TY - CHAP A1 - Christgau, Steffen A1 - Everingham, Dylan A1 - Mikolajczak, Florian A1 - Schelten, Niklas A1 - Schnor, Bettina A1 - Schroetter, Max A1 - Stabernack, Benno A1 - Steinert, Fritjof T1 - Enabling Communication with FPGA-based Network-attached Accelerators for HPC Workloads T2 - Proceedings of the SC'23 Workshops of The International Conference on High Performance Computing, Network, Storage, and Analysis, SC-W 2023, Denver, CO, USA, November 12-17, 2023 N2 - The use of stand-alone, network-coupled Field Programmable Gate Array (FPGA) accelerators is intended to significantly increase the energy efficiency of HPC applications and thus also of HPC data centers. A loose coupling between the nodes of the HPC data center and the FPGAs is established through the high-speed network of the data center. This allows greater flexibility in combining different nodes and accelerators. Both the resulting energy savings and the increased flexibility through the network connection, enable the economical use of FPGAs. This work presents a communication stack to integrate the so-called Network-attached Accelerator (NAA) into the HPC data center. A low-level Remote Direct Memory Access (RDMA) Application Programming Interface (API) and a high-level Remote Procedure Call (RPC) API is designed on top of the RDMA over Converged Ethernet v2 (RoCEv2) communication stack. The experimental results over 100 Gbps RoCEv2 show that our design and implementation deliver performance close to the theoretical maximum. Y1 - 2023 U6 - https://doi.org/10.1145/3624062.3624540 SP - 530 EP - 538 PB - ACM ER - TY - CHAP A1 - Skoblin, Viktor A1 - Höfling, Felix A1 - Christgau, Steffen T1 - Gaining Cross-Platform Parallelism for HAL’s Molecular Dynamics Package using SYCL T2 - 29. PARS-Workshop 2023 N2 - 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 package that has been successfully migrated from CUDA to SYCL. We describe the different strategies that we followed in the process of porting the code. Following these strategies, we achieved code portability across major GPU vendors. Depending on the actual kernels, both significant performance improvements and regressions are observed. As a side effect of the migration process, we obtained impressing speedups also for execution on CPUs. Y1 - 2023 SN - 0177-0454 VL - 36 ER - TY - GEN A1 - Secker, Christopher T1 - Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists (Dataset) N2 - Virtual Screening Dataset for the paper "Novel multi-objective affinity approach allows to identify pH-specific μ-opioid receptor agonists" by Secker et al. (https://doi.org/10.1186/s13321-023-00746-4) Y1 - 2023 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:0297-zib-96220 ER - TY - THES A1 - Bena, Noor-Cella T1 - Finding Rules and Patterns in Egyptological Research Objects using Boolean Polynomial Rings Y1 - 2023 ER - TY - JOUR A1 - Wolf, Sarah A1 - Fürst, Steffen A1 - Geiges, Andreas A1 - Laublichler, Manfred A1 - Mielke, Jahel A1 - Steudle, Gesine A1 - Winter, Konstantin A1 - Jaeger, Carlo T1 - The Decision Theatre Triangle for societal challenges – an example case and research needs JF - Journal of Cleaner Production N2 - Tackling societal challenges relating to sustainability requires both an understanding of the underlying complex socio-ecological systems and participation of scientists as well as relevant stakeholders, such as practice experts, decision makers, and citizens. This paper introduces the Decision Theatre Triangle, a method which combines empirical information, mathematical modelling and simulation, and a format for dialogue between scientists and stakeholders. While it builds on previous Decision Theatre work, the new structuring into these three elements emphasizes what is needed for setting up a Decision Theatre for a given challenge. Based on experience with a specific example – sustainable mobility in Germany – it is argued that agent-based models are particularly suitable for Decision Theatres and that the method is useful not only for decision support but also for science communication and co-creation of a deeper knowledge of the system under discussion. As a step towards facilitating a broader use of the Decision Theatre Triangle method, the paper then sketches research needs for each of its three elements, with a focus on mathematical modelling and simulation. Y1 - 2023 U6 - https://doi.org/10.1016/j.jclepro.2023.136299 VL - 394 SP - 136299 ER - TY - CHAP A1 - Bürger, Johanna A1 - Hayne, Paul A1 - Gundlach, Bastian A1 - Läuter, Matthias A1 - Kramer, Tobias A1 - Blum, Jürgen T1 - Investigating the Latitudinal Dependence of Lunar Regolith Properties Using LRO/Diviner Data and a Microphysical Thermal Model T2 - Bulletin of the AAS N2 - Regolith is formed through weathering of the local rock by meteorite bombardment, space weathering (Pieters & Noble, 2016) and thermal erosion (Delbo et al., 2014). In the case of the Moon, the space weathering effects and diurnal temperature variations are reduced towards the poles. The aim of this study is to investigate whether the lunar regolith properties derived from the comparison of regolith temperatures measured by the Diviner radiometer (Paige et al., 2010) on board the Lunar Reconnaissance Orbiter (LRO) with simulated temperatures derived from a microphysical thermal model show a latitudinal dependence. The developed microphysical thermal model expands upon previous models by more directly simulating regolith properties, such as grain radius and volume filling factor. Y1 - 2023 UR - https://baas.aas.org/pub/2023n8i207p02 VL - 55 IS - 8 ER - TY - CHAP A1 - Läuter, Matthias A1 - Kramer, Tobias T1 - Non-gravitational acceleration and torque on comet 67P/Churyumov-Gerasimenko T2 - Bulletin of the AAS N2 - From August 2014 to September 2016, the ESA operated the Rosetta spacecraft mission alongside with comet 67P/Churyumov-Gerasimenko (67P). The mission provided valuable long-term data on the comet’s nucleus, including its volume, mass, tensor of inertia, spatial position of the orbital trajectory, and rotational state. Y1 - 2023 UR - https://baas.aas.org/pub/2023n8i218p02 VL - 55 IS - 8 ER -