MR images to be learnt. Through experiments we discovered that for parts of Aorta showing similar aneurysm conditions, their neural presentations in neural network has shorter distances. Such distances on the feature level is helpful for registering CT and MR image.