Digital Highways

High Performance Simulations across Computer Architectures

From hardware design to large-scale simulations of chemical and biological systems – the spectrum of research objectives in Project Network 2 is both extensive and interdisciplinary.

 (c) David Ausserhofer
The High-Performance Computing Center (HLRS) at the University of Stuttgart

From informatics to chemistry

Finding solutions to some of simulation technology’s toughest challenges takes close collaboration among researchers in the fields of informatics, physics, chemistry, and chemical engineering. PN 2’s unique interdisciplinary collaboration makes lets us transfer research results from computer science projects directly to projects in the natural sciences. Conversely, from natural sciences projects we source the algorithms and simulations that permit evaluating and validating the outputs of computer science projects.

Parallel optimization and more

The focus in computer science projects is on topics such as parallel optimization. Parallel optimization is an essential task of simulation technology that poses special challenges, from optimal parametrization of models to optimizing materials for specific applications.

Several other current projects focus on designing computer architectures for a range of core computer systems and other aim to develop general methods for porting simulation software to such systems.

Dealing with increased software complexity

With the continual increases in simulation software complexity, computer architectures are needed that allow simpler transfer or combination of different calculation modules and computer resources. At the same time, researchers in PN 2 are tackling the issue of dynamic run-times of reconfigurable heterogeneous architectures.

Dealing with increased software complexity

With the continual increases in simulation software complexity, computer architectures are needed that allow simpler transfer or combination of different calculation modules and computer resources. At the same time, researchers in PN 2 are tackling the issue of dynamic run-times of reconfigurable heterogeneous architectures.

Simulating molecular dynamics

PN 2 natural sciences research topics include improving molecular dynamics simulations, e.g. in electronic structure calculations and classical force fields. The inclusion of polarizability in force field parameterization to describe the interaction of atoms in molecules, liquids, and solid materials increases the flexibility and predictive power of these simulations. The molecular simulations performed in PN 2 will also support ongoing research on the whole human model in PN 4 down to the smallest scale, i.e., cell surface receptors.  

Promoting integrative systems science

By promoting cooperation between computer science and the natural sciences, we aim to meet the challenges of turning simulation technology into an integrative science and advancing the frontiers of isolated “silo” disciplines. The PN 2 research program thus covers the gamut from software development and devising new methodologies to applying newly-developed tools to eventually generate synergies among these scientific domains. Our goal here is to gain a better understanding of dynamic biological phenomena such as enzymatic reactions.

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2-1
Predicting Dielectric Spectra by Computer Simulations

Project Coordinator: Prof. Dr. Christian Holm
Research Associate: Johannes Zeman
Institute for Computational Physics

2-2
Transferable polarizable force fields for phase equilibria

Project Coordinator: Prof. Dr.-Ing. Joachim Groß
Research Associate: Christian Waibel
Institute of Thermodynamics and Thermal Process Engineering

2-3
Polarizable Force Fields for Ionic Liquids

Project Coordinator: Prof. Dr.Christian Holm
Research Associate: Dr. Frank Uhlig
Institute for Computational Physics

2-4
Electronically Excited States in Extended Systems

Project Coordinator: Prof. Dr. Johannes Kästner
Research Associate: Jan Meisner
Institute of Theoretical Chemistry

2-5
Highly Parallel Optimization Methods

Project Coordinator: Prof. Dr.-Ing. Michael Resch
Research Associate: Marius Poke
High Performance Computing Center Stuttgart (HLRS)

2-6
Online Data Reduction Techniques for High Performance Simulations

Project Coordinator: Prof. Dr.-Ing. Sven Simon
Research Associate: Seyyed Mahdi Najmabadi
Institute for Parallel and Distributed Systems

2-7
Scalable Electronic Structure Methods
Project Coordinator: Prof. Dr. Hans-Joachim Werner
Research Associate: Max Schwilk
Institute of Theoretical Chemistry

2-8
Simulation on Reconfigurable Heterogeneous Computer Architectures

Project Coordinator: Prof. Dr. Hans-Joachim Wunderlich
Research Associate: Alexander Schöll
Institute of Computer Architecture and Computer Engineering

2-9
Development of methods for the efficient calculation of relative free energies

Project Coordinator: JP Dr.-Ing. Niels Hansen
Research Associate: Julia Gebhardt
Institute of Thermodynamics and Thermal Process Engineering

2-10 (completed)
Crystallization of Charged Macromolecules
Project Coordinator: JP Dr. Axel Arnold
Research Associate: Kai Kratzer
Institute for Computational Physics

2-11 (completed)
Development of transferable force fields for phase equilibria and applications to larger molecules

Project Coordinator: Prof. Dr.-Ing. Joachim Groß
Research Associate: Andrea Hemmen
Institute of Thermodynamics and Thermal Process Engineering

2-12 (completed)
The molecular basis of substrate specificity: modelling structure and dynamics of lipases and PHA depolymerases at water-substrate interfaces

Project Coordinator: Apl. Prof. Dr. Jürgen Pleiss
Research Associate: Sven Benson
Institute of Technical Biochemistry

2-13 
Auto-Tuning for High-Performance Computing on Heterogeneous Hardware
Project Coordinator: JP Dr. Dirk Pflüger
Research Associate: David Pfander
Institute for Parallel and Distributed Systems

2-14
Synthetic biology: simulation and design of novel enoate reductases
Project Coordinator: Apl. Prof. Dr. Jürgen Pleiss
Research Associate: Sven Benson
Institute of Technical Biochemistry

2-15
Thermodynamic and Structural Aspects of Protein Stability
Project Coordinator: JP Dr.-Ing. Niels Hansen
Research Associate: Dennis Markthaler
Institute of Thermodynamics and Thermal Process Engineering

2-16
Linear and non-linear response properties of open-shell molecules
Project Coordinator: Prof. Dr. Andreas Köhn
Research Associate: Pradipta Kumar Samanta
Institute for Theoretical Chemistry

2-17
Hardware-adaptive and self-balancing algorithms and data structures for the numerical simulation of PDE problems
Project Coordinator: Prof. Dr. Dominik Göddeke
Research Associate: Malte Schirwon
Institute of Applied Analysis and Numerical Simulation

2-associated
Adaptive Grid Implementation for Parallel Continuum Mechnics Methods in Particle Simulations
Project Coordinator: Prof. Dr. Miriam Mehl
Research Associate: Michael Lahnert
Institute for Parallel and Distributed Systems

2-associated
Visualisierungstechniken für elektromagnetische Felder
Project Coordinator: Prof. Dr. Thomas Ertl
Research Associate: Katrin Scharnowski
Institute for Visualization and Interactive Systems

  • informatics,
  • physics,
  • chemistry, and
  • chemical engineering.

Coordinators PN 2

Dieses Bild zeigt Kästner
Prof. Dr.

Johannes Kästner

Professor for Computational Chemistry, Coordinator Project Network 2

Dieses Bild zeigt Wunderlich
Prof. Dr. rer. nat. habil.

Hans-Joachim Wunderlich

Coordinator Project Network 2