10th bwHPC Symposium

Session

Scientific Presentations

Sep 25, 2024, 1:50 PM

Platz der Universität 3 (University of Freiburg)

123. Theoretical investigations on the catalytic pathway of unspecific peroxygenases in the context of biocatalysis

Hanna-Friederike Poggemann (Ulm University, Institute of Electrochemistry)

9/25/24, 1:50 PM

Contribution presents scientific results in a specific field acquired through bwHPC

Talk (presentation of ~15 minutes)

Biocatalysis has gained a reputation as sustainable alternative to conventional catalysis over the past years. Still, several limitations need to be addressed in order to make this method a competitive candidate for industrial applications. The catalytic activity of unspecific peroxygenases has been investigated in several experimental studies already, with promising results in terms of turn...

119. Nonequilibrium Phenomena in Many-Body Quantum Systems

Samuel Rudge (University of Freiburg)

9/25/24, 2:10 PM

Contribution presents scientific results in a specific field acquired through bwHPC

Talk (presentation of ~15 minutes)

Understanding and modeling the nonequilibrium dynamics of many-body
quantum systems is a crucial goal for many fields in physics and
chemistry. Examples include scattering of molecules off metal surfaces,
charge transport through molecular nanojunctions, spintronics, and
molecular photophysics. This motivates the development of sophisticated
theories capable of treating not only the...

100. Phenomic Prediction - Optimization of NIRS preprocessing

Vincent Braun (University of Hohenheim)

9/25/24, 3:10 PM

Contribution presents scientific results in a specific field acquired through bwHPC

Talk (presentation of ~15 minutes)

In recent years, phenomic prediction has emerged as a new method in the plant breeding community. The method can be compared to genomic prediction, except that instead of marker data, NIR spectra are used to predict various traits. Phenomic prediction has been shown to have great potential. However, there are still many open questions regarding its practical application. For example, in the...

109. Finding unbinding pathways in protein ligand systems

Miriam Jäger (University of Freiburg)

9/25/24, 3:30 PM

Contribution presents scientific results in a specific field acquired through bwHPC

Talk (presentation of ~15 minutes)

108. Belle II on NEMO: Flavour and Dark Matter Physics

Matthias Schnepf (KIT SCC)

9/25/24, 3:50 PM

Contribution presents methods and workflows related to computation or data management

Talk (presentation of ~15 minutes)

107. Deepnetworks for reviving and accumulating experimental animal data: From Matlab to Python

David Eriksson (University of Freiburg)

9/25/24, 4:10 PM

Contribution presents scientific results in a specific field acquired through bwHPC

Talk (presentation of ~15 minutes)

130. KI-Morph – User-friendly large-scale image analysis & AI on bwHPC systems

Alexander Zeilmann (Heidelberg University)

9/25/24, 5:00 PM

Talk (presentation of ~15 minutes)

Artificial Intelligence (AI) has become indispensable for analyzing large-scale datasets, particularly in the realm of 3D image volumes.
However, effectively harnessing AI for such tasks often requires advanced algorithms and high-performance computing (HPC) resources, presenting significant challenges for non-technical users.
To overcome these barriers, we present KI-Morph, a novel software...

126. New ML-based analysis techniques in fundamental physics

Nathan Huetsch (Heidelberg University, Institute for Theoretical Physics)

9/25/24, 5:20 PM

Talk (presentation of ~15 minutes)

Traditional analysis techniques in data-intensive disciplines like high energy physics and cosmology have been restricted to hand-crafted low dimensional summary statistics. Modern machine learning allows for new methods that attempt to make optimal use of the full high-dimensional data. However the significant computational cost of these methods requires the use of dedicated GPU clusters,...

120. Technology of the Hunter System and Porting Strategy towards APU enabled portable engineering codes

Björn Dick (HLRS)

9/25/24, 5:40 PM

Contribution presents findings related to sustainability and energy efficiency

Talk (presentation of ~15 minutes)

101. Thermographic and Energy Efficiency Analysis of Server Components under Variable Load Conditions

Benjamin Ott (Institut für Energiewirtschaft und Rationelle Energieanwendung (IER)), Nicola Schuckert

9/26/24, 9:30 AM

Contribution presents findings related to sustainability and energy efficiency

Talk (presentation of ~15 minutes)

121. Considerations on dynamic energy management in HPC systems in connection with the waste heat utilization of the data center

Norbert Conrad (HLRS)

9/26/24, 11:00 AM

Contribution presents findings related to sustainability and energy efficiency

Talk (presentation of ~15 minutes)

103. The use of computational chemistry in chemistry: A brief overview with exemplary case studies

Ingo Krossing (University of Freiburg)

9/26/24, 11:20 AM

Contribution presents methods and workflows related to computation or data management

Talk (presentation of ~15 minutes)

105. High Performance Computing infrastructure for Particle Physics: The Experience of the Karlsruhe groups

Sebastian Brommer (KIT)

9/26/24, 11:40 AM

Contribution presents methods and workflows related to computation or data management

Talk (presentation of ~15 minutes)

Computing resources play a crucial role in modern particle physics research, covering a wide range of different use
cases. These range from the enormous data processing demands of large experimental collaborations, like ATLAS, CMS or Belle II, over theory calculations and Monte Carlo simulations producing huge amounts of data, to analysis code of PhD or Master's students. These workflows...