Proceedings 2025 ESPResSo meetings

Proceedings of the 2025 ESPResSo meetings

2025-03-04

Current progress

• MSD accumulator seems to yields incorrect values after 1 million time steps
• LB GPU implementation doesn't yet support more than 1024 grid point in any direction (walberla/walberla#255)
• EK flux boundary conditions are not stable in the ghost layer
• Heffte re-implementation of the P3M algorithm now works on 1 MPI rank

NpT-ensemble based on the MTK equations

• current NpT implementation has convergence issues
• current NpT implementation yields incorrect compressibility for a WCA gas
• Nosé–Hoover implementation yields correct compressibility for a WCA gas

Kokkos-based short-range force calculation

• leverage shared-memory parallelization with Cabana data structures
• store particle cells as a struct of arrays (SoA) instead of the currently implemented array of structs (AoS)
• Cabana leverages Kokkos to run algorithms with various backends, such as OpenMP, CUDA, SYCL, HPX

2025-02-11

Diffoscope

• Diffoscope packager workflow articles on Fedora Magazine and Fedora Project
  • relevant for open source software that leverages code-generation (Cython, PyStencils)
  • ESPResSo 4.2 now produces reproducible builds on Fedora Rawhide
  • howtos for Fedora and Debian

Lattice builder

• diamond lattice builder currently being implemented for pyMBE
• offers finer control over network topology, functionalization and coarse-graining workflows