Proceedings 2024 ESPResSo meetings

Proceedings of the 2024 ESPResSo meetings

2024-01-30

Propagation refactoring

• it is now possible to choose the exact equations of motions solved for each particle
• more combinations of integrators and thermostats are allowed
• one can mix different types of virtual sites in the same simulation
• a new Python interface needs to be designed (target for next meeting)

Software and hardware changes

• CUDA 12.0 is now the default everywhere at the ICP
• GTX 980 GPUs are being removed from ICP workstations (GTX 1000 and higher are needed for double-precision atomicAdd)
• Python 3.12 changes the way we use the unittest module (#4852)
• Python virtual environments becomes mandatory for pip install in Ubuntu 24.04
  • user guide needs to reflect that change

2024-01-09

New live visualizer

• ZnDraw bridge is currently being developed for ESPResSo
• supports live visualization in the web browser
• the plan is to re-implement all features available in the ESPResSo OpenGL visualizer

Dropping CUDA 11 support

• CUDA 12 will be the default in Ubuntu 24.04, due April 2024
• CUDA 12 is required for C++20, which makes contributing to ESPResSo significantly easier (#4846)
• compute clusters and supercomputers where ESPResSo is currently used already provide compiler toolchains compatible with CUDA 12