Networks

Computing Centers

• LRZ Bio-Lab – We are in close contact with the colleagues at LRZ about licensing questions, optimized build settings and software support in general as well as the selection of optimal hardware platforms.
• BwForCluster Chemistry at University of Ulm – Exchange about software installation and batch job modalities.

Research Communities

• Centre of Excellence for Computational Biomolecular Research BioExcel
• European Centre of Excellence MAX (MAterials design at the eXascale)

Research Networks

DFG-funded joint research projects located at FAU

• Excellence Cluster “Engineering of Advanced Materials” (EXC315):  Funding period: 2007–2018;
  HPC-relevant projects: Research Area A3 (Modeling and Simulation) with about 10 participating groups (Profs. Bitzek, Clark, Görling, Meyer, etc.). Research Area A3 (Modeling and Simulation, M&S) established interdisciplinary expertise in both atomistic and continuum simulation methods over multiple scales. ZISC is the continuation of A3, in which the interdisciplinary character of M&S at FAU was established.
• SFB 814 “Additive Manufacturing”: Funding period: 2011–2023; 4 HPC-relevant projects: B1 (Pöschel), C2 (Stingl), C3 (Mergheim), C5 (Steinmann)
• SFB 953 “Synthetic Carbon Allotropes”: Funding period: 2012–2023; 4 HPC-relevant projects: C1 (Clark/Meyer), C2 (Görling), C3 (Shallcross), C4 (Thoss)
• SFB/Transregio 103 “From Atoms to Turbine Blades – a Scientific Basis for a New Generation of Single Crystal Superalloys” (together with Ruhr-University Bochum): Funding period: 2012–2023; HPC-relevant project at FAU: C3 (Bitzek): Atomistic simulations of elementary dislocation processes in coherent and semi-coherent γ/γ 0 -microstructures: influence of temperature and alloying elements
• SFB 1411 “Design of Particulate Products”: Funding period: 2020–2023; 6 HPC-relevant projects: D1 (Smith), D2 (Harting), D3 (Pflug), D4 (Engel), D5 (Stingl), D6 (Liers)
• GRK 1896 „In situ Mikroskopie mit Elektronen, Röntgenstrahlen und Rastersonden“ / “In situ Microscopy with Electrons, X-Rays and Scanning Probes”: Funding period: 2013–2022; HPC-relevant project: B6 (Bitzek): Atomistic simulation of mechanical properties of nanostructures and interfaces
• GRK1910 “Medicinal Chemistry of Selective GPCR Ligands” (together with Uni Regensburg): Funding period: 2013–2022; HPC-relevant project at FAU: A6 (Clark): Understanding the principles of selectivity by homology modeling and simulation of ternary complexes; A8 (Sticht): Effect of GPCR sequence variability on ligand binding properties. Metadynamics-based MD simulations play a major role in GRK 1910. The project pr74su (Clark, Sticht, Hildebrand, Leipzig) has been allocated almost 100 million core hours on SuperMUC and SuperMUC-NG.
• GRK 1962 “Dynamic Interactions at Biological Membranes – From Single Molecules to Tissue”: Funding period: 2014–2018; HPC-relevant projects: Böckmann, Smith
• GRK 2423 “Fracture across Scales: Integrating Mechanics, Chemistry, and Physics” (Frascal): Funding period: 2019–2023; 12 HPC-relevant projects: Bitzek, Leyendecker, Mergheim, Meyer, Moretti, Pfaller, Pöschel, Smith, Steinmann, Stingl, Zahn, Zaiser
• GRK 2495 “Energy Conversion Systems: From Materials to Devices”: Funding period: 2020–2024; 4 HPC-relevant projects: Mergheim, Meyer, Steinmann, Wendler/Zaiser
• GRK 2504 “Novel Antiviral Approaches – From Small Molecules to Immune Intervention”: Funding period: 2019–2024; HPC-relevant project: C2 (Sticht): Structure-based design and optimisation of ligands for novel antiviral strategies
• FOR 1878 “Functional Molecular Structures on Complex Oxide Surfaces” (funCOS): Funding period: 2014–2021; 3 HPC-relevant projects: Bockstedte, Görling, Meyer

Other joint research projects located at FAU

• SolarTechnologies go Hybrid (SolTech), a joint program between five Bavarian Universities funded by the Bavarian State Government: Funding period: 2011–2022; 2 HPC-relevant projects at FAU: Clark, Görling. Prof. Clark is a member of the executive committee and FAU coordinator of Soltech, in which Modeling and Simulation using HPC plays a major role, especially at FAU, the University of Bayreuth and the TU Munich.

KONWIHR funded projects

• Efficient parallel HPC implementation of pH-dependence in molecular dynamics simulation using LAMMPS (Prof. Dirk Zahn, CCC)
• Efficient and Scalable Implementation of Hartree-Fock Exchange within the Ultrasoft Pseudopotential Branch of the CPMD code (Prof. Bernd Meyer, CCC)
• Improving the Parallelism of Ultrasoft Pseudopotential Calculations within the CPMD code (Prof. Bernd Meyer, CCC)
• Fast and Flexible Poisson Boltzmann solver (Prof. Rainer Böckmann, Computational Biology)
• EMPIRE (Prof. Timothy Clark, CCC)

DFG-funded joint research projects located at other universities

• SFB 1027 “Physical Modeling of Non-Equilibrium Processes in Biological systems” (located at Uni Saarbrücken): Funding period: 2013–2020; HPC-relevant project: C6 (Böckmann): Cooperative Action of SNARE Peptides in Fusion
• SFB 1078 “Protonation Dynamics in Protein Function” (located at FU Berlin): Funding period: 2013–2020; HPC-relevant project: C5 (Imhof ): Computation of proton transfer pathways from discrete state models
• SFB 1114 “Scaling Cascades in Complex Systems” (located at FU Berlin): Funding period: 2014–2022; HPC-relevant project: B5 (Imhof ): Origin of scaling cascades in protein dynamics
• SFB 1394 “Structural and Chemical Atomic Complexity: From Defect Phase Diagrams to Materials Properties” (located at RWTH Aachen): Funding period: 2020–2023; HPC-relevant project: A2 (Bitzek): Atomistic simulations of dislocation processes