Engineering topics

Slaughter, Elliott

Publications and source records attributed to Slaughter, Elliott.

3 records

DOE OSTI2024

ExaFEL: extreme-scale real-time data processing for X-ray free electron laser science

ExaFEL is an HPC-capable X-ray Free Electron Laser (XFEL) data analysis software suite for both Serial Femtosecond Crystallography (SFX) and Single Particle Imaging (SPI) developed in collaboration with the Linac Coherent Lightsource (LCLS), Lawrence Berkeley National Laboratory (LBNL) and Los Alamos National Laboratory. ExaFEL supports real-time data analysis via a cross-facility workflow spanning LCLS and HPC centers such as NERSC and OLCF. Our work therefore constitutes initial path-finding for the US Department of Energy's (DOE) Integrated Research Infrastructure (IRI) program. We present the ExaFEL team's 7 years of experience in developing real-time XFEL data analysis software for the DOE's exascale supercomputers. We present our experiences and lessons learned with the Perlmutter and Frontier supercomputers. Furthermore we outline essential data center services (and the implications for institutional policy) required for real-time data analysis. Finally we summarize our software and performance engineering approaches and our experiences with NERSC's Perlmutter and OLCF's Frontier systems. This work is intended to be a practical blueprint for similar efforts in integrating exascale compute resources into other cross-facility workflows.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Bifunctional Metal‐Organic Nanoballs Featuring Lewis Acidic and Basic Sites as a New Platform for One‐Pot Tandem Catalysis

Abstract The design and synthesis of polyhedra using coordination‐driven self‐assembly has been an intriguing research area for synthetic chemists. Metal‐organic polyhedra are a class of intricate molecular architectures that have garnered significant attention in the literature due to their diverse structures and potential applications. Hereby, we reportCu‐MOP, a bifunctional metal‐organic cuboctahedra built using 2,6‐dimethylpyridine‐3,5‐dicarboxylic acid and copper acetate at room temperature. The presence of both Lewis basic pyridine groups and Lewis acidic copper sites imparts catalytic activity to Cu‐MOP for the tandem one‐pot deacetalization‐Knoevenagel/Henry reactions. The effect of solvent system and time duration on the yields of the reactions was studied, and the results illustrate the promising potential of these metal‐organic cuboctahedra, also known as nanoballs for applications in catalysis.

Chemistry↗

DOE OSTI2024

CommBench: Micro-Benchmarking Hierarchical Networks with Multi-GPU, Multi-NIC Nodes

Modern high-performance computing systems have multiple GPUs and network interface cards (NICs) per node. The resulting network architectures have multilevel hierarchies of subnetworks with different interconnect and software technologies. These systems offer multiple vendor-provided communication capabilities and library implementations (IPC, MPI, NCCL, RCCL, OneCCL) with APIs providing varying levels of performance across the different levels. Understanding this performance is currently difficult because of the wide range of architectures and programming models (CUDA, HIP, OneAPI). We present CommBench, a library with cross-system portability and a high-level API that enables developers to easily build microbenchmarks relevant to their use cases and gain insight into the performance (bandwidth & latency) of multiple implementation libraries on different networks. We demonstrate CommBench with three sets of microbenchmarks that profile the performance of six systems. Our experimental results reveal the effect of multiple NICs on optimizing the bandwidth across nodes and also present the performance characteristics of four available communication libraries within and across nodes of NVIDIA, AMD, and Intel GPU networks.

Hidayetoglu, Mert↗