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Proceedings 2023 ESPResSo meetings
Jean-Noël Grad edited this page Jan 17, 2023
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- the custom GPU detection code was replaced with native CUDA support from CMake 3.22 (#4642)
- specify the CUDA compiler and toolkit with
CUDACXX=/path/to/nvcc cmake .. -D CUDAToolkit_ROOT=/path/to/toolkit
- bugs with high severity:
- broken checkpointing: LB boundaries, particle director and dipole moment
- broken reactions when using concurrent reactions that delete particles
- broken configurational moves in reactions
- broken Brownian integration of fixed particles
- draft release notes: 4.2.1
- contributions to community codes: LAMMPS, ESPResSo, waLBerla, kinetic lattice models
- deliverables:
- filesystem-based environments containing dependencies tailored for HPC (EESSI)
- waLBerla-ESPResSo integration including CUDA kernels
- refactoring electrostatics algorithms (e.g. replacing MPI FFT by shared memory FFT)
- ESPResSo is still missing the CUDA setters and getters (populations, density, etc.)
- ekin checkpointing is a work in progress
- planned for mid-February