We are pleased to announce the release of ESPResSo 5.0.
ESPResSo is an open-source simulation software for particle- and lattice-based modelling, used across soft matter, statistical physics, biophysics, and process engineering - from polyelectrolytes, gels and colloids to bacterial motion and super-capacitors.
A highlight of this release is the redesign of lattice-Boltzmann and electrokinetics on CPU and GPU using the HPC-ready waLBerla framework. This work was carried out in the context of the MultiXScale EuroHPC CoE. In addition to more fine-grained control of boundary conditions, it brings multi-GPU support for lattice-Boltzmann hydrodynamics coupled to molecular dynamics.
ESPResSo 5.0 also introduces support for shared-memory parallelism, delivering improved performance on hybrid CPU/GPU systems.
New features and algorithms were introduced to tackle challenging multiphysics problems: magnetodynamics solver, hydrodynamics under shear, Andersen and MTK barostats, per-particle selection of equations of motion, and integration with the Atomic Simulation Environment (ASE).
ESPResSo blends scalable algorithms with a Python interface to enable flexible simulation workflows and provide seamless integration with other scientific software.
The source code can be found at https://github.com/espressomd/espresso. Moreover, as part of the EuroHPC Center of Excellence multiXscale, ESPResSo is available on the EESSI software stack to simplify installations on workstations, computer clusters, and cloud environments.