Invitation to the ESPResSo Summer School 2021

Combining particle-based and continuum modelling in soft matter physics with ESPResSo, PyStencils, and LbmPy

Date:
Oct 11-15, 2021

Location:
(to be announced)

Register:
https://www.cecam.org/workshop-details/1070

Schedule: (to be announced)

Notes from the Organizers

Due to the uncertainty related to the ongoing Covid-19 situation, it is unclear at this time whether the summer school will be held as a physical, virtual or hybrid event. We expect to make a decision in July, so as to give participants enough time to find accommodation if the event is held physically. The originally planned dates for the school are not expected to change.

Even if the school is held online, we will maintain its highly interactive nature, including Q&A sessions with the speakers, scientific discussions and tutoring by experienced ESPResSo users and developers. To offer the best tutoring, the number of participants is limited. An early application is therefore recommended.

When registering for this course, please tell us if you are interested in virtual or physical attendance. If both options are possible for you, please rank them by preference.

Course description

In this school, participants learn to conduct simulations in the fields of statistical physics, soft matter and active matter using the software ESPResSo. It is an open-source particle-based simulation package with a focus on coarse-grained molecular dynamics models. In addition, it offers a wide range of schemes for solving electrostatics, magnetostatics, hydrodynamics and electrokinetics, as well as algorithms for active matter, rigid bodies, and chemical reactions[1].

ESPResSo consists of an MPI-parallelized simulation core written in C++ and a scripting interface in Python. This allows for good interoperability with other science and visualization tools for Python. ESPResSo can join forces with waLBerla, a high performance code for lattice-Boltzmann hydrodynamics and other lattice-based schemes for electrokinetics and related fields[2].

In this school, after an introduction to particle-based simulations and the simulation codes, we will focus on combining particle- and field-based approaches in simulations of soft matter. We will explore topics such as electrophoretic mobility of colloids, diffusion of polymers, and describing ions on the continuum level via electrokinetic equations.

We will provide an introduction to PyStencils[3] and LbmPy. These Python packages allow for the rapid prototyping of lattice-based algorithms, which can then be used together with waLBerla and ESPResSo. These packages are also used to generate the lattice-Boltzmann and electrokinetics kernels in ESPResSo.

Lectures will provide an introduction to the physics and simulation model building as well as an overview of the necessary simulation algorithms. During the afternoon, participants will practice running their own simulations in hands-on sessions. The teaching material will be provided electronically to the participants.

Many of the lectures and hands-on sessions will be taught by developers of the software. Hence, the school will also provide a platform for discussion between developers and users about the future of the software. Also, users can get advice on their specific simulation projects. The final day of the school will be dedicated to research talks on projects that have been conducted using ESPResSo and waLBerla.

Attendance to the summer school is free.

[1] F. Weik, R. Weeber, K. Szuttor, K. Breitsprecher, J. de Graaf, M. Kuron, J. Landsgesell, H. Menke, D. Sean, C. Holm, Eur. Phys. J. Spec. Top., 227, 1789-1816 (2019) DOI:10.1140/epjst/e2019-800186-9
[2] M. Bauer, S. Eibl, C. Godenschwager, N. Kohl, M. Kuron, C. Rettinger, F. Schornbaum, C. Schwarzmeier, D. Thönnes, H. Köstler, U. Rüde, Computers & Mathematics with Applications, 81, 478-501 (2021) DOI:10.1016/j.camwa.2020.01.007
[3] M. Bauer, J. Hötzer, D. Ernst, J. Hammer, M. Seiz, H. Hierl, J. Hönig, H. Köstler, G. Wellein, B. Nestler, U. Rüde, Code generation for massively parallel phase-field simulations. Published in: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis (2019) DOI:10.1145/3295500.3356186